@MOLECULE 50316275 88 94 1 SMALL USER_CHARGES @ATOM 1 O1 10.8531 -6.1974 -0.7008 O.2 1 noname -0.2744 2 C1 11.1576 -6.0076 0.4966 C.2 1 noname 0.0391 3 N1 10.3629 -5.2519 1.3761 N.3 1 noname -0.1342 4 N2 12.3681 -6.5510 1.1022 N.3 1 noname -0.0562 5 C2 9.0388 -5.0359 1.1942 C.2 1 noname -0.0033 6 C3 12.7274 -7.7695 0.3404 C.3 1 noname 0.0177 7 C4 8.0977 -6.0842 0.9059 C.2 1 noname -0.0222 8 C5 8.6791 -3.6550 1.2739 C.2 1 noname -0.0222 9 C6 14.2928 -7.9389 0.2989 C.3 1 noname -0.0244 10 C7 11.9418 -9.0599 0.7990 C.3 1 noname -0.0244 11 C8 6.7495 -5.7285 0.6566 C.2 1 noname -0.0118 12 C9 7.3328 -3.3097 1.0137 C.2 1 noname -0.0118 13 C10 14.9215 -9.2712 0.7748 C.3 1 noname -0.0006 14 C11 12.6379 -9.8466 1.9468 C.3 1 noname -0.0006 15 C12 6.3844 -4.3449 0.6998 C.2 1 noname -0.0184 16 N3 14.0811 -10.1122 1.6906 N.3 1 noname -0.3061 17 C13 5.0267 -3.9776 0.4504 C.2 1 noname 0.0746 18 C14 14.7773 -10.2911 2.9637 C.3 1 noname -0.0133 19 N4 4.6645 -2.6652 0.5096 N.2 1 noname -0.2583 20 N5 4.0454 -4.8907 0.1875 N.2 1 noname -0.2427 21 C15 3.3931 -2.2148 0.3906 C.2 1 noname 0.0576 22 C16 2.7600 -4.4925 0.0355 C.2 1 noname 0.1132 23 N6 3.1898 -0.8950 0.5749 N.3 1 noname -0.0868 24 C17 2.3882 -3.1673 0.1687 C.2 1 noname -0.0167 25 N7 1.6463 -5.1782 -0.2297 N.3 1 noname 0.0477 26 C18 3.1431 -0.0064 -0.5690 C.3 1 noname 0.0281 27 C19 3.2391 -0.4448 1.9477 C.3 1 noname 0.0281 28 C20 1.0132 -3.0965 0.0564 C.2 1 noname 0.0335 29 N8 0.6227 -4.3561 -0.1835 N.2 1 noname -0.2883 30 C21 1.6219 -6.5719 -0.5140 C.3 1 noname -0.0043 31 C22 3.9520 1.2988 -0.2830 C.3 1 noname 0.0599 32 C23 4.3890 0.6031 2.0712 C.3 1 noname 0.0599 33 C24 1.7583 -7.2998 0.8705 C.3 1 noname -0.0195 34 C25 0.4368 -6.9758 -1.4674 C.3 1 noname -0.0195 35 O2 4.9087 1.0874 0.7998 O.3 1 noname -0.3786 36 C26 0.8843 -8.5484 0.9798 C.3 1 noname 0.0004 37 C27 -0.8087 -7.3925 -0.6386 C.3 1 noname 0.0004 38 N9 -0.5161 -8.4197 0.4193 N.3 1 noname -0.2988 39 C28 -1.5774 -8.4416 1.4695 C.3 1 noname 0.0234 40 C29 -1.7114 -9.6699 2.2999 C.2 1 noname -0.0487 41 C30 -2.5968 -9.5904 3.4410 C.2 1 noname -0.0531 42 C31 -0.9527 -10.8637 2.0502 C.2 1 noname -0.0531 43 C32 -2.6711 -10.6949 4.3488 C.2 1 noname -0.0595 44 C33 -1.0030 -11.9666 2.9525 C.2 1 noname -0.0595 45 C34 -1.8516 -11.8536 4.0908 C.2 1 noname -0.0613 46 H1 10.7732 -4.8336 2.1988 H 1 noname 0.1384 47 H2 12.8604 -6.1607 1.8930 H 1 noname 0.1326 48 H3 12.3680 -7.5630 -0.6677 H 1 noname 0.0470 49 H4 8.4011 -7.1307 0.8769 H 1 noname 0.0639 50 H5 9.4105 -2.8871 1.5260 H 1 noname 0.0639 51 H6 14.5556 -7.8799 -0.7573 H 1 noname 0.0295 52 H7 14.6761 -7.1959 0.9982 H 1 noname 0.0295 53 H8 10.9987 -8.7073 1.2167 H 1 noname 0.0295 54 H9 11.9404 -9.7336 -0.0578 H 1 noname 0.0295 55 H10 6.0115 -6.5000 0.4369 H 1 noname 0.0630 56 H11 7.0311 -2.2631 1.0544 H 1 noname 0.0630 57 H12 15.0473 -9.8796 -0.1208 H 1 noname 0.0431 58 H13 15.7902 -8.9955 1.3728 H 1 noname 0.0431 59 H14 12.6193 -9.2022 2.8257 H 1 noname 0.0431 60 H15 12.1699 -10.8304 1.9823 H 1 noname 0.0431 61 H16 14.8899 -11.3555 3.1697 H 1 noname 0.0394 62 H17 15.7613 -9.8256 2.9083 H 1 noname 0.0394 63 H18 14.1995 -9.8256 3.7622 H 1 noname 0.0394 64 H19 3.6497 -0.5448 -1.3700 H 1 noname 0.0459 65 H20 2.0934 0.2675 -0.6753 H 1 noname 0.0459 66 H21 2.2915 0.0630 2.1276 H 1 noname 0.0459 67 H22 3.5085 -1.3208 2.5377 H 1 noname 0.0459 68 H23 0.3667 -2.2229 0.1401 H 1 noname 0.0865 69 H24 2.4965 -6.7954 -1.1250 H 1 noname 0.0528 70 H25 4.5574 1.5129 -1.1639 H 1 noname 0.0580 71 H26 3.2530 2.0460 0.0926 H 1 noname 0.0580 72 H27 3.9634 1.4888 2.5429 H 1 noname 0.0580 73 H28 5.2357 0.0940 2.5317 H 1 noname 0.0580 74 H29 2.7860 -7.6576 0.9324 H 1 noname 0.0299 75 H30 1.3752 -6.6098 1.6223 H 1 noname 0.0299 76 H31 0.1534 -6.0775 -2.0159 H 1 noname 0.0299 77 H32 0.7570 -7.8663 -2.0082 H 1 noname 0.0299 78 H33 1.3720 -9.3030 0.3627 H 1 noname 0.0431 79 H34 0.7511 -8.7208 2.0478 H 1 noname 0.0431 80 H35 -1.1291 -6.5041 -0.0944 H 1 noname 0.0431 81 H36 -1.4918 -7.8826 -1.3325 H 1 noname 0.0431 82 H37 -1.2948 -7.6580 2.1725 H 1 noname 0.0481 83 H38 -2.5173 -8.3698 0.9222 H 1 noname 0.0481 84 H39 -3.2047 -8.7028 3.6158 H 1 noname 0.0626 85 H40 -0.3275 -10.9338 1.1601 H 1 noname 0.0626 86 H41 -3.3338 -10.6546 5.2132 H 1 noname 0.0622 87 H42 -0.4125 -12.8660 2.7779 H 1 noname 0.0622 88 H43 -1.8748 -12.6873 4.7926 H 1 noname 0.0622 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 7 2 7 5 8 1 8 6 9 1 9 6 10 1 10 7 11 1 11 8 12 2 12 9 13 1 13 10 14 1 14 11 15 2 15 12 15 1 16 13 16 1 17 14 16 1 18 15 17 1 19 16 18 1 20 17 19 2 21 17 20 1 22 19 21 1 23 20 22 2 24 21 23 1 25 21 24 2 26 22 25 1 27 22 24 1 28 23 26 1 29 23 27 1 30 24 28 1 31 25 29 1 32 25 30 1 33 26 31 1 34 27 32 1 35 28 29 2 36 30 33 1 37 30 34 1 38 31 35 1 39 32 35 1 40 33 36 1 41 34 37 1 42 36 38 1 43 37 38 1 44 38 39 1 45 39 40 1 46 40 41 2 47 40 42 1 48 41 43 1 49 42 44 2 50 43 45 2 51 44 45 1 52 3 46 1 53 4 47 1 54 6 48 1 55 7 49 1 56 8 50 1 57 9 51 1 58 9 52 1 59 10 53 1 60 10 54 1 61 11 55 1 62 12 56 1 63 13 57 1 64 13 58 1 65 14 59 1 66 14 60 1 67 18 61 1 68 18 62 1 69 18 63 1 70 26 64 1 71 26 65 1 72 27 66 1 73 27 67 1 74 28 68 1 75 30 69 1 76 31 70 1 77 31 71 1 78 32 72 1 79 32 73 1 80 33 74 1 81 33 75 1 82 34 76 1 83 34 77 1 84 36 78 1 85 36 79 1 86 37 80 1 87 37 81 1 88 39 82 1 89 39 83 1 90 41 84 1 91 42 85 1 92 43 86 1 93 44 87 1 94 45 88 1 @SUBSTRUCTURE 1 noname 1