@MOLECULE 102576 78 83 1 SMALL USER_CHARGES @ATOM 1 O1 -6.9305 2.7396 -2.0279 O.2 1 noname -0.2904 2 C1 -6.3048 3.8004 -2.2415 C.2 1 noname 0.0496 3 N1 -4.9868 3.7643 -2.4810 N.3 1 noname -0.0639 4 C2 -7.0099 5.0788 -2.2301 C.3 1 noname 0.1089 5 C3 -4.2143 5.0184 -2.7395 C.3 1 noname 0.0190 6 C4 -4.2382 2.4648 -2.4984 C.3 1 noname 0.0190 7 C5 -7.5786 5.2727 -1.0078 C.1 1 noname 0.0671 8 C6 -2.9516 5.0895 -1.8225 C.3 1 noname 0.0164 9 C7 -2.7428 2.5831 -2.0670 C.3 1 noname 0.0164 10 N2 -8.0580 5.4361 0.0224 N.1 1 noname -0.1931 11 N3 -2.5478 3.7959 -1.2792 N.3 1 noname -0.1282 12 C8 -2.0462 3.7195 0.0117 C.2 1 noname -0.0102 13 C9 -0.9141 4.4510 0.4972 C.2 1 noname -0.0314 14 C10 -2.6987 2.8528 0.9581 C.2 1 noname -0.0487 15 C11 -0.4541 4.3329 1.8306 C.2 1 noname -0.0785 16 C12 -0.0599 5.3647 -0.1266 C.2 1 noname -0.0339 17 C13 -2.2497 2.7002 2.2887 C.2 1 noname -0.0493 18 N4 0.6066 5.1534 2.0472 N.3 1 noname -0.0598 19 C14 -1.1306 3.4403 2.7153 C.2 1 noname -0.0598 20 C15 0.8449 5.7676 0.8536 C.2 1 noname -0.1171 21 C16 1.3303 5.3900 3.2270 C.2 1 noname 0.0455 22 N5 2.2866 6.3752 3.2475 N.2 1 noname -0.2407 23 C17 1.1265 4.6519 4.4335 C.2 1 noname -0.0304 24 C18 3.0281 6.6680 4.3548 C.2 1 noname 0.0819 25 C19 1.8649 4.9795 5.5879 C.2 1 noname 0.0076 26 N6 2.7855 5.9797 5.5078 N.2 1 noname -0.2704 27 N7 4.1412 7.4215 4.2510 N.3 1 noname -0.0674 28 C20 5.1256 6.9847 3.3139 C.3 1 noname 0.0142 29 C21 6.1889 8.1072 3.0949 C.3 1 noname -0.0370 30 C22 5.6613 5.5596 3.7409 C.3 1 noname -0.0370 31 C23 7.6251 7.5696 2.8693 C.3 1 noname -0.0477 32 C24 6.9461 5.6222 4.5930 C.3 1 noname -0.0477 33 C25 8.0611 6.4452 3.8821 C.3 1 noname -0.0284 34 C26 9.0143 5.4374 3.2119 C.3 1 noname 0.0012 35 N8 10.2087 6.0883 2.6381 N.3 1 noname -0.3003 36 C27 11.0338 5.0948 1.9627 C.3 1 noname 0.0244 37 C28 11.1523 6.6171 3.6466 C.3 1 noname 0.0008 38 C29 12.2897 5.9494 1.6928 C.3 1 noname 0.0680 39 C30 12.4256 6.9077 2.8762 C.3 1 noname -0.0129 40 O2 13.4313 5.1071 1.6322 O.3 1 noname -0.3916 41 H1 -6.2698 5.8718 -2.3374 H 1 noname 0.0520 42 H2 -7.8411 5.0105 -2.9319 H 1 noname 0.0520 43 H3 -3.8632 4.9422 -3.7686 H 1 noname 0.0449 44 H4 -4.8728 5.8365 -2.4475 H 1 noname 0.0449 45 H5 -4.7296 1.8462 -1.7475 H 1 noname 0.0449 46 H6 -4.2360 2.1547 -3.5434 H 1 noname 0.0449 47 H7 -2.1153 5.3962 -2.4507 H 1 noname 0.0448 48 H8 -3.2224 5.6816 -0.9483 H 1 noname 0.0448 49 H9 -2.5242 1.7575 -1.3898 H 1 noname 0.0448 50 H10 -2.1453 2.7217 -2.9680 H 1 noname 0.0448 51 H11 -3.5766 2.2839 0.6519 H 1 noname 0.0639 52 H12 -0.0926 5.6953 -1.1647 H 1 noname 0.0643 53 H13 -2.7581 2.0227 2.9748 H 1 noname 0.0623 54 H14 -0.7841 3.3209 3.7418 H 1 noname 0.0642 55 H15 1.6513 6.4852 0.7029 H 1 noname 0.0796 56 H16 0.4051 3.8358 4.4734 H 1 noname 0.0675 57 H17 1.7247 4.4623 6.5371 H 1 noname 0.0841 58 H18 4.2303 8.2456 4.8280 H 1 noname 0.1315 59 H19 4.6129 6.8727 2.3586 H 1 noname 0.0469 60 H20 5.9115 8.6071 2.1668 H 1 noname 0.0282 61 H21 6.2275 8.6708 4.0270 H 1 noname 0.0282 62 H22 4.9012 5.1268 4.3913 H 1 noname 0.0282 63 H23 5.9465 5.0491 2.8210 H 1 noname 0.0282 64 H24 7.6079 7.0994 1.8860 H 1 noname 0.0270 65 H25 8.2849 8.4167 3.0568 H 1 noname 0.0270 66 H26 6.6843 6.1712 5.4975 H 1 noname 0.0270 67 H27 7.3137 4.5985 4.6640 H 1 noname 0.0270 68 H28 8.5464 7.0190 4.6716 H 1 noname 0.0316 69 H29 9.3915 4.7851 3.9995 H 1 noname 0.0433 70 H30 8.4806 5.0128 2.3616 H 1 noname 0.0433 71 H31 11.2726 4.3096 2.6800 H 1 noname 0.0457 72 H32 10.5531 4.8419 1.0178 H 1 noname 0.0457 73 H33 10.7487 7.5644 4.0040 H 1 noname 0.0431 74 H34 11.3590 5.8120 4.3518 H 1 noname 0.0431 75 H35 12.2747 6.4600 0.7299 H 1 noname 0.0614 76 H36 12.3744 7.9303 2.5025 H 1 noname 0.0306 77 H37 13.2736 6.5912 3.4836 H 1 noname 0.0306 78 H38 13.7197 4.8944 2.5228 H 1 noname 0.2104 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 5 8 1 8 6 9 1 9 7 10 3 10 8 11 1 11 9 11 1 12 11 12 1 13 12 13 2 14 12 14 1 15 13 15 1 16 13 16 1 17 14 17 2 18 15 18 1 19 15 19 2 20 16 20 2 21 17 19 1 22 18 21 1 23 18 20 1 24 21 22 2 25 21 23 1 26 22 24 1 27 23 25 2 28 24 26 2 29 24 27 1 30 25 26 1 31 28 27 1 32 28 29 1 33 28 30 1 34 29 31 1 35 30 32 1 36 33 31 1 37 32 33 1 38 33 34 1 39 34 35 1 40 35 36 1 41 35 37 1 42 38 36 1 43 37 39 1 44 38 40 1 45 38 39 1 46 4 41 1 47 4 42 1 48 5 43 1 49 5 44 1 50 6 45 1 51 6 46 1 52 8 47 1 53 8 48 1 54 9 49 1 55 9 50 1 56 14 51 1 57 16 52 1 58 17 53 1 59 19 54 1 60 20 55 1 61 23 56 1 62 25 57 1 63 27 58 1 64 28 59 1 65 29 60 1 66 29 61 1 67 30 62 1 68 30 63 1 69 31 64 1 70 31 65 1 71 32 66 1 72 32 67 1 73 33 68 1 74 34 69 1 75 34 70 1 76 36 71 1 77 36 72 1 78 37 73 1 79 37 74 1 80 38 75 1 81 39 76 1 82 39 77 1 83 40 78 1 @SUBSTRUCTURE 1 noname 1