@MOLECULE 121225236 143 144 1 SMALL USER_CHARGES @ATOM 1 O1 6.0192 12.5228 1.6651 O.3 1 noname -0.1913 2 O2 7.2139 17.4550 0.9373 O.3 1 noname -0.3906 3 O3 9.5656 13.9543 0.9957 O.2 1 noname -0.2891 4 O4 4.0645 14.3025 -3.5581 O.3 1 noname -0.3861 5 O5 7.6438 11.3607 2.9651 O.2 1 noname -0.2465 6 O6 6.4397 14.7344 -2.4700 O.2 1 noname -0.2889 7 O7 3.2071 15.6121 1.7327 O.2 1 noname -0.2889 8 O8 0.9315 12.5585 3.9516 O.2 1 noname -0.2889 9 O9 1.3401 13.4738 -0.2055 O.3 1 noname -0.3815 10 O10 6.1576 15.0287 3.0379 O.2 1 noname -0.2875 11 O11 -2.9364 13.6252 1.3932 O.2 1 noname -0.2898 12 O12 -0.4318 10.1141 4.8714 O.2 1 noname -0.2900 13 O13 2.9015 11.1337 -0.3182 O.2 1 noname -0.2877 14 O14 0.0215 15.0071 5.8121 O.2 1 noname -0.2903 15 O15 5.0222 7.9325 -2.7486 O.3 1 noname -0.2861 16 N1 7.9294 12.8823 -0.1630 N.3 1 noname -0.0646 17 N2 6.5740 15.1373 -0.2445 N.3 1 noname -0.0638 18 N3 3.8679 14.7729 -0.2049 N.3 1 noname -0.0635 19 N4 2.6295 13.1957 2.8815 N.3 1 noname -0.0634 20 N5 -0.8024 13.1419 1.6982 N.3 1 noname -0.0644 21 N6 -1.7887 10.8758 3.4508 N.3 1 noname -0.0664 22 N7 -0.8734 13.0535 6.0643 N.3 1 noname -0.0666 23 N8 5.6562 13.8825 4.8740 N.3 1 noname -0.0805 24 N9 1.2417 9.7994 0.1397 N.3 1 noname -0.0808 25 N10 -3.9182 8.9019 -1.3776 N.2 1 noname -0.2644 26 N11 -3.2035 14.8080 4.6741 N.3 1 noname -0.3205 27 N12 -4.2212 7.6827 -3.1973 N.3 1 noname -0.1342 28 N13 -6.0477 8.1590 -2.0229 N.3 1 noname -0.1342 29 C1 7.9935 15.3497 -0.1526 C.3 1 noname 0.1140 30 C2 8.2575 16.4830 0.9061 C.3 1 noname 0.0806 31 C3 7.9185 11.5962 0.4595 C.3 1 noname 0.1027 32 C4 9.3134 10.8786 0.4493 C.3 1 noname -0.0190 33 C5 9.5660 17.2651 0.6861 C.3 1 noname -0.0189 34 C6 8.5739 14.0225 0.2345 C.2 1 noname 0.0509 35 C7 9.9976 10.8883 -0.9378 C.3 1 noname -0.0515 36 C8 4.6196 13.9382 -1.1168 C.3 1 noname 0.1180 37 C9 3.7090 13.3217 1.9409 C.3 1 noname 0.1233 38 C10 7.2218 11.7899 1.8215 C.2 1 noname 0.1534 39 C11 5.0685 12.9543 2.6478 C.3 1 noname 0.1641 40 C12 9.2488 9.3912 0.8316 C.3 1 noname -0.0605 41 C13 5.9021 14.6657 -1.3397 C.2 1 noname 0.0514 42 C14 3.8644 13.4562 -2.4303 C.3 1 noname 0.1033 43 C15 9.7688 18.2537 1.8361 C.3 1 noname -0.0602 44 C16 9.4866 18.0303 -0.6364 C.3 1 noname -0.0602 45 C17 3.6252 14.5879 1.1450 C.2 1 noname 0.0516 46 C18 9.1041 10.1717 -1.9522 C.3 1 noname -0.0650 47 C19 0.3740 12.2996 1.7190 C.3 1 noname 0.1224 48 C20 -2.7078 11.6911 2.7023 C.3 1 noname 0.0878 49 C21 -1.7247 11.9135 5.8578 C.3 1 noname 0.0880 50 C22 -1.6032 11.0902 7.1589 C.3 1 noname -0.0265 51 C23 4.1706 12.0343 -2.8312 C.2 1 noname -0.0538 52 C24 1.3408 12.7203 2.7991 C.2 1 noname 0.0516 53 C25 -2.0842 11.7406 8.4518 C.3 1 noname -0.0451 54 C26 -3.5804 10.7174 1.8656 C.3 1 noname -0.0271 55 C27 5.6411 14.0033 3.5299 C.2 1 noname 0.0485 56 C28 -2.1187 12.8307 1.9233 C.2 1 noname 0.0501 57 C29 0.8195 12.2214 0.2210 C.3 1 noname 0.1510 58 C30 -1.3214 10.9764 4.7202 C.2 