@MOLECULE 50300079 75 80 1 SMALL USER_CHARGES @ATOM 1 O1 -1.9791 -4.5838 -1.0192 O.2 1 noname -0.2522 2 C1 -1.2929 -4.8598 -2.0268 C.2 1 noname 0.0503 3 O2 -0.9222 -6.1365 -2.2621 O.3 1 noname -0.2025 4 N1 -0.9251 -3.8885 -2.8736 N.3 1 noname -0.0285 5 C2 -1.7475 -7.2070 -1.8271 C.3 1 noname 0.0467 6 C3 -0.1019 -4.2291 -4.0797 C.3 1 noname 0.0099 7 C4 -1.3416 -2.4732 -2.6040 C.3 1 noname 0.0099 8 C5 0.7571 -3.0647 -4.6384 C.3 1 noname -0.0190 9 C6 -1.3226 -1.5481 -3.8487 C.3 1 noname -0.0190 10 C7 0.0426 -1.6683 -4.6066 C.3 1 noname 0.0498 11 N2 0.9872 -0.6629 -4.2240 N.3 1 noname 0.0477 12 N3 1.1360 -0.1165 -3.0418 N.2 1 noname -0.2883 13 C8 1.8864 -0.1227 -5.0644 C.2 1 noname 0.1132 14 C9 2.1146 0.8130 -3.0404 C.2 1 noname 0.0335 15 N4 2.1690 -0.3802 -6.3729 N.2 1 noname -0.2427 16 C10 2.6006 0.8234 -4.3419 C.2 1 noname -0.0166 17 C11 3.1519 0.2989 -7.0188 C.2 1 noname 0.0746 18 C12 3.6269 1.5304 -4.9938 C.2 1 noname 0.0577 19 N5 3.8281 1.2397 -6.2987 N.2 1 noname -0.2583 20 C13 3.5229 0.0568 -8.3718 C.2 1 noname -0.0180 21 N6 4.5119 2.3805 -4.4310 N.3 1 noname -0.0866 22 C14 4.6404 0.7980 -8.8880 C.2 1 noname -0.0118 23 C15 2.8031 -0.9110 -9.1654 C.2 1 noname -0.0118 24 C16 4.2057 3.7866 -4.3028 C.3 1 noname 0.0307 25 C17 5.8144 1.8331 -4.1469 C.3 1 noname 0.0282 26 C18 5.0401 0.5681 -10.2144 C.2 1 noname -0.0218 27 C19 3.1919 -1.1364 -10.5032 C.2 1 noname -0.0218 28 C20 5.4357 4.6753 -4.6725 C.3 1 noname 0.0680 29 C21 6.8403 2.5731 -5.0486 C.3 1 noname 0.0603 30 C22 4.2984 -0.3954 -11.0079 C.2 1 noname -0.0033 31 O3 6.5513 3.9827 -5.3149 O.3 1 noname -0.3756 32 C23 4.9812 5.8135 -5.5849 C.3 1 noname -0.0374 33 N7 4.5397 -0.6918 -12.3066 N.3 1 noname -0.1234 34 C24 5.0963 0.2993 -13.1127 C.2 1 noname 0.1210 35 O4 5.2479 1.4346 -12.6122 O.2 1 noname -0.2543 36 N8 5.4983 0.1183 -14.4411 N.3 1 noname -0.1180 37 C25 6.0410 1.1840 -15.0964 C.2 1 noname 0.0128 38 C26 6.3839 0.9167 -16.4514 C.2 1 noname 0.0221 39 C27 6.2983 2.5127 -14.5906 C.2 1 noname -0.0159 40 N9 6.9281 1.9464 -17.1571 N.2 1 noname -0.2473 41 C28 6.8645 3.5774 -15.3327 C.2 1 noname -0.0194 42 C29 7.1690 3.2063 -16.6698 C.2 1 noname -0.0041 43 H1 -1.7665 -7.2317 -0.7376 H 1 noname 0.0536 44 H2 -2.7596 -7.0622 -2.2050 H 1 noname 0.0536 45 H3 -1.3499 -8.1490 -2.2050 H 1 noname 0.0536 46 H4 0.6005 -4.9878 -3.7346 H 1 noname 0.0437 47 H5 -0.8282 -4.4715 -4.8555 H 1 noname 0.0437 48 H6 -2.3826 -2.5402 -2.2878 H 1 noname 0.0437 49 H7 -0.5883 -2.0823 -1.9200 H 1 noname 0.0437 50 H8 1.6099 -2.9812 -3.9646 H 1 noname 0.0299 51 H9 0.9153 -3.2973 -5.6915 H 1 noname 0.0299 52 H10 -2.0900 -1.9266 -4.5239 H 1 noname 0.0299 53 H11 -1.3831 -0.5268 -3.4727 H 1 noname 0.0299 54 H12 -0.2293 -1.4177 -5.6320 H 1 noname 0.0528 55 H13 2.4364 1.4134 -2.1895 H 1 noname 0.0865 56 H14 5.1784 1.5259 -8.2806 H 1 noname 0.0630 57 H15 1.9645 -1.4726 -8.7536 H 1 noname 0.0630 58 H16 3.4272 3.9728 -5.0426 H 1 noname 0.0462 59 H17 3.9968 3.9329 -3.2431 H 1 noname 0.0462 60 H18 6.0248 2.0854 -3.1076 H 1 noname 0.0459 61 H19 5.7742 0.7889 -4.4568 H 1 noname 0.0459 62 H20 5.8936 1.1167 -10.6128 H 1 noname 0.0639 63 H21 2.6575 -1.8560 -11.1234 H 1 noname 0.0639 64 H22 5.8828 5.0235 -3.7413 H 1 noname 0.0613 65 H23 7.7815 2.5920 -4.4990 H 1 noname 0.0580 66 H24 6.7914 2.1000 -6.0293 H 1 noname 0.0580 67 H25 4.6455 6.6540 -4.9775 H 1 noname 0.0257 68 H26 5.8134 6.1293 -6.2140 H 1 noname 0.0257 69 H27 4.1604 5.4691 -6.2140 H 1 noname 0.0257 70 H28 4.3145 -1.6114 -12.6584 H 1 noname 0.1385 71 H29 5.3984 -0.7662 -14.9185 H 1 noname 0.1385 72 H30 6.2339 -0.0487 -16.9346 H 1 noname 0.0856 73 H31 6.0417 2.7320 -13.5542 H 1 noname 0.0640 74 H32 7.0455 4.5703 -14.9211 H 1 noname 0.0639 75 H33 7.6109 3.9266 -17.3583 H 1 noname 0.0839 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 4 7 1 7 6 8 1 8 7 9 1 9 8 10 1 10 9 10 1 11 10 11 1 12 11 12 1 13 11 13 1 14 12 14 2 15 13 15 2 16 13 16 1 17 14 16 1 18 15 17 1 19 16 18 2 20 17 19 2 21 17 20 1 22 18 21 1 23 18 19 1 24 20 22 2 25 20 23 1 26 21 24 1 27 21 25 1 28 22 26 1 29 23 27 2 30 28 24 1 31 25 29 1 32 26 30 2 33 27 30 1 34 28 31 1 35 28 32 1 36 29 31 1 37 30 33 1 38 33 34 1 39 34 35 2 40 34 36 1 41 36 37 1 42 37 38 2 43 37 39 1 44 38 40 1 45 39 41 2 46 40 42 2 47 41 42 1 48 5 43 1 49 5 44 1 50 5 45 1 51 6 46 1 52 6 47 1 53 7 48 1 54 7 49 1 55 8 50 1 56 8 51 1 57 9 52 1 58 9 53 1 59 10 54 1 60 14 55 1 61 22 56 1 62 23 57 1 63 24 58 1 64 24 59 1 65 25 60 1 66 25 61 1 67 26 62 1 68 27 63 1 69 28 64 1 70 29 65 1 71 29 66 1 72 32 67 1 73 32 68 1 74 32 69 1 75 33 70 1 76 36 71 1 77 38 72 1 78 39 73 1 79 41 74 1 80 42 75 1 @SUBSTRUCTURE 1 noname 1