@MOLECULE 136755 60 65 1 SMALL USER_CHARGES @ATOM 1 O1 1.6164 0.2362 0.1986 O.3 1 noname -0.3546 2 C1 1.9962 1.5415 0.1228 C.2 1 noname 0.1318 3 C2 0.2690 0.1927 0.2309 C.2 1 noname 0.0272 4 N1 0.9159 2.3428 0.1069 N.2 1 noname -0.2007 5 N2 3.2657 1.9673 0.0714 N.3 1 noname -0.0643 6 C3 -0.1493 1.5332 0.1720 C.2 1 noname 0.0438 7 C4 -0.6114 -0.9176 0.3085 C.2 1 noname 0.0022 8 C5 -1.5158 1.8632 0.1817 C.2 1 noname 0.0109 9 C6 -1.9934 -0.5505 0.3129 C.2 1 noname -0.0264 10 C7 -2.4933 0.8160 0.2439 C.2 1 noname -0.0205 11 C8 -3.9229 1.1667 0.2132 C.2 1 noname -0.0269 12 C9 -4.9072 0.1294 0.2471 C.2 1 noname 0.0069 13 C10 -4.4123 2.5367 0.1187 C.2 1 noname -0.0360 14 C11 -6.2610 0.4704 0.1788 C.2 1 noname 0.0591 15 C12 -5.7815 2.9103 0.0751 C.2 1 noname -0.0091 16 N3 -7.1794 -0.4970 0.1597 N.2 1 noname -0.2421 17 C13 -6.7011 1.8323 0.1184 C.2 1 noname 0.0172 18 C14 -8.5124 -0.2508 0.1216 C.2 1 noname 0.0496 19 N4 -8.0490 2.0474 0.0784 N.2 1 noname -0.2344 20 N5 -9.2123 -1.3835 0.1997 N.3 1 noname -0.0889 21 C15 -9.0174 1.0750 0.0737 C.2 1 noname 0.0118 22 C16 -9.3746 -2.1504 1.3542 C.3 1 noname 0.0215 23 C17 -9.3882 -2.3818 -0.7833 C.3 1 noname 0.0215 24 C18 -9.1535 -3.3584 0.4010 C.3 1 noname 0.0361 25 N6 -10.0776 -4.5136 0.6097 N.3 1 noname -0.2952 26 C19 -10.0340 -5.4493 -0.5744 C.3 1 noname 0.0115 27 C20 -9.9539 -5.1144 1.9919 C.3 1 noname 0.0115 28 C21 -10.0096 -6.9792 -0.3311 C.3 1 noname 0.0112 29 C22 -9.1439 -6.4536 2.0808 C.3 1 noname 0.0112 30 N7 -9.5323 -7.4262 1.0082 N.3 1 noname -0.2984 31 C23 -8.4705 -8.4173 0.8414 C.3 1 noname 0.0216 32 C24 -9.0125 -9.6196 0.0657 C.3 1 noname 0.0559 33 O2 -7.9812 -10.5822 -0.0964 O.3 1 noname -0.3949 34 H1 4.0223 1.2985 0.0520 H 1 noname 0.1278 35 H2 3.4659 2.9571 0.0520 H 1 noname 0.1278 36 H3 -0.2614 -1.9486 0.3595 H 1 noname 0.0651 37 H4 -1.8119 2.9115 0.1418 H 1 noname 0.0652 38 H5 -2.7135 -1.3666 0.3729 H 1 noname 0.0630 39 H6 -4.6258 -0.9208 0.3250 H 1 noname 0.0652 40 H7 -3.6914 3.3531 0.0771 H 1 noname 0.0629 41 H8 -6.1034 3.9498 0.0128 H 1 noname 0.0646 42 H9 -10.0767 1.3291 0.0358 H 1 noname 0.0873 43 H10 -8.5408 -1.9966 2.0392 H 1 noname 0.0452 44 H11 -10.3994 -2.0844 1.7195 H 1 noname 0.0452 45 H12 -10.4171 -2.3969 -1.1429 H 1 noname 0.0452 46 H13 -8.5623 -2.3776 -1.4946 H 1 noname 0.0452 47 H14 -8.2799 -4.0100 0.4151 H 1 noname 0.0494 48 H15 -10.9708 -5.2582 -1.0977 H 1 noname 0.0444 49 H16 -9.0837 -5.2216 -1.0572 H 1 noname 0.0444 50 H17 -9.3876 -4.3792 2.5636 H 1 noname 0.0444 51 H18 -10.9763 -5.3589 2.2799 H 1 noname 0.0444 52 H19 -11.0476 -7.3087 -0.3752 H 1 noname 0.0443 53 H20 -9.2789 -7.3847 -1.0309 H 1 noname 0.0443 54 H21 -8.1004 -6.2083 1.8833 H 1 noname 0.0443 55 H22 -9.4230 -6.9328 3.0192 H 1 noname 0.0443 56 H23 -7.7105 -7.9416 0.2216 H 1 noname 0.0454 57 H24 -8.2192 -8.7598 1.8452 H 1 noname 0.0454 58 H25 -9.7695 -10.1053 0.6814 H 1 noname 0.0576 59 H26 -9.2608 -9.2871 -0.9422 H 1 noname 0.0576 60 H27 -7.6733 -10.8696 0.7663 H 1 noname 0.2100 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 3 7 1 7 4 6 1 8 6 8 1 9 7 9 2 10 8 10 2 11 9 10 1 12 10 11 1 13 11 12 2 14 11 13 1 15 12 14 1 16 13 15 2 17 14 16 2 18 14 17 1 19 15 17 1 20 16 18 1 21 17 19 2 22 18 20 1 23 18 21 2 24 19 21 1 25 20 22 1 26 20 23 1 27 22 24 1 28 23 24 1 29 24 25 1 30 25 26 1 31 25 27 1 32 26 28 1 33 27 29 1 34 28 30 1 35 29 30 1 36 30 31 1 37 31 32 1 38 32 33 1 39 5 34 1 40 5 35 1 41 7 36 1 42 8 37 1 43 9 38 1 44 12 39 1 45 13 40 1 46 15 41 1 47 21 42 1 48 22 43 1 49 22 44 1 50 23 45 1 51 23 46 1 52 24 47 1 53 26 48 1 54 26 49 1 55 27 50 1 56 27 51 1 57 28 52 1 58 28 53 1 59 29 54 1 60 29 55 1 61 31 56 1 62 31 57 1 63 32 58 1 64 32 59 1 65 33 60 1 @SUBSTRUCTURE 1 noname 1