1 noname 0.0493 59 C31 -2.9981 10.1700 0.5569 C.3 1 noname -0.0314 60 C32 -1.8801 10.7706 9.6173 C.3 1 noname -0.0627 61 C33 -3.5701 12.0836 8.3281 C.3 1 noname -0.0627 62 C34 3.1326 11.0751 -2.9719 C.2 1 noname -0.0394 63 C35 5.5020 11.5688 -2.9673 C.2 1 noname -0.0394 64 C36 -4.2057 9.5992 -0.2096 C.3 1 noname 0.0419 65 C37 1.6983 11.0504 -0.0143 C.2 1 noname 0.0480 66 C38 -0.9085 14.2812 5.4286 C.2 1 noname 0.0489 67 C39 3.4144 9.6950 -2.9267 C.2 1 noname -0.0288 68 C40 5.7903 10.1898 -2.9792 C.2 1 noname -0.0288 69 C41 -1.7706 14.8408 4.3575 C.3 1 noname 0.0760 70 C42 4.7474 9.2517 -2.8847 C.2 1 noname -0.0012 71 C43 -1.3465 16.2808 4.0618 C.3 1 noname -0.0414 72 C44 -4.7324 8.2794 -2.1576 C.2 1 noname -0.1445 73 H1 8.3867 15.6332 -1.1341 H 1 noname 0.0594 74 H2 8.3105 16.0547 1.9096 H 1 noname 0.0624 75 H3 7.2164 11.0034 -0.1363 H 1 noname 0.0581 76 H4 9.9891 11.3646 1.1485 H 1 noname 0.0321 77 H5 10.4042 16.5690 0.6534 H 1 noname 0.0324 78 H6 7.2862 12.9791 -0.8838 H 1 noname 0.1319 79 H7 10.1565 11.9182 -1.2573 H 1 noname 0.0267 80 H8 10.9574 10.3757 -0.8731 H 1 noname 0.0267 81 H9 4.9016 13.0349 -0.5767 H 1 noname 0.0597 82 H10 6.0706 15.2081 0.5808 H 1 noname 0.1319 83 H11 3.5841 12.5192 1.2665 H 1 noname 0.0599 84 H12 4.8718 12.0705 3.2708 H 1 noname 0.0730 85 H13 10.2513 8.9645 0.8019 H 1 noname 0.0234 86 H14 8.6077 8.8623 0.1263 H 1 noname 0.0234 87 H15 8.8414 9.2921 1.8377 H 1 noname 0.0234 88 H16 2.7965 13.5371 -2.2319 H 1 noname 0.0673 89 H17 10.6948 18.8072 1.6804 H 1 noname 0.0234 90 H18 8.9306 18.9498 1.8688 H 1 noname 0.0234 91 H19 9.8253 17.7085 2.7782 H 1 noname 0.0234 92 H20 10.4127 18.5838 -0.7920 H 1 noname 0.0234 93 H21 8.6485 18.7264 -0.6036 H 1 noname 0.0234 94 H22 9.3422 17.3260 -1.4556 H 1 noname 0.0234 95 H23 3.5582 15.6168 -0.5790 H 1 noname 0.1320 96 H24 9.5862 10.1785 -2.9297 H 1 noname 0.0230 97 H25 8.1443 10.6842 -2.0169 H 1 noname 0.0230 98 H26 8.9452 9.1417 -1.6327 H 1 noname 0.0230 99 H27 2.8911 13.4611 3.7748 H 1 noname 0.1320 100 H28 6.3674 17.0181 1.1677 H 1 noname 0.2105 101 H29 0.0809 11.2841 1.9673 H 1 noname 0.0599 102 H30 -3.3692 12.1174 3.4242 H 1 noname 0.0566 103 H31 -2.7386 12.2638 5.7033 H 1 noname 0.0566 104 H32 -0.5733 10.7551 7.2820 H 1 noname 0.0290 105 H33 -2.2235 10.2042 7.0231 H 1 noname 0.0290 106 H34 -1.5148 12.6521 8.6337 H 1 noname 0.0298 107 H35 -3.9040 9.8879 2.4943 H 1 noname 0.0288 108 H36 -4.4819 11.2523 1.5668 H 1 noname 0.0288 109 H37 -0.6580 14.0219 1.3403 H 1 noname 0.1320 110 H38 -0.0576 12.0564 -0.4176 H 1 noname 0.0720 111 H39 -1.4347 10.1420 2.9303 H 1 noname 0.1318 112 H40 -2.2962 9.3664 0.7797 H 1 noname 0.0286 113 H41 -2.5270 10.9425 -0.0509 H 1 noname 0.0286 114 H42 3.7391 15.2036 -3.3522 H 1 noname 0.2110 115 H43 -0.1926 12.9529 6.7791 H 1 noname 0.1318 116 H44 -3.9138 12.5485 9.2521 H 1 noname 0.0233 117 H45 -4.1395 11.1722 8.1462 H 1 noname 0.0233 118 H46 -3.7155 12.7747 7.4978 H 