@MOLECULE 76969106 100 105 1 SMALL USER_CHARGES @ATOM 1 N1 -2.1213 1.1103 -0.3222 N.3 1 noname -0.3155 2 C1 1.0781 2.1565 -1.3514 C.3 1 noname -0.0250 3 C2 -2.4164 3.5426 1.7091 C.3 1 noname -0.0250 4 C3 -0.1701 1.3671 -2.0070 C.3 1 noname -0.0163 5 C4 -3.3925 2.2471 1.5779 C.3 1 noname -0.0163 6 C5 2.4353 1.3096 -1.1786 C.3 1 noname 0.0197 7 C6 -3.1049 4.9446 2.0816 C.3 1 noname 0.0197 8 C7 -0.0603 -0.1835 -1.8421 C.3 1 noname -0.0463 9 C8 -4.8889 2.5695 1.8751 C.3 1 noname -0.0463 10 C9 2.1008 -0.0939 -0.5375 C.3 1 noname -0.0434 11 C10 -4.4068 5.0148 1.1846 C.3 1 noname -0.0434 12 C11 -1.5842 1.8323 -1.5062 C.3 1 noname 0.0009 13 C12 -3.4223 1.6031 0.1525 C.3 1 noname 0.0009 14 C13 1.3689 3.5966 -1.9019 C.3 1 noname -0.0449 15 C14 -1.0349 3.3665 2.4444 C.3 1 noname -0.0449 16 C15 0.6437 -0.6145 -0.5386 C.3 1 noname -0.0519 17 C16 -5.4925 3.8931 1.3223 C.3 1 noname -0.0519 18 C17 3.4973 2.0942 -0.4021 C.2 1 noname -0.0645 19 C18 -2.1406 6.1022 1.8172 C.2 1 noname -0.0645 20 C19 -0.2662 1.4706 -3.5486 C.3 1 noname -0.0581 21 C20 -3.1832 1.1083 2.6060 C.3 1 noname -0.0581 22 C21 3.0975 0.9288 -2.5410 C.3 1 noname -0.0552 23 C22 2.4367 4.3672 -1.0923 C.3 1 noname 0.0065 24 C23 -3.4928 5.0640 3.6044 C.3 1 noname -0.0552 25 C24 -0.0768 4.5744 2.2154 C.3 1 noname 0.0065 26 C25 3.4718 3.5479 -0.4137 C.2 1 noname -0.0578 27 C26 -0.7192 5.8784 1.9003 C.2 1 noname -0.0578 28 C27 4.5680 1.4491 0.3300 C.2 1 noname -0.0633 29 C28 -2.6244 7.4298 1.4990 C.2 1 noname -0.0633 30 C29 4.4534 4.3276 0.2618 C.2 1 noname -0.0670 31 C30 0.2141 6.9362 1.6537 C.2 1 noname -0.0670 32 C31 5.4848 3.6472 0.9680 C.2 1 noname -0.0628 33 C32 -0.2893 8.2411 1.3407 C.2 1 noname -0.0628 34 C33 5.5426 2.2290 1.0056 C.2 1 noname -0.0713 35 C34 -1.6951 8.4917 1.2641 C.2 1 noname -0.0713 36 C35 6.5042 4.4232 1.6682 C.3 1 noname 0.0086 37 C36 0.6489 9.3327 1.0960 C.3 1 noname 0.0086 38 C37 6.0445 4.6926 3.1024 C.3 1 noname -0.0587 39 C38 6.7198 5.7533 0.9434 C.3 1 noname -0.0587 40 C39 0.9943 9.3841 -0.3936 C.3 1 noname -0.0587 41 C40 1.9248 9.1002 1.9076 C.3 1 noname -0.0587 42 H1 0.7536 2.3577 -0.3216 H 1 noname 0.0318 43 H2 -2.0445 3.6848 0.6860 H 1 noname 0.0318 44 H3 -1.0565 -0.6243 -1.8799 H 1 noname 0.0273 45 H4 0.5666 -0.5361 -2.6612 H 1 noname 0.0273 46 H5 -5.5101 1.7294 1.5648 H 1 noname 0.0273 47 H6 -4.9308 2.6847 2.9582 H 1 noname 0.0273 48 H7 2.5007 -0.1352 0.4756 H 1 noname 0.0275 49 H8 2.6907 -0.7997 -1.1224 H 1 noname 0.0275 50 H9 -4.8764 5.9915 1.3017 H 1 noname 0.0275 51 H10 -4.0330 4.9334 0.1639 H 1 noname 0.0275 52 H11 -2.2994 1.7679 -2.3262 H 1 noname 0.0433 53 H12 -1.5470 2.8985 -1.2829 H 1 noname 0.0433 54 H13 -4.1470 0.7891 0.1366 H 1 noname 0.0433 55 H14 -3.7087 2.4018 -0.5318 H 1 noname 0.0433 56 H15 0.4432 4.1717 -1.9220 H 1 noname 0.0273 57 H16 1.7265 3.4677 -2.9234 H 1 noname 0.0273 58 H17 -1.2061 3.2360 3.5129 H 1 noname 0.0273 59 H18 -0.5552 2.4410 2.1260 H 1 noname 0.0273 60 H19 0.1095 -0.2009 0.3168 H 1 noname 0.0267 61 H20 0.6694 -1.7003 -0.4464 H 1 noname 0.0267 62 H21 -6.2864 4.2354 1.9861 H 1 noname 0.0267 63 H22 -5.9119 3.7323 0.3291 H 1 noname 0.0267 64 H23 -1.1338 0.9101 -3.8969 H 1 noname 0.0236 65 H24 -0.3698 2.5166 -3.8368 H 1 noname 0.0236 66 H25 0.6372 1.0578 -3.9975 H 1 noname 0.0236 67 H26 -3.8948 0.3063 2.4098 H 1 noname 0.0236 68 H27 -3.3398 1.4948 3.6131 H 1 noname 0.0236 69 H28 -2.1675 0.7223 2.5188 H 1 noname 0.0236 70 H29 -1.4420 1.1533 0.4401 H 1 noname 0.1222 71 H30 4.0080 0.3591 -2.3558 H 1 noname 0.0239 72 H31 2.4037 0.3250 -3.1260 H 1 noname 0.0239 73 H32 3.3427 1.8367 -3.0921 H 1 noname 0.0239 74 H33 1.9451 5.0095 -0.3616 H 1 noname 0.0316 75 H34 2.9307 5.1038 -1.7259 H 1 noname 0.0316 76 H35 -3.9531 6.0350 3.7870 H 1 noname 0.0239 77 H36 -4.1975 4.2735 3.8629 H 1 noname 0.0239 78 H37 -2.5963 4.9660 4.2165 H 1 noname 0.0239 79 H38 0.5750 4.6904 3.0814 H 1 noname 0.0316 80 H39 0.5902 4.3677 1.3785 H 1 noname 0.0316 81 H40 4.6217 0.4310 0.3601 H 1 noname 0.0625 82 H41 -3.6272 7.6075 1.4425 H 1 noname 0.0625 83 H42 4.4183 5.3468 0.2400 H 1 noname 0.0628 84 H43 1.2184 6.7641 1.6999 H 1 noname 0.0628 85 H44 6.2908 1.7669 1.5224 H 1 noname 0.0625 86 H45 -2.0351 9.4274 1.0421 H 1 noname 0.0625 87 H46 7.4392 3.8631 1.6854 H 1 noname 0.0346 88 H47 0.1942 10.2767 1.3963 H 1 noname 0.0346 89 H48 7.4809 6.3327 1.4661 H 1 noname 0.0236 90 H49 5.7849 6.3134 0.9262 H 1 noname 0.0236 91 H50 7.0473 5.5614 -0.0783 H 1 noname 0.0236 92 H51 6.8056 5.2720 3.6251 H 1 noname 0.0236 93 H52 5.1096 5.2527 3.0852 H 1 noname 0.0236 94 H53 5.8909 3.7450 3.6187 H 1 noname 0.0236 95 H54 2.6252 9.9152 1.7249 H 1 noname 0.0236 96 H55 1.6788 9.0636 2.9689 H 1 noname 0.0236 97 H56 2.3795 8.1562 1.6073 H 1 noname 0.0236 98 H57 1.6946 10.1991 -0.5763 H 1 noname 0.0236 99 H58 0.0852 9.5497 -0.9719 H 1 noname 0.0236 100 H59 1.4489 8.4401 -0.6940 H 1 noname 0.0236 @BOND 1 1 12 1 2 1 13 1 3 1 70 1 4 2 4 1 5 2 6 1 6 2 14 1 7 2 42 1 8 3 5 1 9 3 7 1 10 3 15 1 11 3 43 1 12 4 8 1 13 4 12 1 14 4 20 1 15 5 9 1 16 5 13 1 17 5 21 1 18 6 10 1 19 6 18 1 20 6 22 1 21 7 11 1 22 7 19 1 23 7 24 1 24 8 16 1 25 8 44 1 26 8 45 1 27 9 17 1 28 9 46 1 29 9 47 1 30 10 16 1 31 10 48 1 32 10 49 1 33 11 17 1 34 11 50 1 35 11 51 1 36 12 52 1 37 12 53 1 38 13 54 1 39 13 55 1 40 14 23 1 41 14 56 1 42 14 57 1 43 15 25 1 44 15 58 1 45 15 59 1 46 16 60 1 47 16 61 1 48 17 62 1 49 17 63 1 50 18 26 2 51 18 28 1 52 19 27 2 53 19 29 1 54 20 64 1 55 20 65 1 56 20 66 1 57 21 67 1 58 21 68 1 59 21 69 1 60 22 71 1 61 22 72 1 62 22 73 1 63 23 26 1 64 23 74 1 65 23 75 1 66 24 76 1 67 24 77 1 68 24 78 1 69 25 27 1 70 25 79 1 71 25 80 1 72 26 30 1 73 27 31 1 74 28 34 2 75 28 81 1 76 29 35 2 77 29 82 1 78 30 32 2 79 30 83 1 80 31 33 2 81 31 84 1 82 32 34 1 83 32 36 1 84 33 35 1 85 33 37 1 86 34 85 1 87 35 86 1 88 36 38 1 89 36 39 1 90 36 87 1 91 37 40 1 92 37 41 1 93 37 88 1 94 38 92 1 95 38 93 1 96 38 94 1 97 39 89 1 98 39 90 1 99 39 91 1 100 40 98 1 101 40 99 1 102 40 100 1 103 41 95 1 104 41 96 1 105 41 97 1 @SUBSTRUCTURE 1 noname 1