@MOLECULE 118796431 150 156 1 SMALL USER_CHARGES @ATOM 1 S1 7.8689 11.3095 -0.1838 S.3 1 noname -0.0918 2 S2 8.7177 9.3712 -0.1854 S.3 1 noname -0.0918 3 O1 0.8380 12.4323 -1.9024 O.2 1 noname -0.2900 4 O2 1.8476 7.8319 -3.9910 O.2 1 noname -0.2899 5 O3 5.6301 13.5966 -0.3383 O.2 1 noname -0.2899 6 O4 4.6123 5.1433 -0.7256 O.2 1 noname -0.2899 7 O5 8.2449 12.5339 -4.4956 O.2 1 noname -0.2897 8 O6 5.8972 6.4940 1.3864 O.2 1 noname -0.2897 9 O7 7.5424 17.0118 -6.4644 O.2 1 noname -0.2923 10 O8 10.3850 7.1984 3.1898 O.2 1 noname -0.2900 11 O9 12.3120 7.8391 -3.8156 O.3 1 noname -0.2861 12 N1 3.0006 11.7896 -1.8057 N.3 1 noname -0.0662 13 N2 1.9402 9.0698 -2.0973 N.3 1 noname -0.0663 14 N3 4.0666 6.8401 -2.1409 N.3 1 noname -0.0660 15 N4 5.6257 12.9380 -2.4457 N.3 1 noname -0.0657 16 N5 -1.1899 4.2527 -1.8664 N.3 1 noname -0.0759 17 N6 7.1543 5.9800 -0.4147 N.3 1 noname -0.0659 18 N7 6.9386 14.3876 -4.4581 N.3 1 noname -0.0659 19 N8 -4.1881 9.6615 0.5434 N.3 1 noname -0.3304 20 N9 9.4122 6.5551 1.2274 N.3 1 noname -0.0658 21 N10 8.7378 13.6300 -9.7906 N.3 1 noname -0.0759 22 N11 5.4315 16.3712 -6.0983 N.3 1 noname -0.0851 23 N12 11.3350 4.4844 1.5174 N.3 1 noname -0.3200 24 C1 1.2734 10.2177 -2.6732 C.3 1 noname 0.0878 25 C2 3.4720 12.9850 -1.1293 C.3 1 noname 0.0901 26 C3 -0.2681 9.9695 -2.5941 C.3 1 noname -0.0288 27 C4 3.0483 12.9412 0.4044 C.3 1 noname -0.0227 28 C5 2.6504 6.6529 -2.1093 C.3 1 noname 0.0919 29 C6 -0.7822 9.9099 -1.1284 C.3 1 noname -0.0501 30 C7 1.6873 11.5259 -2.0950 C.2 1 noname 0.0494 31 C8 2.2425 5.2826 -2.7807 C.3 1 noname -0.0016 32 C9 2.1014 7.8760 -2.7641 C.2 1 noname 0.0495 33 C10 4.9473 13.1753 -1.2870 C.2 1 noname 0.0497 34 C11 -2.3157 9.7821 -1.0294 C.3 1 noname -0.0408 35 C12 0.7900 4.9788 -2.6938 C.2 1 noname -0.0315 36 C13 3.7072 11.7539 1.1829 C.3 1 noname -0.0608 37 C14 3.1960 14.3358 1.1001 C.3 1 noname -0.0608 38 C15 6.4048 6.4730 -1.5291 C.3 1 noname 0.0918 39 C16 7.0511 12.9319 -2.4865 C.3 1 noname 0.0976 40 C17 -0.2256 5.3452 -3.5770 C.2 1 noname -0.0322 41 C18 4.9734 6.1098 -1.4395 C.2 1 noname 0.0496 42 C19 -2.7425 9.8148 0.4533 C.3 1 noname -0.0076 43 C20 0.1484 4.2682 -1.6724 C.2 1 noname -0.1057 44 C21 7.0069 5.9739 -2.8886 C.3 1 noname -0.0035 45 C22 -1.4316 4.9330 -3.0072 C.2 1 noname -0.0886 46 C23 7.6530 11.5736 -1.9791 C.3 