@MOLECULE 70680267 87 92 1 SMALL USER_CHARGES @ATOM 1 O1 1.3438 1.0581 0.6681 O.3 1 noname -0.3590 2 N1 5.1858 1.1679 3.7581 N.3 1 noname -0.3059 3 N2 -6.7655 2.5254 -8.0933 N.3 1 noname -0.3060 4 C1 -1.8153 -0.1469 -1.2204 C.3 1 noname -0.0233 5 C2 -0.7496 0.8371 -0.6231 C.3 1 noname -0.0025 6 C3 0.2619 0.1484 0.3375 C.3 1 noname 0.0942 7 C4 -2.5673 0.8783 -2.1393 C.3 1 noname -0.0330 8 C5 -1.5075 2.1141 -0.1999 C.3 1 noname -0.0465 9 C6 -1.0558 -1.2631 -2.0149 C.3 1 noname -0.0433 10 C7 -2.6422 2.1808 -1.2398 C.3 1 noname -0.0492 11 C8 -0.2687 -0.1924 1.7558 C.3 1 noname -0.0165 12 C9 2.1014 0.3382 1.6630 C.3 1 noname 0.0957 13 C10 0.8387 -1.0591 -0.3439 C.2 1 noname -0.0419 14 C11 0.1508 -1.9149 -1.2961 C.3 1 noname -0.0283 15 C12 0.9770 -0.0807 2.6411 C.3 1 noname -0.0164 16 C13 -3.9275 0.4024 -2.7881 C.3 1 noname -0.0409 17 C14 -2.7828 -0.8837 -0.2210 C.3 1 noname -0.0590 18 C15 2.7438 -0.8420 1.0084 C.2 1 noname -0.0463 19 C16 3.1410 1.2277 2.4000 C.3 1 noname -0.0036 20 C17 2.0662 -1.4784 0.0176 C.2 1 noname -0.0423 21 C18 -4.5513 1.5543 -3.5580 C.3 1 noname -0.0501 22 C19 4.0853 0.3474 3.2591 C.3 1 noname 0.0155 23 C20 -3.7710 -0.8314 -3.7436 C.3 1 noname -0.0622 24 C21 3.9097 -1.3746 1.3858 C.2 1 noname -0.0585 25 C22 4.7146 -0.8424 2.4741 C.3 1 noname -0.0185 26 C23 -5.9375 1.4362 -4.1844 C.3 1 noname -0.0498 27 C24 -6.2074 2.6339 -5.1249 C.3 1 noname -0.0364 28 C25 -7.6545 2.4014 -5.6736 C.3 1 noname -0.0285 29 C26 -5.0900 2.8788 -6.2209 C.3 1 noname -0.0373 30 C27 4.6508 2.2557 4.5755 C.3 1 noname -0.0133 31 C28 6.0799 0.3432 4.5691 C.3 1 noname -0.0133 32 C29 -7.8693 2.8480 -7.1540 C.3 1 noname 0.0007 33 C30 -5.4032 2.2127 -7.5974 C.3 1 noname -0.0018 34 C31 -8.6627 3.1182 -4.7733 C.3 1 noname -0.0610 35 C32 -7.2008 1.4777 -9.0154 C.3 1 noname -0.0133 36 H1 -0.1022 1.1986 -1.4410 H 1 noname 0.0341 37 H2 -1.8933 1.1688 -2.9647 H 1 noname 0.0311 38 H3 -1.9329 1.9717 0.7935 H 1 noname 0.0271 39 H4 -0.8810 3.0059 -0.1822 H 1 noname 0.0271 40 H5 -1.7607 -2.0377 -2.3168 H 1 noname 0.0275 41 H6 -0.6356 -0.7614 -2.8866 H 1 noname 0.0275 42 H7 -3.6036 2.2134 -0.7270 H 1 noname 0.0270 43 H8 -2.5396 3.0480 -1.8921 H 1 noname 0.0270 44 H9 -0.9992 0.5572 2.0602 H 1 noname 0.0300 45 H10 -0.7026 -1.1923 1.7471 H 1 noname 0.0300 46 H11 -0.1738 -2.8274 -0.7960 H 1 noname 0.0314 47 H12 0.8692 -2.3009 -2.0193 H 1 noname 0.0314 48 H13 0.8275 0.7055 3.3811 H 1 noname 0.0301 49 H14 1.2494 -1.0236 3.1154 H 1 noname 0.0301 50 H15 -4.6545 0.1477 -2.0115 H 1 noname 0.0303 51 H16 -3.4610 -1.5281 -0.7804 H 1 noname 0.0236 52 H17 -3.3598 -0.1459 0.3366 H 1 noname 0.0236 53 H18 -2.1976 -1.4872 0.4728 H 