@MOLECULE 127481 59 64 1 SMALL USER_CHARGES @ATOM 1 O1 4.3551 3.6784 -0.8779 O.2 1 noname -0.2509 2 C1 3.8918 4.1319 -1.9467 C.2 1 noname 0.1315 3 N1 4.5683 4.1582 -3.1287 N.3 1 noname -0.0966 4 N2 2.6599 4.6575 -2.0787 N.3 1 noname -0.1028 5 C2 3.7331 4.7155 -4.0267 C.2 1 noname 0.0661 6 C3 5.9057 3.6805 -3.4111 C.3 1 noname 0.0261 7 C4 2.5546 5.0480 -3.3536 C.2 1 noname 0.0538 8 C5 1.6771 4.7732 -1.0743 C.3 1 noname 0.0008 9 C6 3.8582 4.9752 -5.4160 C.2 1 noname 0.0542 10 C7 6.9629 4.8445 -3.4509 C.3 1 noname -0.0232 11 C8 6.3153 2.3435 -2.6999 C.3 1 noname -0.0232 12 C9 1.4842 5.7043 -3.9891 C.2 1 noname 0.0381 13 N3 4.9037 4.5869 -6.1968 N.2 1 noname -0.2174 14 C10 2.7635 5.6641 -6.0285 C.2 1 noname 0.0271 15 C11 8.3461 4.4757 -2.8426 C.3 1 noname 0.0074 16 C12 7.1428 2.6516 -1.4240 C.3 1 noname 0.0074 17 N4 1.6536 5.9974 -5.3110 N.2 1 noname -0.2298 18 C13 4.9609 4.8276 -7.5543 C.2 1 noname 0.0259 19 C14 2.7924 5.9793 -7.4025 C.2 1 noname 0.0048 20 N5 8.2914 3.5938 -1.6307 N.3 1 noname -0.0608 21 C15 6.0619 4.3212 -8.3221 C.2 1 noname -0.0180 22 C16 3.8955 5.5577 -8.1623 C.2 1 noname -0.0024 23 C17 9.2773 3.6481 -0.7247 C.2 1 noname 0.0563 24 C18 7.3633 4.1994 -7.7297 C.2 1 noname 0.0264 25 C19 5.8883 3.8752 -9.6691 C.2 1 noname 0.0070 26 O2 9.2371 2.9155 0.2873 O.2 1 noname -0.2853 27 C20 10.3982 4.5630 -0.9196 C.3 1 noname 0.1247 28 N6 8.4322 3.7496 -8.4544 N.2 1 noname -0.2340 29 C21 6.9837 3.3359 -10.3531 C.2 1 noname 0.0193 30 O3 10.4591 5.4752 0.1669 O.3 1 noname -0.3840 31 C22 10.2039 5.3369 -2.2251 C.3 1 noname -0.0303 32 C23 8.2364 3.3342 -9.7385 C.2 1 noname 0.0893 33 C24 7.1073 2.7481 -11.5901 C.2 1 noname 0.0302 34 N7 9.0882 2.8112 -10.6200 N.3 1 noname 0.0152 35 N8 8.4180 2.4411 -11.6776 N.2 1 noname -0.3000 36 H1 5.7662 3.3515 -4.4409 H 1 noname 0.0477 37 H2 1.3649 3.7789 -0.7552 H 1 noname 0.0404 38 H3 2.0895 5.3151 -0.2232 H 1 noname 0.0404 39 H4 0.8172 5.3151 -1.4680 H 1 noname 0.0404 40 H5 7.1518 5.0414 -4.5062 H 1 noname 0.0296 41 H6 6.5645 5.6328 -2.8122 H 1 noname 0.0296 42 H7 5.3933 1.8696 -2.3631 H 1 noname 0.0296 43 H8 6.9826 1.8150 -3.3808 H 1 noname 0.0296 44 H9 0.5605 5.9748 -3.4775 H 1 noname 0.0857 45 H10 8.8634 3.8826 -3.5968 H 1 noname 0.0436 46 H11 8.7834 5.4095 -2.4893 H 1 noname 0.0436 47 H12 6.4707 3.1727 -0.7422 H 1 noname 0.0436 48 H13 7.6021 1.7100 -1.1229 H 1 noname 0.0436 49 H14 1.9793 6.5369 -7.8673 H 1 noname 0.0646 50 H15 3.9248 5.7974 -9.2252 H 1 noname 0.0646 51 H16 7.5475 4.4589 -6.6872 H 1 noname 0.0847 52 H17 4.9243 3.9461 -10.1728 H 1 noname 0.0638 53 H18 11.3267 3.9922 -0.9019 H 1 noname 0.0695 54 H19 10.5054 4.9872 0.9923 H 1 noname 0.2111 55 H20 10.0811 4.6342 -3.0492 H 1 noname 0.0262 56 H21 9.3157 5.9639 -2.1469 H 1 noname 0.0262 57 H22 11.0762 5.9639 -2.4091 H 1 noname 0.0262 58 H23 6.3353 2.5655 -12.3376 H 1 noname 0.0863 59 H24 10.0865 2.7110 -10.5045 H 1 noname 0.1771 @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 4 8 1 8 5 9 1 9 5 7 2 10 6 10 1 11 6 11 1 12 7 12 1 13 9 13 2 14 9 14 1 15 10 15 1 16 11 16 1 17 12 17 2 18 13 18 1 19 14 19 2 20 14 17 1 21 15 20 1 22 16 20 1 23 18 21 1 24 18 22 2 25 19 22 1 26 20 23 1 27 21 24 2 28 21 25 1 29 23 26 2 30 27 23 1 31 24 28 1 32 25 29 2 33 27 30 1 34 27 31 1 35 28 32 2 36 29 33 1 37 29 32 1 38 32 34 1 39 33 35 2 40 34 35 1 41 6 36 1 42 8 37 1 43 8 38 1 44 8 39 1 45 10 40 1 46 10 41 1 47 11 42 1 48 11 43 1 49 12 44 1 50 15 45 1 51 15 46 1 52 16 47 1 53 16 48 1 54 19 49 1 55 22 50 1 56 24 51 1 57 25 52 1 58 27 53 1 59 30 54 1 60 31 55 1 61 31 56 1 62 31 57 1 63 33 58 1 64 34 59 1 @SUBSTRUCTURE 1 noname 1