1 noname 0.0280 47 C24 7.4310 13.2718 -3.8717 C.2 1 noname 0.0498 48 C25 7.2314 14.7389 -5.8136 C.3 1 noname 0.0916 49 C26 8.1420 7.1203 1.5406 C.3 1 noname 0.0976 50 C27 6.6167 13.6699 -6.7817 C.3 1 noname -0.0016 51 C28 -0.2023 5.9927 -4.8209 C.2 1 noname -0.0400 52 C29 7.0192 6.4823 0.8324 C.2 1 noname 0.0498 53 C30 8.4018 6.4434 -3.1630 C.2 1 noname -0.0660 54 C31 -2.6483 5.2323 -3.6314 C.2 1 noname -0.0441 55 C32 7.3228 13.4863 -8.0653 C.2 1 noname -0.0315 56 C33 8.1039 8.6738 1.3843 C.3 1 noname 0.0280 57 C34 -1.4214 6.3737 -5.4216 C.2 1 noname -0.0540 58 C35 6.9361 12.5728 -9.0420 C.2 1 noname -0.0322 59 C36 -2.6443 5.9813 -4.8305 C.2 1 noname -0.0512 60 C37 6.7487 16.0992 -6.1361 C.2 1 noname 0.0415 61 C38 7.8214 12.7055 -10.1082 C.2 1 noname -0.0886 62 C39 8.4808 14.1008 -8.5605 C.2 1 noname -0.1057 63 C40 9.4864 6.0057 -2.3629 C.2 1 noname -0.0475 64 C41 8.6938 7.3166 -4.2426 C.2 1 noname -0.0475 65 C42 10.4641 6.5956 2.0913 C.2 1 noname 0.0494 66 C43 11.6936 5.9036 1.7060 C.3 1 noname 0.0830 67 C44 5.9112 11.6127 -9.0617 C.2 1 noname -0.0400 68 C45 7.6813 11.9181 -11.2572 C.2 1 noname -0.0441 69 C46 10.7870 6.4920 -2.5644 C.2 1 noname -0.0312 70 C47 10.0058 7.7747 -4.4707 C.2 1 noname -0.0312 71 C48 12.8739 6.0629 2.7179 C.3 1 noname -0.0041 72 C49 11.0552 7.3805 -3.6193 C.2 1 noname -0.0019 73 C50 5.8206 10.7473 -10.1710 C.2 1 noname -0.0540 74 C51 6.6949 10.9068 -11.2720 C.2 1 noname -0.0512 75 C52 14.1819 5.4610 2.3230 C.2 1 noname -0.0541 76 C53 15.2617 5.5005 3.2392 C.2 1 noname -0.0567 77 C54 14.4088 4.8464 1.0585 C.2 1 noname -0.0567 78 C55 16.4933 4.9009 2.9261 C.2 1 noname -0.0604 79 C56 15.6057 4.1686 0.7863 C.2 1 noname -0.0604 80 C57 16.6607 4.2170 1.7097 C.2 1 noname -0.0616 81 H1 1.5366 10.2981 -3.7281 H 1 noname 0.0566 82 H2 3.0101 13.8570 -1.6365 H 1 noname 0.0569 83 H3 -0.7968 10.7587 -3.1401 H 1 noname 0.0287 84 H4 -0.5273 9.0308 -3.0941 H 1 noname 0.0287 85 H5 1.9701 12.7849 0.4390 H 1 noname 0.0318 86 H6 2.3318 6.6355 -1.0570 H 1 noname 0.0569 87 H7 -0.4929 10.8233 -0.5962 H 1 noname 0.0268 88 H8 -0.3224 9.0594 -0.6102 H 1 noname 0.0268 89 H9 2.5721 5.2473 -3.8237 H 1 noname 0.0338 90 H10 2.7583 4.4558 -2.2883 H 1 noname 0.0338 91 H11 3.6713 11.1304 -2.0683 H 1 noname 0.1319 92 H12 2.2361 9.1350 -1.1727 H 1 noname 0.1318 93 H13 -2.7817 