@MOLECULE 115986 67 71 1 SMALL USER_CHARGES @ATOM 1 O1 2.3595 -0.4135 6.3833 O.2 1 noname -0.2946 2 C1 2.1707 0.2874 5.3657 C.2 1 noname 0.0159 3 N1 2.8543 1.6069 5.1910 N.3 1 noname -0.0660 4 C2 1.2685 -0.1505 4.2923 C.2 1 noname -0.0086 5 C3 3.4115 2.0669 6.4972 C.3 1 noname 0.0194 6 C4 2.1829 2.7161 4.4167 C.3 1 noname 0.0194 7 C5 1.7964 -0.6565 3.0638 C.2 1 noname -0.0069 8 C6 -0.1208 0.0462 4.5482 C.2 1 noname -0.0110 9 C7 2.3374 2.7857 7.3790 C.3 1 noname 0.0178 10 C8 1.1520 3.5448 5.2495 C.3 1 noname 0.0178 11 C9 0.8693 -0.9515 2.0252 C.2 1 noname -0.0240 12 C10 3.2303 -0.8625 2.8820 C.3 1 noname 0.0087 13 C11 -1.0253 -0.2536 3.4966 C.2 1 noname -0.0274 14 N2 1.5216 3.7570 6.6580 N.3 1 noname -0.0978 15 C12 -0.5406 -0.7539 2.2236 C.2 1 noname -0.0146 16 C13 1.0102 4.8271 7.3922 C.2 1 noname 0.0240 17 C14 -1.4972 -1.0507 1.1763 C.2 1 noname 0.0474 18 N3 0.5500 4.6301 8.6946 N.2 1 noname -0.2668 19 C15 0.9943 6.1697 6.8771 C.2 1 noname -0.0352 20 N4 -2.6427 -0.2873 1.2115 N.2 1 noname -0.2232 21 C16 -1.3707 -2.0596 0.1520 C.2 1 noname 0.0397 22 C17 0.0983 5.6085 9.5559 C.2 1 noname -0.0083 23 C18 0.5382 7.2107 7.7322 C.2 1 noname -0.0460 24 C19 -3.6943 -0.4350 0.3575 C.2 1 noname 0.0453 25 C20 -0.3661 -2.8962 -0.0684 C.1 1 noname -0.0102 26 C21 -2.4709 -2.1942 -0.7166 C.2 1 noname 0.0368 27 C22 0.1003 6.9409 9.0603 C.2 1 noname -0.0604 28 N5 -3.5747 -1.4047 -0.5941 N.2 1 noname -0.2318 29 C23 0.5295 -3.6712 -0.2984 C.1 1 noname -0.0269 30 C24 -2.4279 -3.2021 -1.7719 C.3 1 noname 0.0467 31 C25 1.5248 -4.5178 -0.5375 C.2 1 noname -0.0258 32 C26 -3.5816 -4.1889 -1.5820 C.3 1 noname -0.0597 33 C27 2.7558 -4.3932 0.1790 C.2 1 noname 0.0129 34 C28 1.3932 -5.5673 -1.5065 C.2 1 noname -0.0243 35 N6 3.7575 -5.3008 -0.1072 N.2 1 noname -0.2633 36 C29 2.4415 -6.4929 -1.7852 C.2 1 noname -0.0315 37 C30 3.6399 -6.3140 -1.0382 C.2 1 noname 0.0173 38 N7 4.6724 -7.1435 -1.2420 N.3 1 noname -0.1209 39 H1 3.6999 1.1569 7.0234 H 1 noname 0.0449 40 H2 4.1657 2.8113 6.2422 H 1 noname 0.0449 41 H3 2.9863 3.4027 4.1497 H 1 noname 0.0449 42 H4 1.6140 2.2127 3.6350 H 1 noname 0.0449 43 H5 -0.4779 0.4119 5.5109 H 1 noname 0.0631 44 H6 1.6280 2.0244 7.7034 H 1 noname 0.0448 45 H7 2.8753 3.3796 8.1179 H 1 noname 0.0448 46 H8 1.1333 4.5465 4.8200 H 1 noname 0.0448 47 H9 0.2371 2.9542 5.2951 H 1 noname 0.0448 48 H10 1.2408 -1.3305 1.0732 H 1 noname 0.0632 49 H11 3.7139 -0.9320 3.8564 H 1 noname 0.0280 50 H12 3.3972 -1.7856 2.3269 H 1 noname 0.0280 51 H13 3.6504 -0.0238 2.3269 H 1 noname 0.0280 52 H14 -2.0910 -0.0999 3.6663 H 1 noname 0.0629 53 H15 1.3206 6.3933 5.8614 H 1 noname 0.0656 54 H16 -0.2371 5.3466 10.5594 H 1 noname 0.0839 55 H17 0.5239 8.2359 7.3622 H 1 noname 0.0624 56 H18 -4.5844 0.1897 0.4316 H 1 noname 0.1061 57 H19 -0.2346 7.7574 9.7000 H 1 noname 0.0638 58 H20 -2.6029 -2.6667 -2.7051 H 1 noname 0.0329 59 H21 -1.4977 -3.7509 -1.6246 H 1 noname 0.0329 60 H22 -3.7586 -4.3403 -0.5171 H 1 noname 0.0234 61 H23 -4.4826 -3.7884 -2.0467 H 1 noname 0.0234 62 H24 -3.3256 -5.1411 -2.0467 H 1 noname 0.0234 63 H25 2.9274 -3.6212 0.9291 H 1 noname 0.0853 64 H26 0.4562 -5.6656 -2.0546 H 1 noname 0.0637 65 H27 2.3334 -7.2877 -2.5233 H 1 noname 0.0656 66 H28 4.5136 -8.1380 -1.3187 H 1 noname 0.1257 67 H29 5.6093 -6.7743 -1.3187 H 1 noname 0.1257 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 4 8 1 8 5 9 1 9 6 10 1 10 7 11 1 11 7 12 1 12 8 13 2 13 9 14 1 14 10 14 1 15 11 15 2 16 13 15 1 17 14 16 1 18 15 17 1 19 16 18 2 20 16 19 1 21 17 20 2 22 17 21 1 23 18 22 1 24 19 23 2 25 20 24 1 26 21 25 1 27 21 26 2 28 22 27 2 29 23 27 1 30 24 28 2 31 25 29 3 32 26 30 1 33 26 28 1 34 29 31 1 35 30 32 1 36 31 33 2 37 31 34 1 38 33 35 1 39 34 36 2 40 35 37 2 41 36 37 1 42 37 38 1 43 5 39 1 44 5 40 1 45 6 41 1 46 6 42 1 47 8 43 1 48 9 44 1 49 9 45 1 50 10 46 1 51 10 47 1 52 11 48 1 53 12 49 1 54 12 50 1 55 12 51 1 56 13 52 1 57 19 53 1 58 22 54 1 59 23 55 1 60 24 56 1 61 27 57 1 62 30 58 1 63 30 59 1 64 32 60 1 65 32 61 1 66 32 62 1 67 33 63 1 68 34 64 1 69 36 65 1 70 38 66 1 71 38 67 1 @SUBSTRUCTURE 1 noname 1