@MOLECULE 50315061 85 91 1 SMALL USER_CHARGES @ATOM 1 O1 6.9385 9.9616 -1.7039 O.2 1 noname -0.2544 2 C1 6.5158 10.6949 -0.7840 C.2 1 noname 0.1197 3 N1 7.1176 11.9248 -0.6378 N.3 1 noname -0.1327 4 N2 5.4769 10.1920 0.0012 N.3 1 noname -0.1234 5 C2 7.9864 12.3869 -1.5486 C.2 1 noname -0.0525 6 C3 4.8542 9.0795 -0.4641 C.2 1 noname -0.0025 7 C4 8.4654 13.6165 -1.0557 C.2 1 noname -0.0357 8 C5 8.3829 11.8044 -2.8001 C.2 1 noname -0.0357 9 C6 4.5197 8.1806 0.5872 C.2 1 noname -0.0216 10 C7 4.5920 8.8013 -1.8630 C.2 1 noname -0.0216 11 C8 9.3946 14.3329 -1.8550 C.2 1 noname -0.0584 12 C9 9.3148 12.5054 -3.6002 C.2 1 noname -0.0584 13 C10 3.9359 6.9401 0.2386 C.2 1 noname -0.0110 14 C11 4.0148 7.5652 -2.1968 C.2 1 noname -0.0110 15 C12 9.8149 13.7695 -3.1318 C.2 1 noname -0.0308 16 C13 3.6925 6.6410 -1.1446 C.2 1 noname -0.0178 17 N3 10.7516 14.4464 -3.9410 N.3 1 noname -0.1341 18 C14 3.0838 5.4094 -1.4941 C.2 1 noname 0.0804 19 C15 10.4806 14.8323 -5.3350 C.3 1 noname 0.0159 20 C16 12.0266 14.8981 -3.4139 C.3 1 noname 0.0159 21 N4 2.8928 5.1026 -2.8174 N.2 1 noname -0.2419 22 N5 2.6160 4.5319 -0.5442 N.2 1 noname -0.2418 23 C17 10.8456 16.3213 -5.6965 C.3 1 noname 0.0112 24 C18 12.1093 16.4563 -3.3801 C.3 1 noname 0.0112 25 C19 2.2942 3.9583 -3.2070 C.2 1 noname 0.0973 26 C20 2.0573 3.3564 -0.9211 C.2 1 noname 0.0974 27 N6 11.3996 17.1053 -4.5358 N.3 1 noname -0.3037 28 N7 1.9533 3.1067 -2.2364 N.2 1 noname -0.2287 29 N8 1.8408 3.6481 -4.4623 N.3 1 noname -0.0519 30 N9 1.3441 2.4468 -0.1931 N.3 1 noname -0.0496 31 C21 12.2036 18.2180 -5.0386 C.3 1 noname -0.0132 32 C22 0.9393 4.5131 -5.2631 C.3 1 noname 0.0380 33 C23 2.1776 2.3129 -4.9299 C.3 1 noname 0.0299 34 C24 0.1424 2.8165 0.4946 C.3 1 noname 0.0412 35 C25 1.3235 1.0328 -0.4986 C.3 1 noname 0.0412 36 C26 -0.0904 3.6700 -6.0872 C.3 1 noname 0.0625 37 C27 0.0473 5.5551 -4.5471 C.3 1 noname -0.0468 38 C28 0.8496 1.5290 -5.1696 C.3 1 noname 0.0600 39 C29 0.0995 2.0970 1.8953 C.3 1 noname 0.0628 40 C30 -0.8496 2.1898 -0.5258 C.3 1 noname -0.0332 41 C31 1.3714 0.2067 0.8325 C.3 1 noname 0.0628 42 C32 -0.0766 0.9937 -1.1675 C.3 1 noname -0.0332 43 O2 -0.3153 2.3539 -5.4979 O.3 1 noname -0.3783 44 O3 0.3089 0.6485 1.7449 O.3 1 noname -0.3780 45 H1 6.9155 12.5064 0.1628 H 1 noname 0.1385 46 H2 5.1873 10.6160 0.8710 H 1 noname 0.1385 47 H3 8.1297 13.9993 -0.0919 H 1 noname 0.0639 48 H4 7.9839 10.8475 -3.1366 H 1 noname 0.0639 49 H5 4.7055 8.4353 1.6306 H 1 noname 0.0639 50 H6 4.8261 9.5132 -2.6546 H 1 noname 0.0639 51 H7 9.7751 15.2899 -1.4981 H 1 noname 0.0639 52 H8 9.6386 12.0833 -4.5516 H 1 