@MOLECULE 125385 57 60 1 SMALL USER_CHARGES @ATOM 1 O1 3.8680 5.8272 -7.1320 O.3 1 noname -0.3783 2 C1 2.8997 6.9080 -7.2828 C.3 1 noname 0.0621 3 C2 3.5137 4.5777 -6.4664 C.3 1 noname 0.0595 4 C3 1.6754 6.8760 -6.3495 C.3 1 noname 0.0307 5 C4 2.0117 4.2474 -6.5507 C.3 1 noname 0.0225 6 N1 1.2179 5.4418 -6.0755 N.3 1 noname -0.2917 7 C5 2.1004 7.8515 -5.2111 C.3 1 noname -0.0473 8 C6 0.5782 5.2437 -4.7555 C.3 1 noname 0.0254 9 C7 -0.1954 4.0286 -4.6370 C.2 1 noname -0.0294 10 C8 0.2576 3.0090 -3.7861 C.2 1 noname 0.0174 11 C9 -1.3905 3.9087 -5.3538 C.2 1 noname 0.0031 12 N2 -0.4885 1.8841 -3.6791 N.2 1 noname -0.2456 13 C10 -2.1586 2.7331 -5.3065 C.2 1 noname 0.0130 14 C11 -1.6385 1.7214 -4.4143 C.2 1 noname 0.0633 15 C12 -3.2837 2.5828 -6.1800 C.2 1 noname 0.0827 16 N3 -2.0630 0.4495 -4.4433 N.3 1 noname 0.0131 17 N4 -3.9981 1.4170 -6.1686 N.2 1 noname -0.2172 18 N5 -3.6760 3.6004 -7.0272 N.2 1 noname -0.2386 19 C13 -1.5470 -0.4320 -5.3492 C.2 1 noname -0.0101 20 C14 -5.1226 1.2797 -6.9163 C.2 1 noname 0.0964 21 C15 -4.8025 3.4853 -7.7803 C.2 1 noname 0.0686 22 C16 -2.0492 -1.7643 -5.3221 C.2 1 noname 0.0077 23 C17 -0.5471 -0.1224 -6.3334 C.2 1 noname -0.0265 24 N6 -5.5175 2.3257 -7.6970 N.2 1 noname -0.2274 25 N7 -5.8290 0.1414 -6.8880 N.3 1 noname -0.0771 26 C18 -5.2351 4.5722 -8.6539 C.3 1 noname 0.0696 27 N8 -1.5473 -2.6620 -6.2333 N.2 1 noname -0.2277 28 C19 -0.0421 -1.0559 -7.2633 C.2 1 noname 0.0028 29 C20 -0.5873 -2.3629 -7.1774 C.2 1 noname 0.0326 30 O2 -0.1628 -3.3221 -8.0272 O.3 1 noname -0.2487 31 C21 0.9462 -4.0020 -7.4577 C.3 1 noname 0.0440 32 H1 3.4606 7.8052 -7.0210 H 1 noname 0.0582 33 H2 2.5160 6.7811 -8.2951 H 1 noname 0.0582 34 H3 4.0413 3.8035 -7.0234 H 1 noname 0.0579 35 H4 3.7440 4.7450 -5.4142 H 1 noname 0.0579 36 H5 0.7157 7.2198 -6.7354 H 1 noname 0.0488 37 H6 1.7697 4.1134 -7.6050 H 1 noname 0.0454 38 H7 1.8180 3.4435 -5.8406 H 1 noname 0.0454 39 H8 2.4244 7.2776 -4.3429 H 1 noname 0.0247 40 H9 2.9208 8.4797 -5.5582 H 1 noname 0.0247 41 H10 1.2532 8.4797 -4.9358 H 1 noname 0.0247 42 H11 1.3917 5.1356 -4.0381 H 1 noname 0.0481 43 H12 -0.1428 6.0535 -4.6440 H 1 noname 0.0481 44 H13 1.1813 3.0900 -3.2132 H 1 noname 0.0843 45 H14 -1.7299 4.7478 -5.9611 H 1 noname 0.0635 46 H15 -2.7699 0.1562 -3.7842 H 1 noname 0.1358 47 H16 -2.8086 -2.0930 -4.6125 H 1 noname 0.0857 48 H17 -0.1441 0.8894 -6.3776 H 1 noname 0.0641 49 H18 -6.8384 0.1736 -6.8773 H 1 noname 0.1273 50 H19 -5.3520 -0.7488 -6.8773 H 1 noname 0.1273 51 H20 -5.5701 5.4140 -8.0479 H 1 noname 0.0312 52 H21 -4.4021 4.8862 -9.2830 H 1 noname 0.0312 53 H22 -6.0559 4.2279 -9.2830 H 1 noname 0.0312 54 H23 0.7169 -0.7859 -7.9975 H 1 noname 0.0667 55 H24 0.8786 -3.9605 -6.3706 H 1 noname 0.0535 56 H25 0.9405 -5.0424 -7.7827 H 1 noname 0.0535 57 H26 1.8708 -3.5249 -7.7827 H 1 noname 0.0535 @BOND 1 1 2 1 2 1 3 1 3 4 2 1 4 3 5 1 5 4 6 1 6 4 7 1 7 5 6 1 8 6 8 1 9 8 9 1 10 9 10 2 11 9 11 1 12 10 12 1 13 11 13 2 14 12 14 2 15 13 15 1 16 13 14 1 17 14 16 1 18 15 17 2 19 15 18 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 2 31 27 29 2 32 28 29 1 33 29 30 1 34 30 31 1 35 2 32 1 36 2 33 1 37 3 34 1 38 3 35 1 39 4 36 1 40 5 37 1 41 5 38 1 42 7 39 1 43 7 40 1 44 7 41 1 45 8 42 1 46 8 43 1 47 10 44 1 48 11 45 1 49 16 46 1 50 22 47 1 51 23 48 1 52 25 49 1 53 25 50 1 54 26 51 1 55 26 52 1 56 26 53 1 57 28 54 1 58 31 55 1 59 31 56 1 60 31 57 1 @SUBSTRUCTURE 1 noname 1