1 noname 0.0233 119 H47 -2.2238 11.2354 10.5414 H 1 noname 0.0233 120 H48 -2.4495 9.8591 9.4354 H 1 noname 0.0233 121 H49 -0.8215 10.5262 9.7055 H 1 noname 0.0233 122 H50 2.1538 11.3712 -2.9982 H 1 noname 0.0627 123 H51 6.2799 12.2259 -3.0168 H 1 noname 0.0627 124 H52 -4.9090 10.4023 -0.4297 H 1 noname 0.0515 125 H53 -4.7203 8.8868 0.4352 H 1 noname 0.0515 126 H54 5.2543 13.1102 5.2986 H 1 noname 0.1272 127 H55 6.0706 14.5693 5.4186 H 1 noname 0.1272 128 H56 2.6482 9.0176 -2.8820 H 1 noname 0.0650 129 H57 6.7607 9.8711 -3.0293 H 1 noname 0.0650 130 H58 -1.6699 14.2047 3.4782 H 1 noname 0.0556 131 H59 0.6498 14.1632 -0.1128 H 1 noname 0.2112 132 H60 0.3187 9.6440 0.3953 H 1 noname 0.1272 133 H61 1.8495 9.0540 0.0074 H 1 noname 0.1272 134 H62 -0.2824 16.3053 3.8267 H 1 noname 0.0251 135 H63 -1.9150 16.6599 3.2125 H 1 noname 0.0251 136 H64 -1.5400 16.9033 4.9354 H 1 noname 0.0251 137 H65 -3.7334 15.2067 3.8965 H 1 noname 0.1191 138 H66 -3.4967 13.8408 4.8257 H 1 noname 0.1191 139 H67 5.9932 7.8005 -2.7379 H 1 noname 0.2181 140 H68 -6.3345 8.6231 -1.2209 H 1 noname 0.1267 141 H69 -6.4886 8.5458 -2.7955 H 1 noname 0.1267 142 H70 -3.2606 7.8166 -3.2071 H 1 noname 0.1267 143 H71 -4.6078 8.0541 -4.0058 H 1 noname 0.1267 @BOND 1 1 38 1 2 1 39 1 3 30 2 1 4 2 100 1 5 3 34 2 6 42 4 1 7 4 114 1 8 5 38 2 9 6 41 2 10 7 45 2 11 8 52 2 12 57 9 1 13 9 131 1 14 10 55 2 15 11 56 2 16 12 58 2 17 13 65 2 18 14 66 2 19 15 70 1 20 15 139 1 21 16 31 1 22 16 34 1 23 16 78 1 24 17 29 1 25 17 41 1 26 17 82 1 27 18 36 1 28 18 45 1 29 18 95 1 30 37 19 1 31 19 52 1 32 19 99 1 33 47 20 1 34 20 56 1 35 20 109 1 36 48 21 1 37 21 58 1 38 21 111 1 39 49 22 1 40 22 66 1 41 22 115 1 42 23 55 1 43 23 126 1 44 23 127 1 45 24 65 1 46 24 132 1 47 24 133 1 48 25 64 1 49 25 72 2 50 69 26 1 51 26 137 1 52 26 138 1 53 27 72 1 54 27 142 1 55 27 143 1 56 28 72 1 57 28 140 1 58 28 141 1 59 29 30 1 60 29 34 1 61 29 73 1 62 30 33 1 63 30 74 1 64 31 32 1 65 31 38 1 66 31 75 1 67 32 35 1 68 32 40 1 69 32 76 1 70 33 43 1 71 33 44 1 72 33 77 1 73 35 46 1 74 35 79 1 75 35 80 1 76 36 41 1 77 36 42 1 78 36 81 1 79 37 39 1 80 37 45 1 81 37 83 1 82 39 55 1 83 39 84 1 84 40 85 1 85 40 86 1 86 40 87 1 87 42 51 1 88 42 88 1 89 43 89 1 90 43 90 1 91 43 91 1 92 44 92 1 93 44 93 1 94 44 94 1 95 46 96 1 96 46 97 1 97 46 98 1 98 47 52 1 99 47 57 1 100 47 101 1 101 48 54 1 102 48 56 1 103 48 102 1 104 49 50 1 105 49 58 1 106 49 103 1 107 50 53 1 108 50 104 1 109 50 105 1 110 51 62 2 111 51 63 1 112 53 60 1 113 53 61 1 114 53 106 1 115 54 59 1 116 54 107 1 117 54 108 1 118 57 65 1 119 57 110 1 120 59 64 1 121 59 112 1 122 59 113 1 123 60 119 1 124 60 120 1 125 60 121 1 126 61 116 1 127 61 117 1 128 61 118 1 129 62 67 1 130 62 122 1 131 63 68 2 132 63 123 1 133 64 124 1 134 64 125 1 135 66 69 1 136 67 70 2 137 67 128 1 138 68 70 1 139 68 129 1 140 69 71 1 141 69 130 1 142 71 134 1 143 71 135 1 144 71 136 1 @SUBSTRUCTURE 1 noname 1