@MOLECULE 50314334 83 89 1 SMALL USER_CHARGES @ATOM 1 O1 2.0136 -1.3354 0.0213 O.2 1 noname -0.2814 2 C1 1.3951 -0.2786 -0.2302 C.2 1 noname 0.1034 3 C2 0.1891 0.3005 0.3202 C.2 1 noname 0.0282 4 C3 1.6338 0.7839 -1.1661 C.2 1 noname 0.0581 5 C4 -0.2083 1.4585 -0.3532 C.2 1 noname 0.0458 6 C5 -0.5687 -0.1869 1.3874 C.2 1 noname 0.0207 7 O2 0.6678 1.7168 -1.3237 O.3 1 noname -0.1846 8 C6 2.7972 0.8486 -1.8157 C.2 1 noname 0.0299 9 C7 -1.3726 2.2160 -0.0502 C.2 1 noname -0.0014 10 C8 -1.7491 0.5704 1.7339 C.2 1 noname -0.0134 11 C9 3.2782 1.8647 -2.6368 C.2 1 noname -0.0168 12 C10 -2.1459 1.7398 1.0284 C.2 1 noname -0.0026 13 N1 -2.6027 0.2894 2.7445 N.3 1 noname -0.1269 14 C11 4.4360 1.8669 -3.4144 C.2 1 noname -0.0337 15 C12 2.7429 3.1582 -2.7365 C.2 1 noname -0.0980 16 C13 -2.0777 -0.3621 3.8581 C.2 1 noname 0.1208 17 C14 5.4349 0.8979 -3.7969 C.2 1 noname -0.0062 18 C15 4.5648 3.1946 -3.8685 C.2 1 noname 0.0770 19 N2 3.5333 3.9482 -3.4780 N.3 1 noname -0.0242 20 O3 -0.8433 -0.5549 3.8996 O.2 1 noname -0.2543 21 N3 -2.8502 -0.8127 4.9313 N.3 1 noname -0.1180 22 N4 5.3731 -0.4533 -3.4801 N.3 1 noname -0.1279 23 C16 6.5337 1.3698 -4.5927 C.2 1 noname -0.0626 24 N5 5.6395 3.5868 -4.6078 N.2 1 noname -0.2869 25 C17 3.3178 5.3074 -3.7852 C.3 1 noname -0.0597 26 C18 -2.2067 -1.4490 5.9506 C.2 1 noname 0.0128 27 C19 4.1916 -1.2276 -3.8497 C.3 1 noname 0.0038 28 C20 6.5175 -1.1245 -2.8721 C.3 1 noname 0.0038 29 C21 6.6311 2.7245 -4.9804 C.2 1 noname -0.0081 30 C22 -3.0610 -1.8388 7.0180 C.2 1 noname 0.0221 31 C23 -0.7939 -1.7615 6.0665 C.2 1 noname -0.0159 32 C24 4.4429 -2.7270 -4.2025 C.3 1 noname -0.0288 33 C25 7.0517 -2.2102 -3.8585 C.3 1 noname -0.0288 34 N6 -2.4685 -2.4784 8.0674 N.2 1 noname -0.2473 35 C26 -0.1901 -2.4247 7.1595 C.2 1 noname -0.0194 36 C27 5.9329 -3.0701 -4.5630 C.3 1 noname 0.0353 37 C28 -1.1289 -2.7707 8.1707 C.2 1 noname -0.0041 38 C29 6.1456 -4.5485 -4.1919 C.2 1 noname 0.0439 39 O4 5.5129 -5.1354 -3.2877 O.2 1 noname -0.2942 40 N7 7.1672 -5.1885 -5.0121 N.3 1 noname -0.0682 41 C30 7.4893 -6.5455 -4.8053 C.3 1 noname 0.0306 42 C31 7.8330 -4.4503 -6.0121 C.3 1 noname -0.0054 43 C32 8.5326 -6.9467 -5.7446 C.2 1 noname -0.0485 44 C33 9.0168 -8.2495 -5.7306 C.2 1 noname -0.0530 45 C34 9.0416 -6.0257 -6.6528 C.2 1 noname -0.0530 46 C35 10.0100 -8.6315 -6.6249 C.2 1 noname -0.0594 47 C36 10.0349 -6.4077 -7.5471 C.2 1 noname -0.0594 48 C37 10.5191 -7.7105 -7.5331 C.2 1 noname -0.0613 49 H1 -0.2615 -1.0920 1.9114 H 1 noname 0.0648 50 H2 3.4257 -0.0278 -1.6576 H 1 noname 0.0658 51 H3 -1.6550 