@MOLECULE 127485 53 58 1 SMALL USER_CHARGES @ATOM 1 O1 6.7158 0.0116 1.6572 O.2 1 noname -0.2509 2 C1 5.4933 0.2716 1.6750 C.2 1 noname 0.1315 3 N1 4.8756 1.1289 0.8167 N.3 1 noname -0.0966 4 N2 4.6137 -0.2597 2.5463 N.3 1 noname -0.1028 5 C2 3.5709 1.1352 1.1603 C.2 1 noname 0.0661 6 C3 5.4558 1.8780 -0.2779 C.3 1 noname 0.0260 7 C4 3.4290 0.2883 2.2625 C.2 1 noname 0.0538 8 C5 4.8886 -1.2051 3.5557 C.3 1 noname 0.0008 9 C6 2.4430 1.7917 0.6187 C.2 1 noname 0.0542 10 C7 5.7106 3.3877 0.0796 C.3 1 noname -0.0237 11 C8 6.5598 1.1343 -1.1058 C.3 1 noname -0.0237 12 C9 2.1984 0.1198 2.9222 C.2 1 noname 0.0381 13 N3 2.4427 2.5324 -0.5264 N.2 1 noname -0.2174 14 C10 1.2073 1.6171 1.3168 C.2 1 noname 0.0271 15 C11 7.0408 3.9746 -0.4766 C.3 1 noname -0.0006 16 C12 7.9712 1.5464 -0.6106 C.3 1 noname -0.0006 17 N4 1.1396 0.8185 2.4180 N.2 1 noname -0.2298 18 C13 1.3059 3.1247 -1.0378 C.2 1 noname 0.0259 19 C14 0.0244 2.2344 0.8590 C.2 1 noname 0.0048 20 N5 8.2010 3.0243 -0.5026 N.3 1 noname -0.3061 21 C15 1.3663 3.8518 -2.2663 C.2 1 noname -0.0180 22 C16 0.0755 2.9896 -0.3204 C.2 1 noname -0.0024 23 C17 9.1531 3.4458 -1.5290 C.3 1 noname -0.0133 24 C18 2.5689 4.5165 -2.6446 C.2 1 noname 0.0264 25 C19 0.2545 3.8829 -3.1774 C.2 1 noname 0.0070 26 N6 2.6201 5.2356 -3.8126 N.2 1 noname -0.2340 27 C20 0.4017 4.5281 -4.4041 C.2 1 noname 0.0193 28 C21 1.5445 5.2620 -4.6465 C.2 1 noname 0.0893 29 C22 -0.4028 4.5884 -5.5215 C.2 1 noname 0.0302 30 N7 1.3871 5.8170 -5.8450 N.3 1 noname 0.0152 31 N8 0.2699 5.3820 -6.3741 N.2 1 noname -0.3000 32 H1 4.6055 1.8595 -0.9595 H 1 noname 0.0477 33 H2 4.7784 -2.2111 3.1510 H 1 noname 0.0404 34 H3 5.9087 -1.0674 3.9143 H 1 noname 0.0404 35 H4 4.1913 -1.0674 4.3820 H 1 noname 0.0404 36 H5 4.9172 3.9482 -0.4146 H 1 noname 0.0296 37 H6 5.8089 3.4237 1.1646 H 1 noname 0.0296 38 H7 6.4547 0.0715 -0.8877 H 1 noname 0.0296 39 H8 6.4771 1.4907 -2.1326 H 1 noname 0.0296 40 H9 2.0703 -0.5270 3.7901 H 1 noname 0.0857 41 H10 6.8541 4.2138 -1.5235 H 1 noname 0.0431 42 H11 7.3407 4.7602 0.2169 H 1 noname 0.0431 43 H12 8.0564 1.1745 0.4104 H 1 noname 0.0431 44 H13 8.6724 1.2090 -1.3738 H 1 noname 0.0431 45 H14 -0.9122 2.1297 1.4067 H 1 noname 0.0646 46 H15 -0.8360 3.4689 -0.6774 H 1 noname 0.0646 47 H16 10.0494 3.8425 -1.0522 H 1 noname 0.0394 48 H17 9.4200 2.5907 -2.1500 H 1 noname 0.0394 49 H18 8.6996 4.2183 -2.1500 H 1 noname 0.0394 50 H19 3.4672 4.4742 -2.0287 H 1 noname 0.0847 51 H20 -0.7013 3.4168 -2.9379 H 1 noname 0.0638 52 H21 -1.3668 4.1099 -5.6943 H 1 noname 0.0863 53 H22 2.0196 6.4693 -6.2861 H 1 noname 0.1771 @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 4 8 1 8 5 9 1 9 5 7 2 10 6 10 1 11 6 11 1 12 7 12 1 13 9 13 2 14 9 14 1 15 10 15 1 16 11 16 1 17 12 17 2 18 13 18 1 19 14 19 2 20 14 17 1 21 15 20 1 22 16 20 1 23 18 21 1 24 18 22 2 25 19 22 1 26 20 23 1 27 21 24 2 28 21 25 1 29 24 26 1 30 25 27 2 31 26 28 2 32 27 29 1 33 27 28 1 34 28 30 1 35 29 31 2 36 30 31 1 37 6 32 1 38 8 33 1 39 8 34 1 40 8 35 1 41 10 36 1 42 10 37 1 43 11 38 1 44 11 39 1 45 12 40 1 46 15 41 1 47 15 42 1 48 16 43 1 49 16 44 1 50 19 45 1 51 22 46 1 52 23 47 1 53 23 48 1 54 23 49 1 55 24 50 1 56 25 51 1 57 29 52 1 58 30 53 1 @SUBSTRUCTURE 1 noname 1