@MOLECULE 178316 66 70 1 SMALL USER_CHARGES @ATOM 1 O1 6.8525 0.9887 -3.7743 O.2 1 noname -0.2883 2 C1 6.2865 2.0907 -3.9411 C.2 1 noname 0.0383 3 N1 6.8147 3.1294 -4.8549 N.3 1 noname -0.0608 4 C2 5.0459 2.4568 -3.2463 C.2 1 noname 0.0415 5 C3 6.0302 3.1738 -6.1082 C.3 1 noname 0.0353 6 C4 7.9156 3.9627 -4.5693 C.3 1 noname 0.0034 7 C5 3.8853 3.0526 -3.8268 C.2 1 noname 0.1074 8 C6 5.0472 2.1068 -1.8888 C.2 1 noname 0.0737 9 C7 4.7118 3.9624 -5.9144 C.3 1 noname 0.0843 10 C8 7.4256 5.2353 -3.8755 C.3 1 noname -0.0519 11 O2 3.7192 3.1855 -5.1988 O.3 1 noname -0.2253 12 N2 2.8448 3.4025 -2.9915 N.2 1 noname -0.2075 13 N3 3.9669 2.4402 -1.1589 N.2 1 noname -0.2362 14 C9 6.1248 1.4400 -1.3177 C.2 1 noname -0.0365 15 C10 4.1545 4.3677 -7.2805 C.3 1 noname -0.0342 16 C11 5.0418 5.1760 -5.0431 C.3 1 noname -0.0342 17 C12 2.8762 3.1148 -1.6456 C.2 1 noname 0.1039 18 C13 6.0993 1.1052 0.0311 C.2 1 noname -0.0058 19 C14 7.2280 1.1079 -2.0954 C.2 1 noname -0.0166 20 N4 1.8643 3.4714 -0.7761 N.3 1 noname -0.0527 21 C15 7.1769 0.4384 0.6023 C.2 1 noname -0.0040 22 C16 8.3056 0.4411 -1.5243 C.2 1 noname -0.0176 23 C17 1.1372 4.7394 -0.9458 C.3 1 noname 0.0325 24 C18 1.5764 2.5274 0.3121 C.3 1 noname 0.0325 25 C19 8.2800 0.1063 -0.1754 C.2 1 noname 0.0261 26 C20 7.1500 0.0868 2.0190 C.3 1 noname 0.0708 27 C21 0.4505 5.2002 0.3959 C.3 1 noname 0.0713 28 C22 0.8951 3.2319 1.5285 C.3 1 noname 0.0713 29 O3 9.3266 -0.5413 0.3793 O.3 1 noname -0.2732 30 O4 8.2384 0.7123 2.6827 O.3 1 noname -0.3914 31 O5 1.2082 4.6474 1.5016 O.3 1 noname -0.3721 32 C23 -0.9333 4.5551 0.6144 C.3 1 noname -0.0229 33 C24 -0.6320 3.2383 1.3631 C.3 1 noname -0.0229 34 C25 9.1269 -1.9431 0.2715 C.3 1 noname 0.0423 35 H1 6.6406 3.7343 -6.8162 H 1 noname 0.0465 36 H2 5.7595 2.1397 -6.3212 H 1 noname 0.0465 37 H3 8.5252 3.4025 -3.8604 H 1 noname 0.0433 38 H4 8.3260 4.2414 -5.5399 H 1 noname 0.0433 39 H5 7.4767 5.1026 -2.7948 H 1 noname 0.0243 40 H6 8.0560 6.0748 -4.1687 H 1 noname 0.0243 41 H7 6.3949 5.4351 -4.1687 H 1 noname 0.0243 42 H8 3.9194 3.4730 -7.8569 H 1 noname 0.0260 43 H9 3.2496 4.9594 -7.1426 H 1 noname 0.0260 44 H10 4.8977 4.9594 -7.8150 H 1 noname 0.0260 45 H11 4.9666 4.8995 -3.9915 H 1 noname 0.0260 46 H12 6.0557 5.5131 -5.2586 H 1 noname 0.0260 47 H13 4.3381 5.9801 -5.2586 H 1 noname 0.0260 48 H14 5.2342 1.3657 0.6410 H 1 noname 0.0634 49 H15 7.2480 1.3704 -3.1531 H 1 noname 0.0630 50 H16 9.1707 0.1807 -2.1342 H 1 noname 0.0650 51 H17 1.9036 5.4743 -1.1919 H 1 noname 0.0462 52 H18 0.3450 4.5178 -1.6610 H 1 noname 0.0462 53 H19 0.8538 1.8254 -0.1040 H 1 noname 0.0462 54 H20 2.5513 2.1722 0.6459 H 1 noname 0.0462 55 H21 6.2438 0.5199 2.4426 H 1 noname 0.0615 56 H22 7.3252 -0.9867 2.0891 H 1 noname 0.0615 57 H23 0.4108 6.2894 0.4074 H 1 noname 0.0616 58 H24 1.2430 2.7631 2.4490 H 1 noname 0.0616 59 H25 8.1169 0.6425 3.6324 H 1 noname 0.2105 60 H26 -1.4992 5.1998 1.2870 H 1 noname 0.0294 61 H27 -1.3394 4.2978 -0.3638 H 1 noname 0.0294 62 H28 -0.8984 2.4105 0.7060 H 1 noname 0.0294 63 H29 -1.0736 3.3091 2.3571 H 1 noname 0.0294 64 H30 9.0648 -2.3790 1.2686 H 1 noname 0.0535 65 H31 8.2002 -2.1376 -0.2685 H 1 noname 0.0535 66 H32 9.9623 -2.3887 -0.2685 H 1 noname 0.0535 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 4 8 1 8 5 9 1 9 6 10 1 10 7 11 1 11 7 12 1 12 8 13 2 13 8 14 1 14 9 15 1 15 9 16 1 16 9 11 1 17 12 17 2 18 13 17 1 19 14 18 2 20 14 19 1 21 17 20 1 22 18 21 1 23 19 22 2 24 20 23 1 25 20 24 1 26 21 25 2 27 21 26 1 28 22 25 1 29 23 27 1 30 24 28 1 31 25 29 1 32 26 30 1 33 27 31 1 34 27 32 1 35 28 33 1 36 28 31 1 37 29 34 1 38 32 33 1 39 5 35 1 40 5 36 1 41 6 37 1 42 6 38 1 43 10 39 1 44 10 40 1 45 10 41 1 46 15 42 1 47 15 43 1 48 15 44 1 49 16 45 1 50 16 46 1 51 16 47 1 52 18 48 1 53 19 49 1 54 22 50 1 55 23 51 1 56 23 52 1 57 24 53 1 58 24 54 1 59 26 55 1 60 26 56 1 61 27 57 1 62 28 58 1 63 30 59 1 64 32 60 1 65 32 61 1 66 33 62 1 67 33 63 1 68 34 64 1 69 34 65 1 70 34 66 1 @SUBSTRUCTURE 1 noname 1