@MOLECULE 71586937 69 68 1 SMALL USER_CHARGES @ATOM 1 N1 6.8350 -6.9611 0.1731 N.3 1 noname 0.0000 2 C1 6.1461 -5.8673 -0.5100 C.3 1 noname 0.0000 3 C2 5.4929 -4.9501 0.5258 C.3 1 noname 0.0000 4 C3 7.4592 -7.8375 -0.8166 C.3 1 noname 0.0000 5 C4 4.7720 -3.8054 -0.1892 C.3 1 noname 0.0000 6 C5 7.8632 -6.4132 1.0563 C.3 1 noname 0.0000 7 C6 5.8714 -7.7261 0.9628 C.3 1 noname 0.0000 8 C7 4.1188 -2.8882 0.8466 C.3 1 noname 0.0000 9 C8 3.3979 -1.7436 0.1317 C.3 1 noname 0.0000 10 C9 6.3831 -8.4108 -1.7409 C.3 1 noname 0.0000 11 C10 2.7447 -0.8263 1.1675 C.3 1 noname 0.0000 12 C11 2.0238 0.3183 0.4526 C.3 1 noname 0.0000 13 C12 1.3706 1.2355 1.4884 C.3 1 noname 0.0000 14 C13 0.6557 4.3368 5.0674 C.3 1 noname 0.0000 15 C14 1.2942 5.5983 5.6522 C.3 1 noname 0.0000 16 C15 0.6746 4.4171 3.5396 C.3 1 noname 0.0000 17 C16 1.2753 5.5181 7.1800 C.3 1 noname 0.0000 18 C17 0.6968 2.3053 0.8202 C.2 1 noname 0.0000 19 C18 0.0362 3.1556 2.9547 C.3 1 noname 0.0000 20 C19 1.9137 6.7795 7.7648 C.3 1 noname 0.0000 21 C20 0.0538 3.2306 1.5268 C.2 1 noname 0.0000 22 C21 1.8949 6.6993 9.2926 C.3 1 noname 0.0000 23 C22 2.5333 7.9608 9.8775 C.3 1 noname 0.0000 24 H1 5.3795 -6.2757 -1.1685 H 1 noname 0.0000 25 H2 6.8645 -5.2969 -1.0988 H 1 noname 0.0000 26 H3 4.7745 -5.5205 1.1145 H 1 noname 0.0000 27 H4 6.2595 -4.5416 1.1842 H 1 noname 0.0000 28 H5 7.9727 -8.6530 -0.3073 H 1 noname 0.0000 29 H6 8.1776 -7.2671 -1.4054 H 1 noname 0.0000 30 H7 4.0054 -4.2139 -0.8476 H 1 noname 0.0000 31 H8 5.4904 -3.2350 -0.7779 H 1 noname 0.0000 32 H9 6.3849 -8.5416 1.4721 H 1 noname 0.0000 33 H10 5.1048 -8.1345 0.3043 H 1 noname 0.0000 34 H11 5.4060 -7.0727 1.7007 H 1 noname 0.0000 35 H12 8.3768 -7.2287 1.5656 H 1 noname 0.0000 36 H13 7.3979 -5.7598 1.7942 H 1 noname 0.0000 37 H14 8.5816 -5.8428 0.4676 H 1 noname 0.0000 38 H15 3.4004 -3.4586 1.4354 H 1 noname 0.0000 39 H16 4.8854 -2.4798 1.5051 H 1 noname 0.0000 40 H17 2.6313 -2.1520 -0.5268 H 1 noname 0.0000 41 H18 4.1163 -1.1732 -0.4570 H 1 noname 0.0000 42 H19 6.8485 -9.0643 -2.4788 H 1 noname 0.0000 43 H20 5.6647 -8.9812 -1.1522 H 1 noname 0.0000 44 H21 5.8695 -7.5954 -2.2502 H 1 noname 0.0000 45 H22 2.0263 -1.3967 1.7563 H 1 noname 0.0000 46 H23 3.5113 -0.4179 1.8260 H 1 noname 0.0000 47 H24 1.2572 -0.0901 -0.2059 H 1 noname 0.0000 48 H25 2.7422 0.8887 -0.1362 H 1 noname 0.0000 49 H26 0.6522 0.6651 2.0771 H 1 noname 0.0000 50 H27 2.1372 1.6440 2.1468 H 1 noname 0.0000 51 H28 -0.3745 4.2567 5.4143 H 1 noname 0.0000 52 H29 1.2177 3.4612 5.3922 H 1 noname 0.0000 53 H30 0.7322 6.4740 5.3274 H 1 noname 0.0000 54 H31 2.3244 5.6784 5.3053 H 1 noname 0.0000 55 H32 0.1127 5.2927 3.2148 H 1 noname 0.0000 56 H33 1.7048 4.4972 3.1926 H 1 noname 0.0000 57 H34 0.2451 5.4379 7.5269 H 1 noname 0.0000 58 H35 1.8372 4.6424 7.5048 H 1 noname 0.0000 59 H36 0.7090 2.3572 -0.1684 H 1 noname 0.0000 60 H37 -0.9940 3.0755 3.3017 H 1 noname 0.0000 61 H38 0.5981 2.2799 3.2795 H 1 noname 0.0000 62 H39 1.3518 7.6552 7.4400 H 1 noname 0.0000 63 H40 2.9439 6.8597 7.4179 H 1 noname 0.0000 64 H41 -0.4127 3.9712 1.0642 H 1 noname 0.0000 65 H42 0.8647 6.6192 9.6396 H 1 noname 0.0000 66 H43 2.4568 5.8236 9.6174 H 1 noname 0.0000 67 H44 2.5199 7.9036 10.9659 H 1 noname 0.0000 68 H45 1.9713 8.8364 9.5527 H 1 noname 0.0000 69 H46 3.5635 8.0409 9.5305 H 1 noname 0.0000 @BOND 1 1 2 1 2 1 4 1 3 1 6 1 4 1 7 1 5 2 3 1 6 2 24 1 7 2 25 1 8 3 5 1 9 3 26 1 10 3 27 1 11 4 10 1 12 4 28 1 13 4 29 1 14 5 8 1 15 5 30 1 16 5 31 1 17 6 35 1 18 6 36 1 19 6 37 1 20 7 32 1 21 7 33 1 22 7 34 1 23 8 9 1 24 8 38 1 25 8 39 1 26 9 11 1 27 9 40 1 28 9 41 1 29 10 42 1 30 10 43 1 31 10 44 1 32 11 12 1 33 11 45 1 34 11 46 1 35 12 13 1 36 12 47 1 37 12 48 1 38 13 18 1 39 13 49 1 40 13 50 1 41 14 15 1 42 14 16 1 43 14 51 1 44 14 52 1 45 15 17 1 46 15 53 1 47 15 54 1 48 16 19 1 49 16 55 1 50 16 56 1 51 17 20 1 52 17 57 1 53 17 58 1 54 18 21 2 55 18 59 1 56 19 21 1 57 19 60 1 58 19 61 1 59 20 22 1 60 20 62 1 61 20 63 1 62 21 64 1 63 22 23 1 64 22 65 1 65 22 66 1 66 23 67 1 67 23 68 1 68 23 69 1 @SUBSTRUCTURE 1 noname 1