noname 0.0639 53 H9 3.6782 6.2273 1.0220 H 1 noname 0.0630 54 H10 3.8224 7.3298 -3.2435 H 1 noname 0.0630 55 H11 11.1392 14.1929 -5.9228 H 1 noname 0.0448 56 H12 9.3992 14.7381 -5.4336 H 1 noname 0.0448 57 H13 12.0482 14.5435 -2.3834 H 1 noname 0.0448 58 H14 12.7696 14.5431 -4.1281 H 1 noname 0.0448 59 H15 11.6580 16.2780 -6.4219 H 1 noname 0.0443 60 H16 9.9111 16.8198 -5.9540 H 1 noname 0.0443 61 H17 11.5682 16.7801 -2.4910 H 1 noname 0.0443 62 H18 13.1602 16.7175 -3.5038 H 1 noname 0.0443 63 H19 12.6105 18.7810 -4.1986 H 1 noname 0.0394 64 H20 13.0213 17.8300 -5.6461 H 1 noname 0.0394 65 H21 11.5786 18.8726 -5.6461 H 1 noname 0.0394 66 H22 1.7327 5.0312 -5.8018 H 1 noname 0.0493 67 H23 2.6703 2.4503 -5.8925 H 1 noname 0.0459 68 H24 2.7110 1.8356 -4.1079 H 1 noname 0.0459 69 H25 0.0385 3.8845 0.6861 H 1 noname 0.0496 70 H26 2.1600 0.6881 -1.1065 H 1 noname 0.0496 71 H27 -1.0541 4.1751 -6.0226 H 1 noname 0.0582 72 H28 0.3554 3.4691 -7.0614 H 1 noname 0.0582 73 H29 0.1471 5.4385 -3.4679 H 1 noname 0.0247 74 H30 0.3593 6.5592 -4.8345 H 1 noname 0.0247 75 H31 -0.9929 5.4016 -4.8345 H 1 noname 0.0247 76 H32 1.0028 0.9159 -6.0577 H 1 noname 0.0580 77 H33 0.5868 1.0593 -4.2218 H 1 noname 0.0580 78 H34 0.9512 2.4514 2.4760 H 1 noname 0.0583 79 H35 -0.9109 2.2014 2.2906 H 1 noname 0.0583 80 H36 -1.6874 1.7796 0.0381 H 1 noname 0.0284 81 H37 -1.0283 2.9278 -1.3078 H 1 noname 0.0284 82 H38 1.1331 -0.8288 0.5894 H 1 noname 0.0583 83 H39 2.3066 0.4463 1.3386 H 1 noname 0.0583 84 H40 0.0558 1.2099 -2.2276 H 1 noname 0.0284 85 H41 -0.5674 0.0715 -0.8566 H 1 noname 0.0284 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 7 2 7 5 8 1 8 6 9 2 9 6 10 1 10 7 11 1 11 8 12 2 12 9 13 1 13 10 14 2 14 11 15 2 15 12 15 1 16 13 16 2 17 14 16 1 18 15 17 1 19 16 18 1 20 17 19 1 21 17 20 1 22 18 21 2 23 18 22 1 24 19 23 1 25 20 24 1 26 21 25 1 27 22 26 2 28 23 27 1 29 24 27 1 30 25 28 2 31 25 29 1 32 26 30 1 33 26 28 1 34 27 31 1 35 32 29 1 36 29 33 1 37 30 34 1 38 30 35 1 39 32 36 1 40 32 37 1 41 33 38 1 42 34 39 1 43 34 40 1 44 35 41 1 45 35 42 1 46 36 43 1 47 38 43 1 48 39 44 1 49 40 42 1 50 41 44 1 51 3 45 1 52 4 46 1 53 7 47 1 54 8 48 1 55 9 49 1 56 10 50 1 57 11 51 1 58 12 52 1 59 13 53 1 60 14 54 1 61 19 55 1 62 19 56 1 63 20 57 1 64 20 58 1 65 23 59 1 66 23 60 1 67 24 61 1 68 24 62 1 69 31 63 1 70 31 64 1 71 31 65 1 72 32 66 1 73 33 67 1 74 33 68 1 75 34 69 1 76 35 70 1 77 36 71 1 78 36 72 1 79 37 73 1 80 37 74 1 81 37 75 1 82 38 76 1 83 38 77 1 84 39 78 1 85 39 79 1 86 40 80 1 87 40 81 1 88 41 82 1 89 41 83 1 90 42 84 1 91 42 85 1 @SUBSTRUCTURE 1 noname 1