@MOLECULE 125405 51 54 1 SMALL USER_CHARGES @ATOM 1 O1 3.1846 -5.9900 3.9354 O.3 1 noname -0.2487 2 C1 3.2995 -4.8153 3.2802 C.2 1 noname 0.0326 3 C2 1.8819 -6.0970 4.4904 C.3 1 noname 0.0440 4 N1 2.9682 -4.7558 1.9384 N.2 1 noname -0.2277 5 C3 3.7580 -3.6698 3.9858 C.2 1 noname 0.0028 6 C4 3.0153 -3.5942 1.1919 C.2 1 noname 0.0077 7 C5 3.8159 -2.4607 3.2514 C.2 1 noname -0.0265 8 C6 3.4177 -2.3939 1.8786 C.2 1 noname -0.0101 9 N2 3.3369 -1.2488 1.1395 N.3 1 noname 0.0126 10 C7 3.2486 0.1151 1.2757 C.2 1 noname 0.0610 11 N3 3.6426 0.6088 0.0656 N.2 1 noname -0.2451 12 C8 2.8938 1.0148 2.3453 C.2 1 noname 0.0136 13 C9 3.8723 1.9281 -0.1628 C.2 1 noname 0.0189 14 C10 2.3398 0.6962 3.6213 C.2 1 noname 0.0828 15 C11 3.1858 2.3843 2.0850 C.2 1 noname 0.0048 16 C12 3.7204 2.8937 0.8685 C.2 1 noname -0.0247 17 N4 2.5365 1.5620 4.6866 N.2 1 noname -0.2171 18 N5 1.6315 -0.4644 3.8151 N.2 1 noname -0.2385 19 C13 4.1116 4.2519 0.7257 C.2 1 noname -0.0404 20 C14 2.0470 1.2544 5.9211 C.2 1 noname 0.0964 21 C15 1.1730 -0.7946 5.0543 C.2 1 noname 0.0687 22 C16 3.4577 5.2345 1.4091 C.2 1 noname -0.0555 23 C17 5.2888 4.6357 -0.0957 C.3 1 noname -0.0149 24 N6 1.3862 0.0687 6.0866 N.2 1 noname -0.2273 25 N7 2.2100 2.0963 6.9508 N.3 1 noname -0.0771 26 C18 0.4650 -2.0526 5.2729 C.3 1 noname 0.0696 27 C19 3.8880 6.6294 1.4812 C.3 1 noname 0.0141 28 C20 6.1649 5.6704 0.6680 C.3 1 noname -0.0005 29 N8 5.3788 6.7640 1.3366 N.3 1 noname -0.3129 30 H1 1.9489 -6.0915 5.5783 H 1 noname 0.0535 31 H2 1.2756 -5.2539 4.1594 H 1 noname 0.0535 32 H3 1.4213 -7.0279 4.1594 H 1 noname 0.0535 33 H4 4.0498 -3.7160 5.0350 H 1 noname 0.0667 34 H5 2.7531 -3.6228 0.1342 H 1 noname 0.0857 35 H6 4.1747 -1.5622 3.7534 H 1 noname 0.0641 36 H7 3.3453 -1.4938 0.1597 H 1 noname 0.1358 37 H8 4.1775 2.2110 -1.1703 H 1 noname 0.0846 38 H9 2.9839 3.1007 2.8814 H 1 noname 0.0638 39 H10 2.5563 4.8918 1.9172 H 1 noname 0.0592 40 H11 5.8805 3.7273 -0.2086 H 1 noname 0.0329 41 H12 4.8855 5.1364 -0.9760 H 1 noname 0.0329 42 H13 3.1354 2.4135 7.2022 H 1 noname 0.1273 43 H14 1.4075 2.4135 7.4757 H 1 noname 0.1273 44 H15 0.3643 -2.2316 6.3433 H 1 noname 0.0312 45 H16 -0.5245 -1.9962 4.8192 H 1 noname 0.0312 46 H17 1.0267 -2.8692 4.8192 H 1 noname 0.0312 47 H18 3.4423 7.1214 0.6167 H 1 noname 0.0472 48 H19 3.6380 6.9644 2.4879 H 1 noname 0.0472 49 H20 6.6453 5.1271 1.4817 H 1 noname 0.0431 50 H21 6.7721 6.1751 -0.0835 H 1 noname 0.0431 51 H22 5.8501 7.5856 1.6872 H 1 noname 0.1225 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 4 6 1 6 5 7 2 7 6 8 2 8 7 8 1 9 8 9 1 10 9 10 1 11 10 11 2 12 10 12 1 13 11 13 1 14 12 14 1 15 12 15 2 16 13 16 2 17 14 17 2 18 14 18 1 19 15 16 1 20 16 19 1 21 17 20 1 22 18 21 2 23 19 22 2 24 19 23 1 25 20 24 2 26 20 25 1 27 21 26 1 28 21 24 1 29 22 27 1 30 23 28 1 31 27 29 1 32 28 29 1 33 3 30 1 34 3 31 1 35 3 32 1 36 5 33 1 37 6 34 1 38 7 35 1 39 9 36 1 40 13 37 1 41 15 38 1 42 22 39 1 43 23 40 1 44 23 41 1 45 25 42 1 46 25 43 1 47 26 44 1 48 26 45 1 49 26 46 1 50 27 47 1 51 27 48 1 52 28 49 1 53 28 50 1 54 29 51 1 @SUBSTRUCTURE 1 noname 1