10.6161 -1.5592 H 1 noname 0.0279 94 H14 -2.6439 8.8488 -1.4963 H 1 noname 0.0279 95 H15 4.4040 7.5531 -2.7087 H 1 noname 0.1319 96 H16 2.8213 14.3279 2.1233 H 1 noname 0.0234 97 H17 2.6059 15.1183 0.6132 H 1 noname 0.0234 98 H18 4.2280 14.6737 1.1145 H 1 noname 0.0234 99 H19 3.3618 11.7358 2.2168 H 1 noname 0.0234 100 H20 3.3983 10.8238 0.7112 H 1 noname 0.0234 101 H21 4.8064 11.7835 1.1785 H 1 noname 0.0234 102 H22 6.4939 7.5701 -1.5028 H 1 noname 0.0569 103 H23 7.4588 13.7517 -1.8864 H 1 noname 0.0575 104 H24 5.1192 12.7655 -3.2443 H 1 noname 0.1319 105 H25 -2.4658 10.7679 0.9129 H 1 noname 0.0425 106 H26 -2.2602 9.0080 1.0087 H 1 noname 0.0425 107 H27 6.3438 6.3202 -3.6922 H 1 noname 0.0337 108 H28 6.9964 4.8773 -2.9335 H 1 noname 0.0337 109 H29 0.6251 3.8215 -0.8881 H 1 noname 0.0792 110 H30 7.0434 10.7458 -2.3479 H 1 noname 0.0410 111 H31 8.6685 11.4498 -2.3696 H 1 noname 0.0410 112 H32 -1.8686 3.8162 -1.2812 H 1 noname 0.1522 113 H33 7.8317 5.3088 -0.5748 H 1 noname 0.1319 114 H34 8.3208 14.7567 -5.8912 H 1 noname 0.0569 115 H35 7.9597 6.8987 2.5969 H 1 noname 0.0575 116 H36 5.5670 13.8927 -6.9965 H 1 noname 0.0338 117 H37 6.6028 12.6821 -6.3199 H 1 noname 0.0338 118 H38 0.6816 6.1853 -5.2950 H 1 noname 0.0629 119 H39 6.3470 14.9791 -3.9647 H 1 noname 0.1319 120 H40 -3.5171 4.9197 -3.2104 H 1 noname 0.0642 121 H41 7.0720 9.0118 1.4939 H 1 noname 0.0410 122 H42 8.6892 9.1241 2.1915 H 1 noname 0.0410 123 H43 -1.4126 6.9244 -6.2861 H 1 noname 0.0622 124 H44 -4.4200 9.7479 1.5331 H 1 noname 0.1184 125 H45 -4.5816 10.4786 0.0723 H 1 noname 0.1184 126 H46 -3.5295 6.2330 -5.2788 H 1 noname 0.0623 127 H47 9.5294 6.1061 0.3687 H 1 noname 0.1319 128 H48 9.0646 14.7871 -8.0777 H 1 noname 0.0792 129 H49 9.3510 5.3165 -1.6252 H 1 noname 0.0626 130 H50 7.9533 7.6198 -4.8803 H 1 noname 0.0626 131 H51 9.4834 13.8969 -10.3480 H 1 noname 0.1522 132 H52 11.9919 6.3288 0.7445 H 1 noname 0.0563 133 H53 5.2676 11.5171 -8.2740 H 1 noname 0.0629 134 H54 8.3025 12.0586 -12.0512 H 1 noname 0.0642 135 H55 11.5362 6.1864 -1.9459 H 1 noname 0.0650 136 H56 10.1931 8.3914 -5.2607 H 1 noname 0.0650 137 H57 12.5650 5.6262 3.6715 H 1 noname 0.0337 138 H58 13.0379 7.1292 2.8908 H 1 noname 0.0337 139 H59 5.1202 10.0045 -10.1736 H 1 noname 0.0622 140 H60 4.8057 15.6761 -5.8292 H 1 noname 0.1271 141 H61 