@MOLECULE 178240 85 91 1 SMALL USER_CHARGES @ATOM 1 O1 5.5802 1.7687 -3.4740 O.2 1 noname -0.2883 2 C1 5.7308 2.4916 -4.4826 C.2 1 noname 0.0383 3 N1 7.0392 2.7977 -5.0839 N.3 1 noname -0.0608 4 C2 4.6044 3.1427 -5.2143 C.2 1 noname 0.0420 5 C3 7.3725 1.8094 -6.1281 C.3 1 noname 0.0353 6 C4 7.8594 3.8833 -4.7139 C.3 1 noname 0.0034 7 C5 4.3929 2.6983 -6.5532 C.2 1 noname 0.1075 8 C6 3.7190 4.1287 -4.6547 C.2 1 noname 0.0738 9 C7 6.5189 1.9651 -7.4118 C.3 1 noname 0.0843 10 C8 7.5083 5.1024 -5.5690 C.3 1 noname -0.0519 11 O2 5.1179 1.6985 -7.1811 O.3 1 noname -0.2253 12 N2 3.3448 3.1996 -7.2586 N.2 1 noname -0.2069 13 N3 2.7142 4.5383 -5.4851 N.2 1 noname -0.2357 14 C9 3.7111 4.7221 -3.3157 C.2 1 noname -0.0273 15 C10 7.0467 1.0199 -8.4929 C.3 1 noname -0.0342 16 C11 6.6237 3.4318 -7.8344 C.3 1 noname -0.0342 17 C12 2.4750 4.1146 -6.7510 C.2 1 noname 0.1040 18 C13 2.6834 5.6396 -2.8697 C.2 1 noname -0.0200 19 C14 4.7475 4.3533 -2.3955 C.2 1 noname -0.0200 20 N4 1.3894 4.6011 -7.4480 N.3 1 noname -0.0527 21 C15 2.7050 6.1772 -1.5425 C.2 1 noname -0.0248 22 C16 4.7915 4.8566 -1.0850 C.2 1 noname -0.0248 23 C17 1.5230 4.8307 -8.8893 C.3 1 noname 0.0325 24 C18 0.1568 4.9056 -6.7021 C.3 1 noname 0.0325 25 C19 3.7795 5.7872 -0.6736 C.2 1 noname -0.0064 26 C20 0.4591 5.8608 -9.4234 C.3 1 noname 0.0713 27 C21 -0.7646 5.9260 -7.4639 C.3 1 noname 0.0713 28 N5 3.8486 6.3645 0.5653 N.3 1 noname -0.1235 29 O3 0.0605 6.7356 -8.3373 O.3 1 noname -0.3721 30 C22 -0.8791 5.1880 -9.7822 C.3 1 noname -0.0229 31 C23 -1.6984 5.2350 -8.4741 C.3 1 noname -0.0229 32 C24 5.0646 6.9396 1.0646 C.2 1 noname 0.1254 33 O4 5.8537 7.4803 0.2599 O.2 1 noname -0.2532 34 N6 5.4022 6.9135 2.4557 N.3 1 noname -0.1054 35 C25 6.6972 7.0686 2.9187 C.2 1 noname 0.0023 36 N7 6.8720 7.5085 4.2132 N.2 1 noname -0.2327 37 C26 7.8332 6.7135 2.1223 C.2 1 noname -0.0037 38 C27 8.1122 7.7199 4.7763 C.2 1 noname -0.0043 39 C28 9.1310 6.8830 2.6608 C.2 1 noname -0.0387 40 C29 9.2839 7.4398 3.9788 C.2 1 noname -0.0005 41 N8 10.5415 7.7557 4.4040 N.3 1 noname -0.1270 42 C30 10.9577 9.1068 4.5528 C.3 1 noname 0.0032 43 C31 11.5967 6.8330 4.6186 C.3 1 noname 0.0032 44 C32 12.3843 9.0045 5.0942 C.3 1 noname -0.0388 45 C33 12.9023 7.6140 4.7848 C.3 1 noname -0.0388 46 H1 8.4038 2.0276 -6.4054 H 1 noname 0.0465 47 H2 7.1178 0.8425 -5.6940 H 1 noname 0.0465 48 H3 7.5947 4.1057 -3.6802 H 1 noname 0.0433 49 H4 8.8751 3.5753 -4.9622 H 1 noname 0.0433 50 H5 7.2659 5.9439 -4.9200 H 1 noname 0.0243 51 H6 8.3596 5.3623 -6.1982 H 1 noname 0.0243 52 H7 6.6492 4.8696 -6.1982 H 1 