@MOLECULE 125287 60 64 1 SMALL USER_CHARGES @ATOM 1 S1 3.8152 -1.5492 -2.1824 S 1 noname -0.0613 2 O1 3.4580 -0.1416 -2.8298 O.2 1 noname -0.1932 3 O2 5.2293 -2.0370 -2.7214 O.2 1 noname -0.1932 4 N1 3.8771 -1.3927 -0.4586 N.3 1 noname 0.0110 5 C1 2.5544 -2.7531 -2.6306 C.3 1 noname 0.0604 6 C2 2.6988 -0.5980 0.0132 C.3 1 noname 0.0294 7 C3 4.1687 -2.7309 0.1551 C.3 1 noname 0.0294 8 C4 2.4660 -0.6861 1.5559 C.3 1 noname 0.0174 9 C5 3.5059 -2.9677 1.5493 C.3 1 noname 0.0174 10 N2 3.2808 -1.6892 2.2261 N.3 1 noname -0.1284 11 C6 3.8974 -1.3798 3.4381 C.2 1 noname -0.0178 12 C7 5.3111 -1.4737 3.5036 C.2 1 noname -0.0024 13 C8 3.2191 -0.9473 4.6292 C.2 1 noname -0.0188 14 N3 5.9615 -1.1999 4.6515 N.2 1 noname -0.2520 15 C9 3.8982 -0.6789 5.8597 C.2 1 noname 0.0006 16 C10 5.3309 -0.8418 5.8124 C.2 1 noname 0.0207 17 C11 3.1877 -0.2492 7.0454 C.2 1 noname 0.0643 18 N4 6.1533 -0.6953 6.8985 N.3 1 noname 0.0061 19 N5 2.1271 0.6278 6.9326 N.2 1 noname -0.2499 20 C12 3.5610 -0.5715 8.3850 C.2 1 noname 0.0375 21 C13 7.1735 -1.5188 7.2871 C.2 1 noname -0.0102 22 C14 1.5231 1.2883 7.9737 C.2 1 noname 0.0551 23 N6 4.4042 -1.4506 8.9426 N.2 1 noname -0.2203 24 C15 2.9883 0.1659 9.4247 C.2 1 noname 0.1149 25 C16 7.9374 -1.2119 8.4571 C.2 1 noname 0.0075 26 C17 7.4818 -2.7225 6.5687 C.2 1 noname -0.0267 27 N7 2.0006 1.0755 9.2310 N.2 1 noname -0.2290 28 C18 0.4012 2.1927 7.7395 C.3 1 noname 0.0663 29 C19 4.4059 -1.1937 10.2683 C.2 1 noname -0.0476 30 N8 3.5562 -0.1955 10.5783 N.3 1 noname 0.0020 31 N9 8.9508 -2.0842 8.8287 N.2 1 noname -0.2277 32 C20 8.5287 -3.6076 6.9555 C.2 1 noname 0.0027 33 C21 9.2484 -3.2370 8.1181 C.2 1 noname 0.0324 34 O3 10.2535 -4.0298 8.5468 O.3 1 noname -0.2487 35 C22 11.4710 -3.6191 7.9421 C.3 1 noname 0.0440 36 H1 2.1148 -3.1728 -1.7258 H 1 noname 0.0440 37 H2 1.7778 -2.2640 -3.2188 H 1 noname 0.0440 38 H3 3.0070 -3.5514 -3.2188 H 1 noname 0.0440 39 H4 2.9494 0.4397 -0.2074 H 1 noname 0.0458 40 H5 1.8345 -1.0626 -0.4614 H 1 noname 0.0458 41 H6 3.7208 -3.4544 -0.5260 H 1 noname 0.0458 42 H7 5.2459 -2.7334 0.3216 H 1 noname 0.0458 43 H8 2.7954 0.2605 1.9844 H 1 noname 0.0448 44 H9 1.4411 -1.0252 1.7065 H 1 noname 0.0448 45 H10 2.5135 -3.3850 1.3786 H 1 noname 0.0448 46 H11 4.2228 -3.5037 2.1712 H 1 noname 0.0448 47 H12 5.9163 -1.7654 2.6453 H 1 noname 0.0857 48 H13 2.1374 -0.8167 4.5977 H 1 noname 0.0648 49 H14 5.9882 0.1137 7.4802 H 1 noname 0.1358 50 H15 7.7493 -0.3229 9.0591 H 1 noname 0.0857 51 H16 6.8929 -2.9766 5.6874 H 1 noname 0.0641 52 H17 -0.0064 2.5213 8.6955 H 1 noname 0.0312 53 H18 0.7447 3.0589 7.1740 H 1 noname 0.0312 54 H19 -0.3724 1.6732 7.1740 H 1 noname 0.0312 55 H20 5.0172 -1.7257 10.9973 H 1 noname 0.1013 56 H21 3.3805 0.2013 11.4904 H 1 noname 0.1552 57 H22 8.7646 -4.5129 6.3961 H 1 noname 0.0667 58 H23 12.1971 -3.3742 8.7173 H 1 noname 0.0535 59 H24 11.8596 -4.4273 7.3225 H 1 noname 0.0535 60 H25 11.2907 -2.7407 7.3225 H 1 noname 0.0535 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 4 7 1 7 6 8 1 8 7 9 1 9 8 10 1 10 9 10 1 11 10 11 1 12 11 12 2 13 11 13 1 14 12 14 1 15 13 15 2 16 14 16 2 17 15 17 1 18 15 16 1 19 16 18 1 20 17 19 2 21 17 20 1 22 18 21 1 23 19 22 1 24 20 23 1 25 20 24 2 26 21 25 2 27 21 26 1 28 22 27 2 29 22 28 1 30 23 29 2 31 24 30 1 32 24 27 1 33 25 31 1 34 26 32 2 35 29 30 1 36 31 33 2 37 32 33 1 38 33 34 1 39 34 35 1 40 5 36 1 41 5 37 1 42 5 38 1 43 6 39 1 44 6 40 1 45 7 41 1 46 7 42 1 47 8 43 1 48 8 44 1 49 9 45 1 50 9 46 1 51 12 47 1 52 13 48 1 53 18 49 1 54 25 50 1 55 26 51 1 56 28 52 1 57 28 53 1 58 28 54 1 59 29 55 1 60 30 56 1 61 32 57 1 62 35 58 1 63 35 59 1 64 35 60 1 @SUBSTRUCTURE 1 noname 1