@MOLECULE 91810694 63 65 1 SMALL USER_CHARGES @ATOM 1 O1 0.1360 -2.3362 0.1172 O.2 1 noname -0.2916 2 O2 1.9200 -9.1176 0.6814 O.3 1 noname -0.1775 3 O3 2.6643 -11.2944 0.4410 O.3 1 noname -0.3326 4 O4 1.1820 -7.5999 -0.8399 O.2 1 noname -0.2511 5 O5 2.7129 -9.0223 -2.4817 O.3 1 noname -0.3849 6 O6 5.1460 -10.3346 -2.7310 O.3 1 noname -0.3873 7 O7 5.1380 -12.8282 -0.8991 O.3 1 noname -0.3869 8 O8 3.7132 -10.0373 2.8224 O.3 1 noname -0.2098 9 O9 5.3226 -9.4039 1.4676 O.2 1 noname -0.2442 10 N1 -1.7197 -3.7129 0.0609 N.3 1 noname -0.0671 11 N2 1.1344 -7.0634 1.3596 N.3 1 noname -0.0362 12 C1 -0.0449 -3.5132 2.1114 C.3 1 noname 0.0735 13 C2 0.6290 -4.8928 2.3376 C.3 1 noname -0.0088 14 C3 -0.7514 -4.6304 2.8999 C.3 1 noname -0.0294 15 C4 0.5860 -5.8029 1.1337 C.3 1 noname 0.0092 16 C5 0.3373 -2.4619 3.0883 C.2 1 noname -0.0483 17 C6 -0.6061 -3.1518 0.7300 C.2 1 noname 0.0473 18 C7 -0.5067 -1.3446 3.2367 C.2 1 noname -0.0529 19 C8 1.4135 -2.6365 3.9969 C.2 1 noname -0.0529 20 C9 -1.7851 -3.7416 -1.3822 C.3 1 noname 0.0029 21 C10 -2.9440 -4.1731 0.6725 C.3 1 noname 0.0029 22 C11 -0.3379 -0.4846 4.3320 C.2 1 noname -0.0594 23 C12 1.5233 -1.8313 5.1298 C.2 1 noname -0.0594 24 C13 1.3999 -7.9069 0.3583 C.2 1 noname 0.0554 25 C14 0.6568 -0.7407 5.2938 C.2 1 noname -0.0614 26 C15 -1.1571 -4.9853 -2.0497 C.3 1 noname -0.0519 27 C16 -3.1612 -5.6806 0.8644 C.3 1 noname -0.0519 28 C17 2.2440 -10.1178 -0.2890 C.3 1 noname 0.1972 29 C18 3.3065 -9.5981 -1.3202 C.3 1 noname 0.1340 30 C19 4.1915 -10.7768 -1.7685 C.3 1 noname 0.1139 31 C20 4.9013 -11.4623 -0.5597 C.3 1 noname 0.1186 32 C21 4.0680 -11.3633 0.7730 C.3 1 noname 0.1743 33 C22 4.4254 -10.2451 1.6982 C.2 1 noname 0.1515 34 H1 1.1081 -5.2380 3.2605 H 1 noname 0.0330 35 H2 -1.4988 -5.1064 2.2652 H 1 noname 0.0284 36 H3 -0.8290 -4.5005 3.9794 H 1 noname 0.0284 37 H4 -0.4449 -5.9104 0.7962 H 1 noname 0.0437 38 H5 1.0650 -5.3404 0.2707 H 1 noname 0.0437 39 H6 1.3011 -7.3334 2.2746 H 1 noname 0.1334 40 H7 -1.2904 -1.1867 2.5903 H 1 noname 0.0625 41 H8 2.0758 -3.4070 3.9227 H 1 noname 0.0625 42 H9 -3.7967 -3.7476 0.1434 H 1 noname 0.0432 43 H10 -2.9199 -3.8027 1.6974 H 1 noname 0.0432 44 H11 -2.8228 -3.6432 -1.7009 H 1 noname 0.0432 45 H12 -1.1817 -2.9119 -1.7505 H 1 noname 0.0432 46 H13 -0.9868 0.2900 4.4648 H 1 noname 0.0622 47 H14 2.2194 -2.0733 5.8348 H 1 noname 0.0622 48 H15 0.7530 -0.1504 6.1170 H 1 noname 0.0622 49 H16 -1.2594 -4.9074 -3.1321 H 1 noname 0.0243 50 H17 -1.6682 -5.8823 -1.7001 H 1 noname 0.0243 51 H18 -0.1006 -5.0438 -1.7878 H 1 noname 0.0243 52 H19 -4.1288 -5.8510 1.3365 H 1 noname 0.0243 53 H20 -3.1376 -6.1774 -0.1054 H 1 noname 0.0243 54 H21 -2.3716 -6.0836 1.4985 H 1 noname 0.0243 55 H22 1.3122 -10.3799 -0.8051 H 1 noname 0.0958 56 H23 3.9217 -8.8149 -0.8626 H 1 noname 0.0682 57 H24 3.5233 -11.4901 -2.2668 H 1 noname 0.0658 58 H25 5.8908 -11.0167 -0.4300 H 1 noname 0.0662 59 H26 4.1722 -12.2960 1.3348 H 1 noname 0.0743 60 H27 2.1607 -9.6940 -2.9335 H 1 noname 0.2108 61 H28 5.7035 -11.0909 -3.0096 H 1 noname 0.2106 62 H29 5.7085 -12.8729 -1.6947 H 1 noname 0.2107 63 H30 3.9379 -9.2682 3.3821 H 1 noname 0.2214 @BOND 1 1 17 2 2 2 24 1 3 28 2 1 4 3 28 1 5 3 32 1 6 4 24 2 7 29 5 1 8 5 60 1 9 30 6 1 10 6 61 1 11 31 7 1 12 7 62 1 13 8 33 1 14 8 63 1 15 9 33 2 16 10 17 1 17 10 20 1 18 10 21 1 19 11 15 1 20 11 24 1 21 11 39 1 22 12 13 1 23 12 14 1 24 12 16 1 25 12 17 1 26 13 14 1 27 13 15 1 28 13 34 1 29 14 35 1 30 14 36 1 31 15 37 1 32 15 38 1 33 16 18 2 34 16 19 1 35 18 22 1 36 18 40 1 37 19 23 2 38 19 41 1 39 20 26 1 40 20 44 1 41 20 45 1 42 21 27 1 43 21 42 1 44 21 43 1 45 22 25 2 46 22 46 1 47 23 25 1 48 23 47 1 49 25 48 1 50 26 49 1 51 26 50 1 52 26 51 1 53 27 52 1 54 27 53 1 55 27 54 1 56 28 29 1 57 28 55 1 58 29 30 1 59 29 56 1 60 30 31 1 61 30 57 1 62 31 32 1 63 31 58 1 64 32 33 1 65 32 59 1 @SUBSTRUCTURE 1 noname 1