noname 0.0243 53 H8 7.5260 0.1614 -8.0226 H 1 noname 0.0260 54 H9 6.2179 0.6786 -9.1133 H 1 noname 0.0260 55 H10 7.7720 1.5464 -9.1133 H 1 noname 0.0260 56 H11 6.6689 4.0633 -6.9471 H 1 noname 0.0260 57 H12 7.5262 3.5751 -8.4286 H 1 noname 0.0260 58 H13 5.7508 3.7020 -8.4286 H 1 noname 0.0260 59 H14 1.8790 5.9308 -3.5451 H 1 noname 0.0630 60 H15 5.5328 3.6632 -2.7042 H 1 noname 0.0630 61 H16 1.9275 6.8622 -1.2042 H 1 noname 0.0639 62 H17 5.5847 4.5357 -0.4096 H 1 noname 0.0639 63 H18 2.5074 5.2825 -9.0112 H 1 noname 0.0462 64 H19 1.3053 3.8663 -9.3483 H 1 noname 0.0462 65 H20 -0.3809 3.9589 -6.6490 H 1 noname 0.0462 66 H21 0.4946 5.3926 -5.7874 H 1 noname 0.0462 67 H22 0.9031 6.4071 -10.2556 H 1 noname 0.0616 68 H23 -1.3004 6.5208 -6.7241 H 1 noname 0.0616 69 H24 2.9998 6.3661 1.1128 H 1 noname 0.1385 70 H25 -1.3828 5.8184 -10.5149 H 1 noname 0.0294 71 H26 -0.6751 4.1422 -10.0115 H 1 noname 0.0294 72 H27 -1.8525 4.2095 -8.1382 H 1 noname 0.0294 73 H28 -2.5546 5.8892 -8.6382 H 1 noname 0.0294 74 H29 4.6836 6.7776 3.1523 H 1 noname 0.1400 75 H30 7.7110 6.3174 1.1143 H 1 noname 0.0656 76 H31 8.1638 8.0898 5.8003 H 1 noname 0.0857 77 H32 9.9986 6.5893 2.0699 H 1 noname 0.0641 78 H33 10.9885 9.5378 3.5521 H 1 noname 0.0434 79 H34 10.3194 9.5495 5.3175 H 1 noname 0.0434 80 H35 11.3701 6.3421 5.5651 H 1 noname 0.0434 81 H36 11.6648 6.2458 3.7028 H 1 noname 0.0434 82 H37 12.9964 9.7054 4.5266 H 1 noname 0.0280 83 H38 12.3249 9.0876 6.1794 H 1 noname 0.0280 84 H39 13.4221 7.2383 5.6662 H 1 noname 0.0280 85 H40 13.4134 7.6451 3.8226 H 1 noname 0.0280 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 4 8 1 8 5 9 1 9 6 10 1 10 7 11 1 11 7 12 1 12 8 13 2 13 8 14 1 14 9 15 1 15 9 16 1 16 9 11 1 17 12 17 2 18 13 17 1 19 14 18 2 20 14 19 1 21 17 20 1 22 18 21 1 23 19 22 2 24 20 23 1 25 20 24 1 26 21 25 2 27 22 25 1 28 23 26 1 29 24 27 1 30 25 28 1 31 26 29 1 32 26 30 1 33 27 31 1 34 27 29 1 35 28 32 1 36 30 31 1 37 32 33 2 38 32 34 1 39 34 35 1 40 35 36 2 41 35 37 1 42 36 38 1 43 37 39 2 44 38 40 2 45 39 40 1 46 40 41 1 47 41 42 1 48 41 43 1 49 42 44 1 50 43 45 1 51 44 45 1 52 5 46 1 53 5 47 1 54 6 48 1 55 6 49 1 56 10 50 1 57 10 51 1 58 10 52 1 59 15 53 1 60 15 54 1 61 15 55 1 62 16 56 1 63 16 57 1 64 16 58 1 65 18 59 1 66 19 60 1 67 21 61 1 68 22 62 1 69 23 63 1 70 23 64 1 71 24 65 1 72 24 66 1 73 26 67 1 74 27 68 1 75 28 69 1 76 30 70 1 77 30 71 1 78 31 72 1 79 31 73 1 80 34 74 1 81 37 75 1 82 38 76 1 83 39 77 1 84 42 78 1 85 42 79 1 86 43 80 1 87 43 81 1 88 44 82 1 89 44 83 1 90 45 84 1 91 45 85 1 @SUBSTRUCTURE 1 noname 1