@MOLECULE 125387 50 52 1 SMALL USER_CHARGES @ATOM 1 O1 4.0981 -6.4869 0.1498 O.3 1 noname -0.2487 2 C1 3.8440 -5.1850 0.4009 C.2 1 noname 0.0326 3 C2 3.0024 -7.0563 -0.5513 C.3 1 noname 0.0440 4 N1 4.2302 -4.2294 -0.5216 N.2 1 noname -0.2277 5 C3 3.1883 -4.8264 1.6021 C.2 1 noname 0.0028 6 C4 4.0111 -2.8680 -0.3493 C.2 1 noname 0.0077 7 C5 2.9707 -3.4229 1.7640 C.2 1 noname -0.0265 8 C6 3.3496 -2.4139 0.8456 C.2 1 noname -0.0101 9 N2 3.1161 -1.0778 1.0506 N.3 1 noname 0.0131 10 C7 2.5923 -0.0650 1.8762 C.2 1 noname 0.0633 11 N3 2.8633 1.0687 1.1435 N.2 1 noname -0.2456 12 C8 1.9148 0.1043 3.1544 C.2 1 noname 0.0130 13 C9 2.5488 2.3460 1.5158 C.2 1 noname 0.0173 14 C10 1.4941 -0.8373 4.1412 C.2 1 noname 0.0827 15 C11 1.5954 1.4596 3.5220 C.2 1 noname 0.0030 16 C12 1.8942 2.5840 2.7370 C.2 1 noname -0.0295 17 N4 0.8552 -0.4398 5.3027 N.2 1 noname -0.2172 18 N5 1.7118 -2.1666 3.9654 N.2 1 noname -0.2386 19 C13 1.5427 3.9341 3.1675 C.3 1 noname 0.0222 20 C14 0.4519 -1.3300 6.2462 C.2 1 noname 0.0964 21 C15 1.3133 -3.0757 4.9033 C.2 1 noname 0.0686 22 N6 0.2056 4.2683 2.6800 N.3 1 noname -0.3103 23 N7 0.6884 -2.6395 6.0305 N.2 1 noname -0.2274 24 N8 -0.1647 -0.9173 7.3620 N.3 1 noname -0.0771 25 C16 1.5551 -4.5009 4.6986 C.3 1 noname 0.0696 26 C17 -0.1464 5.6203 3.1110 C.3 1 noname 0.0188 27 C18 -1.5458 5.9701 2.6009 C.3 1 noname 0.0557 28 O2 -1.8877 7.2832 3.0195 O.3 1 noname -0.3949 29 H1 2.2719 -7.4360 0.1630 H 1 noname 0.0535 30 H2 2.5367 -6.2954 -1.1775 H 1 noname 0.0535 31 H3 3.3576 -7.8747 -1.1775 H 1 noname 0.0535 32 H4 2.8777 -5.5672 2.3389 H 1 noname 0.0667 33 H5 4.3469 -2.1798 -1.1250 H 1 noname 0.0857 34 H6 2.4687 -3.0910 2.6729 H 1 noname 0.0641 35 H7 3.5031 -0.6468 0.2232 H 1 noname 0.1358 36 H8 2.8166 3.1643 0.8473 H 1 noname 0.0843 37 H9 1.0879 1.6490 4.4678 H 1 noname 0.0635 38 H10 1.4850 3.9119 4.2557 H 1 noname 0.0479 39 H11 2.2374 4.6126 2.6723 H 1 noname 0.0479 40 H12 -0.3839 3.6595 2.1305 H 1 noname 0.1226 41 H13 0.3684 -0.7617 8.2056 H 1 noname 0.1273 42 H14 -1.1627 -0.7617 7.3594 H 1 noname 0.1273 43 H15 1.6394 -4.9977 5.6652 H 1 noname 0.0312 44 H16 0.7258 -4.9335 4.1389 H 1 noname 0.0312 45 H17 2.4807 -4.6357 4.1389 H 1 noname 0.0312 46 H18 -0.1923 5.5859 4.1995 H 1 noname 0.0451 47 H19 0.5601 6.2867 2.6161 H 1 noname 0.0451 48 H20 -1.5075 6.0127 1.5124 H 1 noname 0.0576 49 H21 -2.2599 5.3120 3.0958 H 1 noname 0.0576 50 H22 -1.8975 7.3209 3.9787 H 1 noname 0.2100 @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 1 24 20 23 2 25 20 24 1 26 21 25 1 27 21 23 1 28 22 26 1 29 26 27 1 30 27 28 1 31 3 29 1 32 3 30 1 33 3 31 1 34 5 32 1 35 6 33 1 36 7 34 1 37 9 35 1 38 13 36 1 39 15 37 1 40 19 38 1 41 19 39 1 42 22 40 1 43 24 41 1 44 24 42 1 45 25 43 1 46 25 44 1 47 25 45 1 48 26 46 1 49 26 47 1 50 27 48 1 51 27 49 1 52 28 50 1 @SUBSTRUCTURE 1 noname 1