@MOLECULE 118984466 220 227 1 SMALL USER_CHARGES @ATOM 1 Cl1 6.1612 6.0375 7.9147 Cl 1 noname -0.0846 2 O1 8.3752 9.4828 3.9832 O.2 1 noname -0.2884 3 O2 9.1423 8.6362 0.7597 O.2 1 noname -0.2900 4 O3 4.5534 10.9642 7.0452 O.2 1 noname -0.2900 5 O4 12.4380 8.5447 0.8079 O.2 1 noname -0.2924 6 O5 1.9069 6.8897 5.2193 O.2 1 noname -0.2899 7 O6 4.4890 2.7184 6.3121 O.2 1 noname -0.2899 8 O7 5.5411 4.4116 1.6156 O.2 1 noname -0.2893 9 O8 7.4952 5.3254 -0.3159 O.3 1 noname -0.3941 10 O9 10.2944 6.5273 2.1358 O.2 1 noname -0.2898 11 O10 -0.7441 6.5429 13.6137 O.2 1 noname -0.2761 12 O11 10.5767 2.3085 3.6668 O.2 1 noname -0.2899 13 O12 13.3888 2.9322 7.8542 O.2 1 noname -0.2899 14 O13 10.2400 1.4917 -0.2897 O.2 1 noname -0.2695 15 O14 10.8620 -0.7910 -5.2953 O.2 1 noname -0.2877 16 O15 14.3513 -1.0721 4.2320 O.2 1 noname -0.2972 17 O16 13.8250 -1.4874 -1.9240 O.2 1 noname -0.2862 18 N1 6.8179 10.4191 2.6273 N.3 1 noname -0.0560 19 N2 5.4676 9.7187 5.3829 N.3 1 noname -0.0664 20 N3 9.9013 10.5032 1.7566 N.3 1 noname -0.0665 21 N4 3.6968 7.6125 6.4103 N.3 1 noname -0.0663 22 N5 11.7733 12.0082 8.5351 N.3 1 noname -0.3144 23 N6 12.5103 10.7328 0.3635 N.3 1 noname -0.0852 24 N7 3.9305 4.6363 5.2578 N.3 1 noname -0.0660 25 N8 6.3557 3.8738 3.6469 N.3 1 noname -0.0654 26 N9 -0.2299 5.2407 11.7905 N.3 1 noname -0.1380 27 N10 8.8920 4.7319 2.1300 N.3 1 noname -0.0648 28 N11 11.7879 4.1871 3.3330 N.3 1 noname -0.0660 29 N12 8.5280 -0.0314 -0.4021 N.3 1 noname -0.1358 30 N13 12.9363 2.4104 5.7163 N.3 1 noname -0.0660 31 N14 0.4418 7.4800 11.9693 N.3 1 noname -0.0688 32 N15 14.6230 0.2458 6.0324 N.3 1 noname -0.0729 33 N16 11.8336 -0.5408 -1.4095 N.3 1 noname -0.0591 34 N17 15.0273 2.2879 0.4873 N.2 1 noname -0.2528 35 N18 12.3144 -1.2200 -3.6079 N.3 1 noname 0.0763 36 C1 7.4578 10.1853 1.3409 C.3 1 noname 0.0907 37 C2 7.2091 11.5244 0.6146 C.3 1 noname -0.0274 38 C3 5.9444 12.0988 1.2856 C.3 1 noname -0.0379 39 C4 5.5759 11.0941 2.3875 C.3 1 noname 0.0067 40 C5 7.3050 10.1315 3.8965 C.2 1 noname 0.0541 41 C6 6.6308 10.5338 5.1820 C.3 1 noname 0.0880 42 C7 8.8791 9.7522 1.2632 C.2 1 noname 0.0493 43 C8 7.5355 10.4507 6.4450 C.3 1 noname -0.0288 44 C9 8.7409 11.3995 6.3629 C.3 1 noname -0.0501 45 C10 9.6391 11.2459 7.6006 C.3 1 noname -0.0406 46 C11 3.3512 9.0078 6.4626 C.3 1 noname 0.0880 47 C12 4.5051 9.9354 6.3258 C.2 1 noname 0.0493 48 C13 11.1281 9.9272 2.2166 C.3 1 noname 0.0847 49 C14 2.5713 9.2128 7.7944 C.3 1 noname -0.0265 50 C15 10.8681 12.1338 7.3831 C.3 1 noname -0.0046 51 C16 3.3411 8.8553 9.1366 C.3 1 noname -0.0451 52 C17 11.7369 10.8010 3.3330 C.3 1 noname -0.0408 53 C18 12.0616 9.7026 1.0980 C.2 1 noname 0.0412 54 C19 2.4513 9.2005 10.3255 C.3 1 noname -0.0627 55 C20 