1 noname 0.0236 54 H19 2.6209 1.9375 3.0433 H 1 noname 0.0316 55 H20 3.7502 1.7182 1.6408 H 1 noname 0.0316 56 H21 2.4768 -2.2540 -0.4406 H 1 noname 0.0627 57 H22 -4.5001 2.4626 -2.9576 H 1 noname 0.0269 58 H23 -3.8644 1.7907 -4.3706 H 1 noname 0.0269 59 H24 3.5359 -0.0296 4.1268 H 1 noname 0.0471 60 H25 -4.7453 -1.1011 -4.1513 H 1 noname 0.0233 61 H26 -3.3651 -1.6746 -3.1846 H 1 noname 0.0233 62 H27 -3.0940 -0.5762 -4.5587 H 1 noname 0.0233 63 H28 4.2421 -2.1710 0.9007 H 1 noname 0.0580 64 H29 4.9630 -1.6450 3.1685 H 1 noname 0.0326 65 H30 5.6605 -0.5411 2.0239 H 1 noname 0.0326 66 H31 -6.6913 1.4152 -3.3973 H 1 noname 0.0269 67 H32 -5.9539 0.5165 -4.7691 H 1 noname 0.0269 68 H33 -6.2664 3.5338 -4.4903 H 1 noname 0.0306 69 H34 -7.8098 1.3226 -5.6608 H 1 noname 0.0316 70 H35 -4.9462 3.9502 -6.3600 H 1 noname 0.0282 71 H36 -4.1280 2.5240 -5.8510 H 1 noname 0.0282 72 H37 6.9011 0.9556 4.9415 H 1 noname 0.0394 73 H38 5.5264 -0.0732 5.4108 H 1 noname 0.0394 74 H39 6.4787 -0.4678 3.9597 H 1 noname 0.0394 75 H40 5.4720 2.8680 4.9479 H 1 noname 0.0394 76 H41 3.9842 2.8706 3.9709 H 1 noname 0.0394 77 H42 4.0974 1.8393 5.4172 H 1 noname 0.0394 78 H43 -8.8012 2.4252 -7.5294 H 1 noname 0.0433 79 H44 -7.8954 3.9362 -7.0969 H 1 noname 0.0433 80 H45 -5.2863 1.1323 -7.5132 H 1 noname 0.0430 81 H46 -4.6595 2.4747 -8.3499 H 1 noname 0.0430 82 H47 -9.6706 2.9562 -5.1555 H 1 noname 0.0234 83 H48 -8.5904 2.7228 -3.7601 H 1 noname 0.0234 84 H49 -8.4453 4.1863 -4.7628 H 1 noname 0.0234 85 H50 -6.3906 1.2410 -9.7050 H 1 noname 0.0394 86 H51 -8.0669 1.8260 -9.5783 H 1 noname 0.0394 87 H52 -7.4696 0.5852 -8.4505 H 1 noname 0.0394 @BOND 1 6 1 1 2 1 12 1 3 22 2 1 4 2 30 1 5 2 31 1 6 3 32 1 7 3 33 1 8 3 35 1 9 4 5 1 10 4 7 1 11 4 9 1 12 4 17 1 13 5 6 1 14 5 8 1 15 5 36 1 16 6 11 1 17 6 13 1 18 7 10 1 19 7 16 1 20 7 37 1 21 8 10 1 22 8 38 1 23 8 39 1 24 9 14 1 25 9 40 1 26 9 41 1 27 10 42 1 28 10 43 1 29 11 15 1 30 11 44 1 31 11 45 1 32 12 15 1 33 12 18 1 34 12 19 1 35 13 14 1 36 13 20 2 37 14 46 1 38 14 47 1 39 15 48 1 40 15 49 1 41 16 21 1 42 16 23 1 43 16 50 1 44 17 51 1 45 17 52 1 46 17 53 1 47 18 20 1 48 18 24 2 49 19 22 1 50 19 54 1 51 19 55 1 52 20 56 1 53 21 26 1 54 21 57 1 55 21 58 1 56 22 25 1 57 22 59 1 58 23 60 1 59 23 61 1 60 23 62 1 61 24 25 1 62 24 63 1 63 25 64 1 64 25 65 1 65 26 27 1 66 26 66 1 67 26 67 1 68 27 28 1 69 27 29 1 70 27 68 1 71 28 32 1 72 28 34 1 73 28 69 1 74 29 33 1 75 29 70 1 76 29 71 1 77 30 75 1 78 30 76 1 79 30 77 1 80 31 72 1 81 31 73 1 82 31 74 1 83 32 78 1 84 32 79 1 85 33 80 1 86 33 81 1 87 34 82 1 88 34 83 1 89 34 84 1 90 35 85 1 91 35 86 1 92 35 87 1 @SUBSTRUCTURE 1 noname 1