3.1073 -0.6106 H 1 noname 0.0651 52 H4 -3.0503 2.2756 1.3168 H 1 noname 0.0640 53 H5 -3.5756 0.5510 2.6718 H 1 noname 0.1385 54 H6 1.8146 3.5108 -2.2871 H 1 noname 0.0798 55 H7 -3.8509 -0.6814 4.9693 H 1 noname 0.1385 56 H8 7.3157 0.6804 -4.9114 H 1 noname 0.0655 57 H9 3.2272 5.8787 -2.8613 H 1 noname 0.0436 58 H10 4.1587 5.6865 -4.3658 H 1 noname 0.0436 59 H11 2.4007 5.4077 -4.3658 H 1 noname 0.0436 60 H12 3.5760 -1.2161 -2.9503 H 1 noname 0.0435 61 H13 3.8348 -0.7468 -4.7605 H 1 noname 0.0435 62 H14 7.2861 -0.3591 -2.7648 H 1 noname 0.0435 63 H15 6.1276 -1.6327 -1.9902 H 1 noname 0.0435 64 H16 7.4692 3.1033 -5.5654 H 1 noname 0.0840 65 H17 -4.1351 -1.6535 7.0314 H 1 noname 0.0856 66 H18 -0.1239 -1.4710 5.2573 H 1 noname 0.0640 67 H19 4.2220 -3.2829 -3.2913 H 1 noname 0.0287 68 H20 3.8670 -2.9148 -5.1087 H 1 noname 0.0287 69 H21 7.5489 -1.6582 -4.6561 H 1 noname 0.0287 70 H22 7.6193 -2.9078 -3.2426 H 1 noname 0.0287 71 H23 0.8761 -2.6440 7.2160 H 1 noname 0.0639 72 H24 6.0503 -2.8661 -5.6273 H 1 noname 0.0398 73 H25 -0.8041 -3.2878 9.0736 H 1 noname 0.0839 74 H26 7.9125 -6.6077 -3.8027 H 1 noname 0.0486 75 H27 6.5919 -7.1119 -5.0541 H 1 noname 0.0486 76 H28 8.3027 -5.1357 -6.7176 H 1 noname 0.0399 77 H29 7.1147 -3.8223 -6.5391 H 1 noname 0.0399 78 H30 8.5963 -3.8223 -5.5526 H 1 noname 0.0399 79 H31 8.6176 -8.9717 -5.0184 H 1 noname 0.0626 80 H32 8.6619 -5.0041 -6.6637 H 1 noname 0.0626 81 H33 10.3897 -9.6531 -6.6140 H 1 noname 0.0622 82 H34 10.4341 -5.6855 -8.2593 H 1 noname 0.0622 83 H35 11.2980 -8.0100 -8.2344 H 1 noname 0.0622 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 2 5 3 6 1 6 4 7 1 7 4 8 2 8 5 9 1 9 5 7 1 10 6 10 2 11 8 11 1 12 9 12 2 13 10 13 1 14 10 12 1 15 11 14 1 16 11 15 2 17 13 16 1 18 14 17 2 19 14 18 1 20 15 19 1 21 16 20 2 22 16 21 1 23 17 22 1 24 17 23 1 25 18 24 2 26 18 19 1 27 19 25 1 28 21 26 1 29 22 27 1 30 22 28 1 31 23 29 2 32 24 29 1 33 26 30 2 34 26 31 1 35 27 32 1 36 28 33 1 37 30 34 1 38 31 35 2 39 32 36 1 40 33 36 1 41 34 37 2 42 35 37 1 43 36 38 1 44 38 39 2 45 38 40 1 46 40 41 1 47 40 42 1 48 41 43 1 49 43 44 2 50 43 45 1 51 44 46 1 52 45 47 2 53 46 48 2 54 47 48 1 55 6 49 1 56 8 50 1 57 9 51 1 58 12 52 1 59 13 53 1 60 15 54 1 61 21 55 1 62 23 56 1 63 25 57 1 64 25 58 1 65 25 59 1 66 27 60 1 67 27 61 1 68 28 62 1 69 28 63 1 70 29 64 1 71 30 65 1 72 31 66 1 73 32 67 1 74 32 68 1 75 33 69 1 76 33 70 1 77 35 71 1 78 36 72 1 79 37 73 1 80 41 74 1 81 41 75 1 82 42 76 1 83 42 77 1 84 42 78 1 85 44 79 1 86 45 80 1 87 46 81 1 88 47 82 1 89 48 83 1 @SUBSTRUCTURE 1 noname 1