3.7152 7.3606 9.3880 C.3 1 noname -0.0627 56 C21 13.0007 12.8340 8.3933 C.3 1 noname 0.0011 57 C22 2.8969 6.6084 5.9388 C.2 1 noname 0.0495 58 C23 3.1551 5.1904 6.3130 C.3 1 noname 0.0918 59 C24 1.8796 4.3359 6.5727 C.3 1 noname -0.0035 60 C25 13.8061 12.7474 9.6825 C.3 1 noname -0.0500 61 C26 13.9625 12.4138 7.2624 C.3 1 noname -0.0500 62 C27 1.2778 4.5402 7.9110 C.2 1 noname -0.0531 63 C28 4.5668 3.4393 5.2808 C.2 1 noname 0.0495 64 C29 5.2393 3.0167 4.0295 C.3 1 noname 0.0918 65 C30 5.6532 1.5319 4.1221 C.3 1 noname -0.0035 66 C31 1.3196 3.5270 8.8868 C.2 1 noname -0.0485 67 C32 0.6546 5.7673 8.2152 C.2 1 noname -0.0485 68 C33 0.8019 3.7674 10.1789 C.2 1 noname -0.0333 69 C34 0.0710 5.9709 9.4735 C.2 1 noname -0.0333 70 C35 6.3556 1.0508 2.9386 C.2 1 noname -0.0541 71 C36 0.2111 5.0097 10.5015 C.2 1 noname -0.0209 72 C37 6.4682 4.5509 2.4539 C.2 1 noname 0.0505 73 C38 7.6385 5.4450 2.1511 C.3 1 noname 0.1109 74 C39 7.7246 0.7576 3.0802 C.2 1 noname -0.0490 75 C40 5.7075 0.9239 1.6888 C.2 1 noname -0.0490 76 C41 7.4664 6.2029 0.8057 C.3 1 noname 0.0675 77 C42 11.3525 4.4094 1.9879 C.3 1 noname 0.0918 78 C43 8.4670 0.4011 1.9508 C.2 1 noname -0.0346 79 C44 6.4554 0.5547 0.5619 C.2 1 noname -0.0346 80 C45 10.1519 5.2841 2.0665 C.2 1 noname 0.0500 81 C46 7.8386 0.3277 0.6896 C.2 1 noname -0.0218 82 C47 12.5018 5.0099 1.1300 C.3 1 noname -0.0019 83 C48 11.7496 3.1641 5.5663 C.3 1 noname 0.0918 84 C49 -0.2059 6.4319 12.4775 C.2 1 noname 0.0340 85 C50 11.3552 3.1763 4.1320 C.2 1 noname 0.0495 86 C51 10.6342 2.5729 6.4660 C.3 1 noname -0.0035 87 C52 13.7671 4.2398 1.0993 C.2 1 noname -0.0191 88 C53 14.9239 1.4551 6.7566 C.3 1 noname 0.0917 89 C54 9.7362 0.4519 -0.7815 C.2 1 noname 0.1382 90 C55 13.7110 2.3013 6.8236 C.2 1 noname 0.0495 91 C56 10.4581 -0.3520 -1.7726 C.3 1 noname 0.0976 92 C57 15.5299 1.1390 8.1473 C.3 1 noname -0.0034 93 C58 9.4024 3.3646 6.6018 C.2 1 noname -0.0499 94 C59 16.8004 0.4080 8.0657 C.2 1 noname -0.0488 95 C60 10.2767 0.1640 -3.2230 C.3 1 noname 0.0460 96 C61 14.9426 4.7845 1.6705 C.2 1 noname -0.0364 97 C62 13.8494 2.9642 0.4952 C.2 1 noname 0.0021 98 C63 8.3419 2.8087 7.3581 C.2 1 noname -0.0461 99 C64 9.2566 4.6638 6.0468 C.2 1 noname -0.0461 100 C65 16.7502 -1.0009 8.1319 C.2 1 noname -0.0422 101 C66 18.0350 1.1486 7.8991 C.2 1 noname -0.0514 102 C67 17.9371 -1.7474 8.0092 C.2 1 noname -0.0394 103 C68 16.1450 4.0528 1.6489 C.2 1 noname -0.0254 104 C69 11.1668 -0.6436 -4.0915 C.2 1 noname 0.0857 105 C70 19.1819 -1.0777 7.8393 C.2 1 noname -0.0404 106 C71 12.6989 -1.0985 -2.3005 C.2 1 noname 0.0011 107 C72 19.2168 0.3287 7.7956 C.2 1 noname -0.0459 108 C73 14.6996 0.0377 4.6821 C.2 1 noname 0.0390 109 C74 7.2304 3.5976 7.6815 C.2 1 noname -0.0257 