@MOLECULE 571190-30-2 62 66 1 SMALL USER_CHARGES @ATOM 1 C1 -7.5611 -4.4582 -6.2072 C.3 1 noname -0.0381 2 C2 -6.1135 -4.5954 -6.5606 C.2 1 noname 0.0400 3 C3 -5.7198 -4.8223 -7.9087 C.2 1 noname 0.1078 4 C4 -4.3424 -4.7330 -8.2457 C.2 1 noname 0.1265 5 O1 -4.0156 -4.9581 -9.4377 O.2 1 noname -0.2689 6 N1 -3.3741 -4.4409 -7.3084 N.3 1 noname -0.0961 7 C5 -3.7367 -4.4504 -5.9794 C.2 1 noname 0.0628 8 N2 -2.7819 -4.4483 -5.0083 N.2 1 noname -0.1971 9 C6 -3.0354 -4.5168 -3.6868 C.2 1 noname 0.0933 10 N3 -4.3292 -4.5311 -3.2884 N.2 1 noname -0.2242 11 C7 -5.3722 -4.5220 -4.1489 C.2 1 noname 0.0301 12 C8 -5.0988 -4.5119 -5.5727 C.2 1 noname 0.0196 13 N4 -1.9746 -4.6663 -2.8509 N.3 1 noname 0.0514 14 C9 -2.0442 -5.2004 -1.6025 C.2 1 noname -0.0052 15 N5 -3.1798 -5.1317 -0.8584 N.2 1 noname -0.2542 16 C10 -3.3329 -5.7538 0.3317 C.2 1 noname -0.0121 17 C11 -2.2898 -6.5435 0.8583 C.2 1 noname -0.0214 18 C12 -1.0699 -6.5791 0.1445 C.2 1 noname -0.0465 19 C13 -0.9408 -5.9062 -1.0855 C.2 1 noname -0.0238 20 N6 -2.4853 -7.2823 1.9992 N.3 1 noname -0.1290 21 C14 -3.6164 -8.1794 2.1172 C.3 1 noname 0.0157 22 C15 -4.4387 -7.8078 3.3750 C.3 1 noname 0.0084 23 N7 -3.5563 -7.7930 4.5628 N.3 1 noname -0.3141 24 C16 -2.4106 -6.8661 4.4144 C.3 1 noname 0.0084 25 C17 -1.5958 -7.1827 3.1328 C.3 1 noname 0.0157 26 C18 -1.9779 -4.1605 -7.6927 C.3 1 noname 0.0240 27 C19 -1.7500 -3.0649 -8.7642 C.3 1 noname -0.0366 28 C20 -0.3206 -3.3275 -9.2742 C.3 1 noname -0.0517 29 C21 -0.0660 -4.8421 -9.0976 C.3 1 noname -0.0517 30 C22 -1.1801 -5.3923 -8.1795 C.3 1 noname -0.0366 31 C23 -6.6787 -5.1592 -8.9096 C.2 1 noname 0.1331 32 O2 -7.3804 -6.1862 -8.7576 O.2 1 noname -0.2908 33 C24 -6.8807 -4.3544 -10.1312 C.3 1 noname -0.0008 34 H1 -7.6709 -4.4478 -5.1228 H 1 noname 0.0280 35 H2 -7.9494 -3.5274 -6.6207 H 1 noname 0.0280 36 H3 -8.1173 -5.2994 -6.6207 H 1 noname 0.0280 37 H4 -6.3742 -4.5229 -3.7200 H 1 noname 0.0848 38 H5 -1.0708 -4.3589 -3.1807 H 1 noname 0.1388 39 H6 -4.2790 -5.6212 0.8565 H 1 noname 0.0857 40 H7 -0.2203 -7.1310 0.5467 H 1 noname 0.0641 41 H8 0.0025 -5.9315 -1.6312 H 1 noname 0.0656 42 H9 -4.2367 -7.9866 1.2420 H 1 noname 0.0447 43 H10 -3.1902 -9.1700 2.2758 H 1 noname 0.0447 44 H11 -4.7866 -6.7826 3.2479 H 1 noname 0.0441 45 H12 -5.1568 -8.6098 3.5457 H 1 noname 0.0441 46 H13 -3.7185 -8.3551 5.3861 H 1 noname 0.1223 47 H14 -2.8495 -5.8772 4.2820 H 1 noname 0.0441 48 H15 -1.7613 -7.0645 5.2671 H 1 noname 0.0441 49 H16 -0.9536 -6.3272 2.9236 H 1 noname 0.0447 50 H17 -1.1608 -8.1754 3.2485 H 1 noname 0.0447 51 H18 -1.6671 -3.8112 -6.7081 H 1 noname 0.0477 52 H19 -2.4378 -3.2525 -9.5887 H 1 noname 0.0283 53 H20 -1.7522 -2.0975 -8.2620 H 1 noname 0.0283 54 H21 -0.3127 -3.1165 -10.3436 H 1 noname 0.0267 55 H22 0.3641 -2.8005 -8.6097 H 1 noname 0.0267 56 H23 -0.1941 -5.3073 -10.0749 H 1 noname 0.0267 57 H24 0.8769 -4.9508 -8.5616 H 1 noname 0.0267 58 H25 -1.8477 -5.9924 -8.7977 H 1 noname 0.0283 59 H26 -0.6978 -5.8361 -7.3086 H 1 noname 0.0283 60 H27 -7.0218 -5.0180 -10.9843 H 1 noname 0.0313 61 H28 -7.7628 -3.7255 -10.0102 H 1 noname 0.0313 62 H29 -6.0067 -3.7255 -10.3006 H 1 noname 0.0313 @BOND 1 1 2 1 2 2 3 2 3 3 4 1 4 4 5 2 5 4 6 1 6 6 7 1 7 7 8 2 8 8 9 1 9 9 10 2 10 10 11 1 11 11 12 2 12 2 12 1 13 7 12 1 14 9 13 1 15 13 14 1 16 14 15 2 17 15 16 1 18 16 17 2 19 17 18 1 20 18 19 2 21 14 19 1 22 17 20 1 23 20 21 1 24 21 22 1 25 22 23 1 26 23 24 1 27 24 25 1 28 20 25 1 29 6 26 1 30 26 27 1 31 27 28 1 32 28 29 1 33 29 30 1 34 26 30 1 35 3 31 1 36 31 32 2 37 31 33 1 38 1 34 1 39 1 35 1 40 1 36 1 41 11 37 1 42 13 38 1 43 16 39 1 44 18 40 1 45 19 41 1 46 21 42 1 47 21 43 1 48 22 44 1 49 22 45 1 50 23 46 1 51 24 47 1 52 24 48 1 53 25 49 1 54 25 50 1 55 26 51 1 56 27 52 1 57 27 53 1 58 28 54 1 59 28 55 1 60 29 56 1 61 29 57 1 62 30 58 1 63 30 59 1 64 33 60 1 65 33 61 1 66 33 62 1 @SUBSTRUCTURE 1 noname 1