@MOLECULE 136721 52 57 1 SMALL USER_CHARGES @ATOM 1 O1 1.6018 0.1531 0.1083 O.3 1 noname -0.3546 2 C1 1.9848 1.4613 0.0981 C.2 1 noname 0.1318 3 C2 0.2502 0.1322 0.1540 C.2 1 noname 0.0272 4 N1 0.8997 2.2626 0.1399 N.2 1 noname -0.2007 5 N2 3.2538 1.8894 0.0531 N.3 1 noname -0.0643 6 C3 -0.1670 1.4622 0.1778 C.2 1 noname 0.0438 7 C4 -0.6502 -0.9727 0.1828 C.2 1 noname 0.0022 8 C5 -1.5318 1.8022 0.2297 C.2 1 noname 0.0109 9 C6 -2.0297 -0.6181 0.2364 C.2 1 noname -0.0264 10 C7 -2.5177 0.7552 0.2513 C.2 1 noname -0.0205 11 C8 -3.9475 1.1330 0.2570 C.2 1 noname -0.0269 12 C9 -4.9393 0.1053 0.2502 C.2 1 noname 0.0069 13 C10 -4.4293 2.5047 0.2449 C.2 1 noname -0.0360 14 C11 -6.3056 0.4472 0.2363 C.2 1 noname 0.0591 15 C12 -5.8074 2.8764 0.2357 C.2 1 noname -0.0091 16 N3 -7.2072 -0.5320 0.2331 N.2 1 noname -0.2421 17 C13 -6.7480 1.8089 0.2370 C.2 1 noname 0.0172 18 C14 -8.5471 -0.3051 0.2437 C.2 1 noname 0.0496 19 N4 -8.1128 2.0102 0.2352 N.2 1 noname -0.2344 20 N5 -9.2607 -1.4570 0.2598 N.3 1 noname -0.0889 21 C15 -9.0625 1.0187 0.2381 C.2 1 noname 0.0118 22 C16 -9.4140 -2.3431 1.3421 C.3 1 noname 0.0215 23 C17 -9.3620 -2.3646 -0.8113 C.3 1 noname 0.0215 24 C18 -9.1520 -3.4401 0.2792 C.3 1 noname 0.0361 25 N6 -10.1117 -4.5483 0.2239 N.3 1 noname -0.2951 26 C19 -9.7346 -5.5453 -0.7695 C.3 1 noname 0.0248 27 C20 -10.1117 -5.4237 1.3983 C.3 1 noname 0.0012 28 C21 -10.8390 -6.5761 -0.5574 C.3 1 noname 0.0680 29 C22 -11.0636 -6.5425 0.9654 C.3 1 noname -0.0129 30 O2 -10.3674 -7.8602 -0.9381 O.3 1 noname -0.3916 31 H1 4.0116 1.2219 0.0362 H 1 noname 0.1278 32 H2 3.4525 2.8795 0.0362 H 1 noname 0.1278 33 H3 -0.3103 -2.0082 0.1652 H 1 noname 0.0651 34 H4 -1.8189 2.8535 0.2527 H 1 noname 0.0652 35 H5 -2.7473 -1.4380 0.2676 H 1 noname 0.0630 36 H6 -4.6517 -0.9461 0.2556 H 1 noname 0.0652 37 H7 -3.7017 3.3164 0.2426 H 1 noname 0.0629 38 H8 -6.1244 3.9192 0.2280 H 1 noname 0.0646 39 H9 -10.1255 1.2598 0.2362 H 1 noname 0.0873 40 H10 -8.5908 -2.2382 2.0489 H 1 noname 0.0452 41 H11 -10.4434 -2.3432 1.7006 H 1 noname 0.0452 42 H12 -10.3731 -2.3727 -1.2186 H 1 noname 0.0452 43 H13 -8.5059 -2.2729 -1.4797 H 1 noname 0.0452 44 H14 -8.2782 -4.0897 0.3297 H 1 noname 0.0494 45 H15 -9.8454 -5.0964 -1.7566 H 1 noname 0.0457 46 H16 -8.7785 -5.9747 -0.4703 H 1 noname 0.0457 47 H17 -9.1077 -5.8344 1.5048 H 1 noname 0.0431 48 H18 -10.5651 -4.8721 2.2220 H 1 noname 0.0431 49 H19 -11.7290 -6.4314 -1.1698 H 1 noname 0.0614 50 H20 -10.7038 -7.4807 1.3880 H 1 noname 0.0306 51 H21 -12.0857 -6.2153 1.1563 H 1 noname 0.0306 52 H22 -10.1774 -8.3774 -0.1519 H 1 noname 0.2104 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 3 7 1 7 4 6 1 8 6 8 1 9 7 9 2 10 8 10 2 11 9 10 1 12 10 11 1 13 11 12 2 14 11 13 1 15 12 14 1 16 13 15 2 17 14 16 2 18 14 17 1 19 15 17 1 20 16 18 1 21 17 19 2 22 18 20 1 23 18 21 2 24 19 21 1 25 20 22 1 26 20 23 1 27 22 24 1 28 23 24 1 29 24 25 1 30 25 26 1 31 25 27 1 32 28 26 1 33 27 29 1 34 28 30 1 35 28 29 1 36 5 31 1 37 5 32 1 38 7 33 1 39 8 34 1 40 9 35 1 41 12 36 1 42 13 37 1 43 15 38 1 44 21 39 1 45 22 40 1 46 22 41 1 47 23 42 1 48 23 43 1 49 24 44 1 50 26 45 1 51 26 46 1 52 27 47 1 53 27 48 1 54 28 49 1 55 29 50 1 56 29 51 1 57 30 52 1 @SUBSTRUCTURE 1 noname 1