5.0971 17.2520 -6.3427 H 1 noname 0.1271 142 H62 6.6250 10.2789 -12.0741 H 1 noname 0.0623 143 H63 12.1999 3.9744 1.2964 H 1 noname 0.1191 144 H64 10.6804 4.3992 0.7371 H 1 noname 0.1191 145 H65 15.1516 5.9614 4.1487 H 1 noname 0.0625 146 H66 13.6743 4.8340 0.3360 H 1 noname 0.0625 147 H67 12.3225 8.4436 -4.5869 H 1 noname 0.2181 148 H68 17.2650 4.9438 3.5920 H 1 noname 0.0622 149 H69 15.6979 3.6625 -0.1000 H 1 noname 0.0622 150 H70 17.5297 3.7488 1.4886 H 1 noname 0.0622 @BOND 1 1 2 1 2 1 46 1 3 2 56 1 4 3 30 2 5 4 32 2 6 5 33 2 7 6 41 2 8 7 47 2 9 8 52 2 10 9 60 2 11 10 65 2 12 11 72 1 13 11 147 1 14 12 25 1 15 12 30 1 16 12 91 1 17 13 24 1 18 13 32 1 19 13 92 1 20 14 28 1 21 14 41 1 22 14 95 1 23 15 33 1 24 15 39 1 25 15 104 1 26 16 43 1 27 16 45 1 28 16 112 1 29 17 38 1 30 17 52 1 31 17 113 1 32 18 47 1 33 48 18 1 34 18 119 1 35 19 42 1 36 19 124 1 37 19 125 1 38 49 20 1 39 20 65 1 40 20 127 1 41 21 61 1 42 21 62 1 43 21 131 1 44 22 60 1 45 22 140 1 46 22 141 1 47 66 23 1 48 23 143 1 49 23 144 1 50 24 26 1 51 24 30 1 52 24 81 1 53 25 27 1 54 25 33 1 55 25 82 1 56 26 29 1 57 26 83 1 58 26 84 1 59 27 36 1 60 27 37 1 61 27 85 1 62 28 31 1 63 28 32 1 64 28 86 1 65 29 34 1 66 29 87 1 67 29 88 1 68 31 35 1 69 31 89 1 70 31 90 1 71 34 42 1 72 34 93 1 73 34 94 1 74 35 40 1 75 35 43 2 76 36 99 1 77 36 100 1 78 36 101 1 79 37 96 1 80 37 97 1 81 37 98 1 82 38 41 1 83 38 44 1 84 38 102 1 85 39 46 1 86 39 47 1 87 39 103 1 88 40 45 1 89 40 51 2 90 42 105 1 91 42 106 1 92 43 109 1 93 44 53 1 94 44 107 1 95 44 108 1 96 45 54 2 97 46 110 1 98 46 111 1 99 48 50 1 100 48 60 1 101 48 114 1 102 49 52 1 103 49 56 1 104 49 115 1 105 50 55 1 106 50 116 1 107 50 117 1 108 51 57 1 109 51 118 1 110 53 63 2 111 53 64 1 112 54 59 1 113 54 120 1 114 55 58 1 115 55 62 2 116 56 121 1 117 56 122 1 118 57 59 2 119 57 123 1 120 58 61 1 121 58 67 2 122 59 126 1 123 61 68 2 124 62 128 1 125 63 69 1 126 63 129 1 127 64 70 2 128 64 130 1 129 65 66 1 130 66 71 1 131 66 132 1 132 67 73 1 133 67 133 1 134 68 74 1 135 68 134 1 136 69 72 2 137 69 135 1 138 70 72 1 139 70 136 1 140 71 75 1 141 71 137 1 142 71 138 1 143 73 74 2 144 73 139 1 145 74 142 1 146 75 76 2 147 75 77 1 148 76 78 1 149 76 145 1 150 77 79 2 151 77 146 1 152 78 80 2 153 78 148 1 154 79 80 1 155 79 149 1 156 80 150 1 @SUBSTRUCTURE 1 noname 1