@MOLECULE 50304665 78 84 1 SMALL USER_CHARGES @ATOM 1 S1 8.0044 -0.9248 -10.1187 S 1 noname -0.0613 2 O1 9.2579 -0.4336 -9.2728 O.2 1 noname -0.1932 3 O2 8.4315 -2.1518 -11.0354 O.2 1 noname -0.1932 4 N1 6.7404 -1.4201 -9.0433 N.3 1 noname 0.0110 5 C1 7.4156 0.4230 -11.1564 C.3 1 noname 0.0604 6 C2 7.2498 -2.5081 -8.1382 C.3 1 noname 0.0290 7 C3 6.0381 -0.2111 -8.5082 C.3 1 noname 0.0290 8 C4 7.3387 -2.1037 -6.6398 C.3 1 noname 0.0128 9 C5 5.3287 -0.5265 -7.1763 C.3 1 noname 0.0128 10 N2 6.2549 -1.1771 -6.1780 N.3 1 noname -0.2955 11 C6 6.8172 -0.2338 -5.1872 C.3 1 noname 0.0330 12 C7 5.7482 0.4231 -4.4373 C.2 1 noname 0.0517 13 S2 4.4477 -0.4527 -3.6461 S.3 1 noname -0.1973 14 C8 5.4487 1.7912 -4.3946 C.2 1 noname 0.0404 15 C9 3.5116 0.9808 -3.2713 C.2 1 noname -0.0016 16 C10 4.2408 2.0765 -3.7397 C.2 1 noname 0.0859 17 C11 2.3209 1.1325 -2.5597 C.2 1 noname 0.0731 18 N3 3.7903 3.3269 -3.4791 N.2 1 noname -0.2425 19 N4 1.9674 2.4150 -2.3271 N.2 1 noname -0.2329 20 N5 1.5651 0.1545 -2.0036 N.3 1 noname -0.0825 21 C12 2.6600 3.5162 -2.7306 C.2 1 noname 0.0789 22 C13 0.1143 0.2099 -2.2214 C.3 1 noname 0.0311 23 C14 2.2489 -0.7949 -1.1223 C.3 1 noname 0.0311 24 C15 2.2574 4.7898 -2.2892 C.2 1 noname -0.0180 25 C16 -0.6573 -0.7274 -1.2314 C.3 1 noname 0.0713 26 C17 1.2406 -1.6291 -0.2663 C.3 1 noname 0.0713 27 C18 1.1119 4.8571 -1.4283 C.2 1 noname -0.0118 28 C19 3.0166 5.9550 -2.6496 C.2 1 noname -0.0118 29 O3 0.0815 -0.8060 0.0134 O.3 1 noname -0.3721 30 C20 -0.6415 -2.1900 -1.7080 C.3 1 noname -0.0229 31 C21 0.6312 -2.7898 -1.0718 C.3 1 noname -0.0229 32 C22 0.7026 6.0959 -0.9113 C.2 1 noname -0.0218 33 C23 2.6122 7.2093 -2.1364 C.2 1 noname -0.0218 34 C24 1.4648 7.2591 -1.2971 C.2 1 noname -0.0033 35 N6 1.1653 8.5436 -0.9734 N.3 1 noname -0.1234 36 C25 -0.1772 8.9138 -0.7626 C.2 1 noname 0.1210 37 O4 -1.0280 8.0429 -1.0459 O.2 1 noname -0.2543 38 N7 -0.6864 10.1181 -0.2816 N.3 1 noname -0.1180 39 C26 -2.0334 10.2575 -0.0834 C.2 1 noname 0.0128 40 C27 -2.4098 11.5546 0.3451 C.2 1 noname 0.0221 41 C28 -3.0835 9.2776 -0.2574 C.2 1 noname -0.0159 42 N8 -3.7458 11.8147 0.5690 N.2 1 noname -0.2473 43 C29 -4.4549 9.5531 -0.0250 C.2 1 noname -0.0194 44 C30 -4.7580 10.8820 0.4026 C.2 1 noname -0.0041 45 H1 7.0595 1.2379 -10.5262 H 1 noname 0.0440 46 H2 8.2309 0.7799 -11.7857 H 1 noname 0.0440 47 H3 6.5998 0.0673 -11.7857 H 1 noname 0.0440 48 H4 6.5037 -3.3004 -8.1989 H 1 noname 0.0458 49 H5 8.2719 -2.6956 -8.4670 H 1 noname 0.0458 50 H6 6.8201 0.5155 -8.2877 H 1 noname 0.0458 51 H7 5.2606 0.0284 -9.2337 H 1 noname 0.0458 52 H8 7.1906 -3.0181 -6.0654 H 1 noname 0.0444 53 H9 8.2615 -1.5342 -6.5295 H 1 noname 0.0444 54 H10 5.0467 0.4314 -6.7394 H 1 noname 0.0444 55 H11 4.5635 -1.2700 -7.3998 H 1 noname 0.0444 56 H12 7.3747 -0.8314 -4.4659 H 1 noname 0.0489 57 H13 7.3220 0.5503 -5.7514 H 1 noname 0.0489 58 H14 6.0915 2.5574 -4.8279 H 1 noname 0.0657 59 H15 -0.1688 1.2362 -1.9878 H 1 noname 0.0462 60 H16 -0.0368 -0.1817 -3.2274 H 1 noname 0.0462 61 H17 2.7581 -1.4869 -1.7930 H 1 noname 0.0462 62 H18 2.8270 -0.1769 -0.4353 H 1 noname 0.0462 63 H19 -1.6617 -0.3299 -1.0855 H 1 noname 0.0616 64 H20 1.7416 -1.9564 0.6447 H 1 noname 0.0616 65 H21 0.5490 3.9615 -1.1653 H 1 noname 0.0630 66 H22 3.8867 5.8885 -3.3029 H 1 noname 0.0630 67 H23 -1.5036 -2.6922 -1.2691 H 1 noname 0.0294 68 H24 -0.5052 -2.1861 -2.7894 H 1 noname 0.0294 69 H25 1.3237 -3.0362 -1.8767 H 1 noname 0.0294 70 H26 0.3214 -3.5593 -0.3647 H 1 noname 0.0294 71 H27 -0.1596 6.1515 -0.2468 H 1 noname 0.0639 72 H28 3.1698 8.1133 -2.3810 H 1 noname 0.0639 73 H29 1.9223 9.2072 -0.8913 H 1 noname 0.1385 74 H30 -0.0750 10.8951 -0.0751 H 1 noname 0.1385 75 H31 -1.6771 12.3463 0.5014 H 1 noname 0.0856 76 H32 -2.8257 8.2701 -0.5836 H 1 noname 0.0640 77 H33 -5.2245 8.7941 -0.1655 H 1 noname 0.0639 78 H34 -5.7833 11.1908 0.6061 H 1 noname 0.0839 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 4 7 1 7 6 8 1 8 7 9 1 9 8 10 1 10 9 10 1 11 10 11 1 12 11 12 1 13 12 13 1 14 12 14 2 15 13 15 1 16 14 16 1 17 15 17 1 18 15 16 2 19 16 18 1 20 17 19 2 21 17 20 1 22 18 21 2 23 19 21 1 24 20 22 1 25 20 23 1 26 21 24 1 27 22 25 1 28 23 26 1 29 24 27 2 30 24 28 1 31 25 29 1 32 25 30 1 33 26 31 1 34 26 29 1 35 27 32 1 36 28 33 2 37 30 31 1 38 32 34 2 39 33 34 1 40 34 35 1 41 35 36 1 42 36 37 2 43 36 38 1 44 38 39 1 45 39 40 2 46 39 41 1 47 40 42 1 48 41 43 2 49 42 44 2 50 43 44 1 51 5 45 1 52 5 46 1 53 5 47 1 54 6 48 1 55 6 49 1 56 7 50 1 57 7 51 1 58 8 52 1 59 8 53 1 60 9 54 1 61 9 55 1 62 11 56 1 63 11 57 1 64 14 58 1 65 22 59 1 66 22 60 1 67 23 61 1 68 23 62 1 69 25 63 1 70 26 64 1 71 27 65 1 72 28 66 1 73 30 67 1 74 30 68 1 75 31 69 1 76 31 70 1 77 32 71 1 78 33 72 1 79 35 73 1 80 38 74 1 81 40 75 1 82 41 76 1 83 43 77 1 84 44 78 1 @SUBSTRUCTURE 1 noname 1