110 C75 8.1499 5.4461 6.3553 C.2 1 noname -0.0257 111 C76 16.1623 2.7858 1.0426 C.2 1 noname -0.0028 112 C77 7.2102 4.9345 7.2507 C.2 1 noname -0.0126 113 C78 17.9033 -3.1617 8.0480 C.2 1 noname -0.0474 114 C79 20.3675 -1.8389 7.7121 C.2 1 noname -0.0476 115 C80 15.1477 1.0146 3.6876 C.3 1 noname 0.0095 116 C81 19.0836 -3.9050 7.9164 C.2 1 noname -0.0569 117 C82 20.3149 -3.2461 7.7483 C.2 1 noname -0.0570 118 H1 6.8613 9.4164 0.8286 H 1 noname 0.0568 119 H2 7.0623 11.3718 -0.4550 H 1 noname 0.0288 120 H3 8.0412 12.2183 0.7493 H 1 noname 0.0288 121 H4 5.1267 12.1999 0.5751 H 1 noname 0.0280 122 H5 6.1539 13.0815 1.7173 H 1 noname 0.0280 123 H6 4.8352 10.3694 2.0253 H 1 noname 0.0436 124 H7 5.1437 11.6252 3.2360 H 1 noname 0.0436 125 H8 6.3338 11.5855 5.1126 H 1 noname 0.0566 126 H9 6.9896 10.7549 7.3384 H 1 noname 0.0287 127 H10 7.8707 9.4205 6.5872 H 1 noname 0.0287 128 H11 8.4136 12.4408 6.2592 H 1 noname 0.0268 129 H12 9.3189 11.1586 5.4816 H 1 noname 0.0268 130 H13 5.3652 8.9379 4.8203 H 1 noname 0.1318 131 H14 9.7758 11.4617 1.8574 H 1 noname 0.1318 132 H15 9.1036 11.5652 8.4954 H 1 noname 0.0279 133 H16 9.9601 10.2019 7.7189 H 1 noname 0.0279 134 H17 2.6832 9.2557 5.6342 H 1 noname 0.0566 135 H18 10.9006 8.9695 2.6979 H 1 noname 0.0563 136 H19 1.6422 8.6378 7.7289 H 1 noname 0.0290 137 H20 2.2409 10.2624 7.8465 H 1 noname 0.0290 138 H21 10.5534 13.1741 7.2345 H 1 noname 0.0428 139 H22 11.3422 11.7615 6.4722 H 1 noname 0.0428 140 H23 4.2646 9.4778 9.2086 H 1 noname 0.0298 141 H24 4.5159 7.3536 6.8569 H 1 noname 0.1318 142 H25 12.6428 10.3423 3.7318 H 1 noname 0.0251 143 H26 11.0325 10.8760 4.1498 H 1 noname 0.0251 144 H27 11.9521 11.8087 2.9765 H 1 noname 0.0251 145 H28 11.2339 12.3528 9.3414 H 1 noname 0.1224 146 H29 2.8610 8.8810 11.2851 H 1 noname 0.0233 147 H30 1.4798 8.7576 10.1605 H 1 noname 0.0233 148 H31 4.2355 7.2717 10.3416 H 1 noname 0.0233 149 H32 2.8073 6.7579 9.4119 H 1 noname 0.0233 150 H33 2.2979 10.2796 10.3334 H 1 noname 0.0233 151 H34 4.3639 7.0086 8.5859 H 1 noname 0.0233 152 H35 12.7062 13.8712 8.2335 H 1 noname 0.0459 153 H36 3.7427 5.1325 7.2316 H 1 noname 0.0569 154 H37 1.1368 4.5490 5.8039 H 1 noname 0.0337 155 H38 2.2336 3.3052 6.5523 H 1 noname 0.0337 156 H39 12.2390 11.6384 0.5832 H 1 noname 0.1271 157 H40 13.1029 10.5703 -0.3841 H 1 noname 0.1271 158 H41 14.8227 13.0831 7.2496 H 1 noname 0.0246 159 H42 13.4442 12.4698 6.3052 H 1 noname 0.0246 160 H43 14.3000 11.3916 7.4336 H 1 noname 0.0246 161 H44 14.7091 13.3505 9.5880 H 1 noname 0.0246 162 H45 13.2053 13.1203 10.5120 H 1 noname 0.0246 163 H46 14.0805 11.7093 9.8705 H 1 noname 0.0246 164 H47 3.9955 5.1548 4.4432 H 1 noname 0.1319 165 H48 4.4527 3.0508 3.2711 H 1 noname 0.0569 166 