@MOLECULE 90410375 61 64 1 SMALL USER_CHARGES @ATOM 1 O1 0.9701 -5.4587 -3.8380 O.2 1 noname -0.2730 2 O2 3.9332 -10.1072 0.2127 O.3 1 noname -0.2042 3 O3 5.4878 -11.6781 -0.2210 O.2 1 noname -0.2582 4 N1 -0.8202 -4.1509 -3.4951 N.3 1 noname -0.1367 5 N2 -0.4648 -5.6173 0.5426 N.3 1 noname -0.3293 6 N3 -0.9022 -1.0509 -8.9978 N.2 1 noname -0.2557 7 C1 -0.2593 -5.8703 -1.8788 C.3 1 noname 0.0702 8 C2 0.7598 -6.9002 -1.6984 C.2 1 noname -0.0482 9 C3 -0.2113 -4.8936 -0.7021 C.3 1 noname 0.0076 10 C4 -0.0061 -5.1476 -3.1219 C.2 1 noname 0.1333 11 C5 0.3892 -8.2371 -1.6125 C.2 1 noname -0.0499 12 C6 2.1005 -6.5437 -1.6124 C.2 1 noname -0.0499 13 C7 2.7002 -8.8611 -1.3548 C.2 1 noname -0.0426 14 C8 1.3594 -9.2176 -1.4407 C.2 1 noname -0.0471 15 C9 3.0707 -7.5241 -1.4406 C.2 1 noname -0.0471 16 C10 -0.5879 -3.4876 -4.6360 C.2 1 noname -0.0131 17 C11 3.7192 -9.8909 -1.1744 C.3 1 noname 0.0818 18 C12 -1.6828 -2.9291 -5.3592 C.2 1 noname -0.0169 19 C13 -1.4102 -2.2583 -6.5897 C.2 1 noname -0.0112 20 C14 0.7591 -3.3499 -5.1116 C.2 1 noname -0.0285 21 C15 -0.0449 -2.2110 -7.1174 C.2 1 noname -0.0123 22 C16 1.0517 -2.7122 -6.3504 C.2 1 noname -0.0268 23 C17 5.0476 -11.2335 1.9792 C.2 1 noname -0.0224 24 C18 -2.4931 -1.6058 -7.2584 C.2 1 noname -0.0146 25 C19 5.9794 -12.1751 2.4001 C.2 1 noname -0.0058 26 C20 4.8382 -11.0217 0.6215 C.2 1 noname 0.0854 27 C21 0.1858 -1.6409 -8.3990 C.2 1 noname 0.0047 28 C22 5.4665 -11.6569 4.6946 C.2 1 noname -0.0346 29 C23 6.1889 -12.3868 3.7578 C.2 1 noname -0.0560 30 C24 4.3253 -10.5036 2.9160 C.2 1 noname -0.0099 31 C25 4.5347 -10.7153 4.2737 C.2 1 noname -0.0594 32 C26 -2.1724 -0.9851 -8.4909 C.2 1 noname -0.0040 33 C27 6.7381 -12.9418 1.4162 C.3 1 noname 0.0096 34 C28 5.6865 -11.8793 6.1207 C.3 1 noname 0.0018 35 H1 -1.2434 -6.3369 -1.9237 H 1 noname 0.0461 36 H2 -0.9721 -4.1247 -0.8368 H 1 noname 0.0436 37 H3 0.7728 -4.4270 -0.6572 H 1 noname 0.0436 38 H4 -0.5947 -8.4987 -1.6756 H 1 noname 0.0625 39 H5 2.3724 -5.5626 -1.6754 H 1 noname 0.0625 40 H6 1.0875 -10.1986 -1.3778 H 1 noname 0.0626 41 H7 4.0546 -7.2625 -1.3776 H 1 noname 0.0626 42 H8 -1.5778 -3.9095 -2.9394 H 1 noname 0.1371 43 H9 3.3849 -10.8183 -1.6394 H 1 noname 0.0624 44 H10 4.6501 -9.5663 -1.6393 H 1 noname 0.0624 45 H11 -0.4327 -4.9648 1.3286 H 1 noname 0.1184 46 H12 -1.3875 -6.0547 0.5005 H 1 noname 0.1184 47 H13 -2.6367 -3.0070 -5.0063 H 1 noname 0.0645 48 H14 1.5257 -3.7179 -4.5483 H 1 noname 0.0639 49 H15 2.0124 -2.6163 -6.6795 H 1 noname 0.0630 50 H16 -3.4370 -1.5885 -6.8722 H 1 noname 0.0645 51 H17 1.1019 -1.6677 -8.8466 H 1 noname 0.0845 52 H18 6.8726 -13.0778 4.0667 H 1 noname 0.0628 53 H19 3.6415 -9.8126 2.6071 H 1 noname 0.0631 54 H20 4.0047 -10.1797 4.9611 H 1 noname 0.0625 55 H21 -2.8957 -0.4835 -9.0063 H 1 noname 0.0839 56 H22 6.5379 -14.0047 1.5509 H 1 noname 0.0280 57 H23 6.4398 -12.6402 0.4121 H 1 noname 0.0280 58 H24 7.8031 -12.7527 1.5510 H 1 noname 0.0280 59 H25 5.4617 -12.9174 6.3655 H 1 noname 0.0279 60 H26 5.0352 -11.2212 6.6958 H 1 noname 0.0279 61 H27 6.7269 -11.6654 6.3656 H 1 noname 0.0279 @BOND 1 1 10 2 2 2 17 1 3 2 26 1 4 3 26 2 5 4 10 1 6 4 16 1 7 4 42 1 8 5 9 1 9 5 45 1 10 5 46 1 11 6 27 2 12 6 32 1 13 7 8 1 14 7 9 1 15 7 10 1 16 7 35 1 17 8 11 2 18 8 12 1 19 9 36 1 20 9 37 1 21 11 14 1 22 11 38 1 23 12 15 2 24 12 39 1 25 13 14 2 26 13 15 1 27 13 17 1 28 14 40 1 29 15 41 1 30 16 18 2 31 16 20 1 32 17 43 1 33 17 44 1 34 18 19 1 35 18 47 1 36 19 21 2 37 19 24 1 38 20 22 2 39 20 48 1 40 21 22 1 41 21 27 1 42 22 49 1 43 23 25 2 44 23 26 1 45 23 30 1 46 24 32 2 47 24 50 1 48 25 29 1 49 25 33 1 50 27 51 1 51 28 29 2 52 28 31 1 53 28 34 1 54 29 52 1 55 30 31 2 56 30 53 1 57 31 54 1 58 32 55 1 59 33 56 1 60 33 57 1 61 33 58 1 62 34 59 1 63 34 60 1 64 34 61 1 @SUBSTRUCTURE 1 noname 1