@MOLECULE 50092787 56 59 1 SMALL USER_CHARGES @ATOM 1 O1 3.8019 -4.0886 5.2374 O.2 1 noname -0.2677 2 C1 3.2471 -3.3122 4.4299 C.2 1 noname 0.1483 3 N1 2.5530 -3.7701 3.2587 N.3 1 noname -0.0940 4 C2 3.2488 -1.7826 4.6048 C.3 1 noname 0.0760 5 C3 1.5981 -3.0414 2.5548 C.2 1 noname 0.0578 6 C4 2.9463 -5.0791 2.9556 C.3 1 noname 0.0127 7 N2 2.2240 -1.1224 3.8448 N.3 1 noname -0.0862 8 N3 0.7771 -3.5119 1.5638 N.2 1 noname -0.2079 9 C5 1.4193 -1.6765 2.8988 C.2 1 noname 0.0752 10 C6 3.9480 -5.1269 1.7952 C.3 1 noname -0.0364 11 C7 -0.1973 -2.7903 0.9168 C.2 1 noname 0.0187 12 N4 0.4545 -0.9373 2.2873 N.2 1 noname -0.2382 13 C8 4.0342 -6.5630 1.2461 C.3 1 noname -0.0358 14 C9 -1.0024 -3.4232 -0.1010 C.2 1 noname 0.0065 15 C10 -0.3624 -1.4334 1.3200 C.2 1 noname 0.0313 16 C11 5.3637 -6.7091 0.4401 C.3 1 noname -0.0266 17 C12 2.7132 -6.9836 0.5126 C.3 1 noname -0.0266 18 C13 -1.2342 -4.8364 -0.0641 C.2 1 noname 0.0259 19 C14 -1.6059 -2.6990 -1.1926 C.2 1 noname -0.0113 20 C15 5.2410 -7.5160 -0.8831 C.3 1 noname 0.0469 21 C16 2.7929 -6.8528 -1.0254 C.3 1 noname 0.0469 22 N5 -2.0165 -5.4160 -1.0385 N.2 1 noname -0.2322 23 C17 -2.4124 -3.3031 -2.1979 C.2 1 noname -0.0041 24 O2 3.9876 -7.4219 -1.6298 O.3 1 noname -0.3812 25 C18 -2.5955 -4.7046 -2.0688 C.2 1 noname 0.0243 26 C19 -3.4158 -5.4098 -3.0493 C.3 1 noname 0.1010 27 O3 -4.5097 -6.0319 -2.3914 O.3 1 noname -0.3840 28 C20 -2.5699 -6.4746 -3.7505 C.3 1 noname -0.0306 29 C21 -3.9426 -4.4138 -4.0843 C.3 1 noname -0.0306 30 H1 2.9963 -1.5760 5.6448 H 1 noname 0.0529 31 H2 4.1842 -1.4106 4.1868 H 1 noname 0.0529 32 H3 3.4582 -5.4253 3.8534 H 1 noname 0.0440 33 H4 2.0304 -5.5702 2.6268 H 1 noname 0.0440 34 H5 2.0459 -0.1396 3.9952 H 1 noname 0.1303 35 H6 3.5336 -4.5090 0.9986 H 1 noname 0.0283 36 H7 4.9254 -4.8907 2.2157 H 1 noname 0.0283 37 H8 4.0984 -7.2808 2.0639 H 1 noname 0.0305 38 H9 -1.1148 -0.7738 0.8876 H 1 noname 0.0863 39 H10 5.6397 -5.6981 0.1408 H 1 noname 0.0293 40 H11 6.0314 -7.2908 1.0757 H 1 noname 0.0293 41 H12 2.5815 -8.0474 0.7104 H 1 noname 0.0293 42 H13 1.9505 -6.2720 0.8287 H 1 noname 0.0293 43 H14 -0.8121 -5.4757 0.7113 H 1 noname 0.0846 44 H15 -1.4415 -1.6238 -1.2625 H 1 noname 0.0630 45 H16 5.9788 -7.0948 -1.5659 H 1 noname 0.0566 46 H17 5.2950 -8.5683 -0.6039 H 1 noname 0.0566 47 H18 1.9743 -7.4453 -1.4340 H 1 noname 0.0566 48 H19 2.8584 -5.7876 -1.2473 H 1 noname 0.0566 49 H20 -2.8594 -2.7315 -3.0113 H 1 noname 0.0643 50 H21 -4.3917 -5.9649 -1.4411 H 1 noname 0.2113 51 H22 -2.0761 -7.0962 -3.0037 H 1 noname 0.0263 52 H23 -3.2124 -7.0966 -4.3737 H 1 noname 0.0263 53 H24 -1.8187 -5.9894 -4.3737 H 1 noname 0.0263 54 H25 -4.3928 -3.5627 -3.5733 H 1 noname 0.0263 55 H26 -3.1185 -4.0684 -4.7085 H 1 noname 0.0263 56 H27 -4.6919 -4.9007 -4.7085 H 1 noname 0.0263 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 5 8 2 8 5 9 1 9 6 10 1 10 7 9 1 11 8 11 1 12 9 12 2 13 10 13 1 14 11 14 1 15 11 15 2 16 12 15 1 17 13 16 1 18 13 17 1 19 14 18 2 20 14 19 1 21 16 20 1 22 17 21 1 23 18 22 1 24 19 23 2 25 20 24 1 26 21 24 1 27 22 25 2 28 23 25 1 29 25 26 1 30 26 27 1 31 26 28 1 32 26 29 1 33 4 30 1 34 4 31 1 35 6 32 1 36 6 33 1 37 7 34 1 38 10 35 1 39 10 36 1 40 13 37 1 41 15 38 1 42 16 39 1 43 16 40 1 44 17 41 1 45 17 42 1 46 18 43 1 47 19 44 1 48 20 45 1 49 20 46 1 50 21 47 1 51 21 48 1 52 23 49 1 53 27 50 1 54 28 51 1 55 28 52 1 56 28 53 1 57 29 54 1 58 29 55 1 59 29 56 1 @SUBSTRUCTURE 1 noname 1