H49 4.7690 0.9183 4.2944 H 1 noname 0.0337 167 H50 6.3685 1.4898 4.9435 H 1 noname 0.0337 168 H51 1.7476 2.6118 8.6872 H 1 noname 0.0626 169 H52 0.6106 6.5276 7.5369 H 1 noname 0.0626 170 H53 7.0945 3.9635 4.2691 H 1 noname 0.1319 171 H54 0.8708 3.0318 10.8880 H 1 noname 0.0639 172 H55 -0.4619 6.8318 9.6246 H 1 noname 0.0639 173 H56 7.6790 6.2077 2.9354 H 1 noname 0.0590 174 H57 8.1995 0.8094 3.9895 H 1 noname 0.0626 175 H58 4.7035 1.1069 1.5792 H 1 noname 0.0626 176 H59 8.8431 3.7653 2.1402 H 1 noname 0.1319 177 H60 -0.5567 4.4744 12.2738 H 1 noname 0.1384 178 H61 6.5237 6.7500 0.8149 H 1 noname 0.0585 179 H62 8.3025 6.8921 0.6877 H 1 noname 0.0585 180 H63 11.0720 3.4697 1.5050 H 1 noname 0.0569 181 H64 9.4613 0.1838 2.0572 H 1 noname 0.0639 182 H65 5.9931 0.4626 -0.3478 H 1 noname 0.0639 183 H66 12.1491 5.1701 0.1111 H 1 noname 0.0337 184 H67 12.7401 5.9584 1.6114 H 1 noname 0.0337 185 H68 11.9976 4.1793 5.8921 H 1 noname 0.0569 186 H69 12.4049 4.8307 3.7169 H 1 noname 0.1319 187 H70 8.1355 -0.7240 -0.9549 H 1 noname 0.1371 188 H71 10.3848 1.5687 6.1231 H 1 noname 0.0337 189 H72 11.0083 2.4431 7.4816 H 1 noname 0.0337 190 H73 7.3835 5.8444 -1.1397 H 1 noname 0.2101 191 H74 13.2271 1.9122 4.9499 H 1 noname 0.1319 192 H75 15.6644 2.0506 6.2166 H 1 noname 0.0569 193 H76 14.8148 0.5606 8.7323 H 1 noname 0.0337 194 H77 15.7206 2.1139 8.5960 H 1 noname 0.0337 195 H78 10.0249 -1.3590 -1.7583 H 1 noname 0.0572 196 H79 0.9300 7.3616 11.1088 H 1 noname 0.1285 197 H80 0.4533 8.3412 12.3990 H 1 noname 0.1285 198 H81 14.9402 5.7120 2.1072 H 1 noname 0.0626 199 H82 9.2411 0.0222 -3.5323 H 1 noname 0.0382 200 H83 10.5355 1.2152 -3.3497 H 1 noname 0.0382 201 H84 13.0352 2.5267 0.0547 H 1 noname 0.0842 202 H85 14.3067 -0.5013 6.5589 H 1 noname 0.1318 203 H86 12.1272 -0.3378 -0.5060 H 1 noname 0.1332 204 H87 8.3733 1.8460 7.7102 H 1 noname 0.0626 205 H88 9.9546 5.0940 5.4421 H 1 noname 0.0626 206 H89 15.8572 -1.4968 8.2577 H 1 noname 0.0632 207 H90 18.0738 2.2826 7.8502 H 1 noname 0.0625 208 H91 16.9950 4.4371 2.0705 H 1 noname 0.0638 209 H92 20.1184 0.7940 7.6821 H 1 noname 0.0629 210 H93 6.4694 3.2167 8.2572 H 1 noname 0.0638 211 H94 8.0626 6.3956 5.9717 H 1 noname 0.0638 212 H95 12.8783 -1.7198 -4.2157 H 1 noname 0.1414 213 H96 17.0198 2.2296 1.0270 H 1 noname 0.0839 214 H97 17.0022 -3.6591 8.1719 H 1 noname 0.0629 215 H98 21.2778 -1.3809 7.5893 H 1 noname 0.0629 216 H99 14.3405 1.2111 2.9819 H 1 noname 0.0324 217 H100 15.4259 1.9418 4.1887 H 1 noname 0.0324 218 H101 16.0102 0.6182 3.1518 H 1 noname 0.0324 219 H102 19.0461 -4.9289 7.9425 H 1 noname 0.0622 220 H103 21.1821 -3.7951 7.6501 H 1 noname 0.0622 @BOND 1 1 112 1 2 2 40 2 3 3 42 2 4 4 47 2 5 5 53 2 6 6 57 2 7 7 63 2 8 8 72 2 9 9 76 1 10 9 190 1 11 10 80 2 12 11 84 2 13 12 85 2 14 13 90 2 15 14 89 2 16 15 104 2 17 16 108 2 18 17 106 2 19 18 36 1 20 18 39 1 21 18 40 1 22 41 19 1 23 19 47 1 24 19 130 1 25 20 42 1 26 48 20 1 27 20 131 1 28 46 21 1 29 21 57 1 30 21 141 1 31 22 50 1 32 22 56 1 33 22 145 1 34 23 53 1 35 23 156 1 36 23 157 1 37 58 24 1 38 24 63 1 39 24 164 1 40 64 25 1 41 25 72 1 42 25 170 1 43 26 71 1 44 26 84 1 45 26 177 1 46 73 27 1 47 27 80 1 48 27 176 1 49 77 28 1 50 28 85 1 51 28 186 1 52 29 81 1 53 29 89 1 54 29 187 1 55 83 30 1 56 30 90 1 57 30 191 1 58 31 84 1 59 31 196 1 60 31 197 1 61 88 32 1 62 32 108 1 63 32 202 1 64 33 91 1 65 33 106 1 66 33 203 1 67 34 97 1 68 34 111 2 69 35 104 1 70 35 106 1 71 35 212 1 72 36 37 1 73 36 42 1 74 36 118 1 75 37 38 1 76 37 119 1 77 37 120 1 78 38 39 1 79 38 121 1 80 38 122 1 81 39 123 1 82 39 124 1 83 40 41 1 84 41 43 1 85 41 125 1 86 43 44 1 87 43 126 1 88 43 127 1 89 44 45 1 90 44 128 1 91 44 129 1 92 45 50 1 93 45 132 1 94 45 133 1 95 46 47 1 96 46 49 1 97 46 134 1 98 48 52 1 99 48 53 1 100 48 135 1 101 49 51 1 102 49 136 1 103 49 137 1 104 50 138 1 105 50 139 1 106 51 54 1 107 51 55 1 108 51 140 1 109 52 142 1 110 52 143 1 111 52 144 1 112 54 146 1 113 54 147 1 114 54 150 1 115 55 148 1 116 55 149 1 117 55 151 1 118 56 60 1 119 56 61 1 120 56 152 1 121 57 58 1 122 58 59 1 123 58 153 1 124 59 62 1 125 59 154 1 126 59 155 1 127 60 161 1 128 60 162 1 129 60 163 1 130 61 158 1 131 61 159 1 132 61 160 1 133 62 66 2 134 62 67 1 135 63 64 1 136 64 65 1 137 64 165 1 138 65 70 1 139 65 166 1 140 65 167 1 141 66 68 1 142 66 168 1 143 67 69 2 144 67 169 1 145 68 71 2 146 68 171 1 147 69 71 1 148 69 172 1 149 70 74 2 150 70 75 1 151 72 73 1 152 73 76 1 153 73 173 1 154 74 78 1 155 74 174 1 156 75 79 2 157 75 175 1 158 76 178 1 159 76 179 1 160 77 80 1 161 77 82 1 162 77 180 1 163 78 81 2 164 78 181 1 165 79 81 1 166 79 182 1 167 82 87 1 168 82 183 1 169 82 184 1 170 83 85 1 171 83 86 1 172 83 185 1 173 86 93 1 174 86 188 1 175 86 189 1 176 87 96 1 177 87 97 2 178 88 90 1 179 88 92 1 180 88 192 1 181 91 89 1 182 91 95 1 183 91 195 1 184 92 94 1 185 92 193 1 186 92 194 1 187 93 98 2 188 93 99 1 189 94 100 2 190 94 101 1 191 95 104 1 192 95 199 1 193 95 200 1 194 96 103 2 195 96 198 1 196 97 201 1 197 98 109 1 198 98 204 1 199 99 110 2 200 99 205 1 201 100 102 1 202 100 206 1 203 101 107 2 204 101 207 1 205 102 105 1 206 102 113 2 207 103 111 1 208 103 208 1 209 105 107 1 210 105 114 2 211 107 209 1 212 108 115 1 213 109 112 2 214 109 210 1 215 110 112 1 216 110 211 1 217 111 213 1 218 113 116 1 219 113 214 1 220 114 117 1 221 114 215 1 222 115 216 1 223 115 217 1 224 115 218 1 225 116 117 2 226 116 219 1 227 117 220 1 @SUBSTRUCTURE 1 noname 1