@MOLECULE 72941739 56 59 1 SMALL USER_CHARGES @ATOM 1 O1 0.3308 -0.4353 -2.7150 O.3 1 noname -0.2735 2 N1 3.3535 -5.5861 -2.7847 N.3 1 noname -0.3086 3 N2 0.1132 -3.7749 -1.7432 N.3 1 noname -0.3079 4 C1 1.0366 -4.8945 -2.0840 C.3 1 noname 0.0267 5 C2 2.6052 -4.6999 -1.8529 C.3 1 noname 0.0476 6 C3 0.6754 -5.2334 -3.5646 C.3 1 noname -0.0347 7 C4 1.7317 -4.8348 -4.6294 C.3 1 noname -0.0391 8 C5 3.1608 -5.2889 -4.2347 C.3 1 noname -0.0041 9 C6 3.2779 -3.3482 -1.9007 C.2 1 noname -0.0468 10 C7 0.3570 -2.9396 -0.5595 C.3 1 noname 0.0235 11 C8 -0.3749 -1.6412 -0.5508 C.2 1 noname -0.0205 12 C9 -0.2345 -0.5428 -1.4700 C.2 1 noname -0.0023 13 C10 -0.8706 0.6674 -1.2041 C.2 1 noname -0.0244 14 C11 -1.2990 -1.4857 0.5140 C.2 1 noname -0.0514 15 C12 -2.0385 -0.2908 0.6702 C.2 1 noname -0.0653 16 C13 4.6102 -3.1211 -1.4524 C.2 1 noname -0.0519 17 C14 2.6433 -2.2240 -2.4811 C.2 1 noname -0.0519 18 C15 -0.5436 1.7454 -2.1110 C.3 1 noname 0.0318 19 C16 -1.8027 0.7996 -0.1829 C.2 1 noname -0.0544 20 C17 -3.1251 -0.1972 1.6566 C.3 1 noname 0.0078 21 C18 0.3429 0.9836 -3.0753 C.3 1 noname 0.0575 22 C19 5.1958 -1.8338 -1.4113 C.2 1 noname -0.0591 23 C20 3.1657 -0.9161 -2.4022 C.2 1 noname -0.0591 24 C21 -2.5602 0.2881 2.9931 C.3 1 noname -0.0587 25 C22 -3.7646 -1.5745 1.8432 C.3 1 noname -0.0587 26 C23 4.4299 -0.7340 -1.8341 C.2 1 noname -0.0613 27 H1 0.7098 -5.8011 -1.5454 H 1 noname 0.0484 28 H2 2.7754 -5.1063 -0.8591 H 1 noname 0.0532 29 H3 -0.2837 -4.7811 -3.8172 H 1 noname 0.0283 30 H4 0.6154 -6.3209 -3.6075 H 1 noname 0.0283 31 H5 1.4631 -5.2744 -5.5899 H 1 noname 0.0280 32 H6 1.7458 -3.7456 -4.6678 H 1 noname 0.0280 33 H7 3.4408 -6.1615 -4.8248 H 1 noname 0.0428 34 H8 3.8227 -4.4714 -4.5205 H 1 noname 0.0428 35 H9 4.3499 -5.5532 -2.5597 H 1 noname 0.1228 36 H10 -0.8485 -4.1202 -1.7242 H 1 noname 0.1229 37 H11 0.1086 -3.5029 0.3400 H 1 noname 0.0479 38 H12 1.4229 -2.7162 -0.6045 H 1 noname 0.0479 39 H13 -1.4786 -2.2589 1.1721 H 1 noname 0.0629 40 H14 5.1706 -3.9256 -1.1756 H 1 noname 0.0626 41 H15 1.7556 -2.3531 -2.9530 H 1 noname 0.0626 42 H16 -1.4461 2.0719 -2.6277 H 1 noname 0.0340 43 H17 -0.0991 2.6175 -1.6315 H 1 noname 0.0340 44 H18 -2.3378 1.6638 -0.1130 H 1 noname 0.0629 45 H19 -3.8774 0.5078 1.3026 H 1 noname 0.0346 46 H20 -0.0364 1.1041 -4.0901 H 1 noname 0.0575 47 H21 1.3620 1.3511 -2.9552 H 1 noname 0.0575 48 H22 6.1865 -1.6999 -1.1315 H 1 noname 0.0622 49 H23 2.7067 -0.0790 -2.7762 H 1 noname 0.0622 50 H24 -3.3656 0.3576 3.7242 H 1 noname 0.0236 51 H25 -2.1046 1.2694 2.8602 H 1 noname 0.0236 52 H26 -1.8080 -0.4168 3.3470 H 1 noname 0.0236 53 H27 -4.5700 -1.5051 2.5743 H 1 noname 0.0236 54 H28 -4.1671 -1.9203 0.8910 H 1 noname 0.0236 55 H29 -3.0124 -2.2794 2.1971 H 1 noname 0.0236 56 H30 4.8014 0.2097 -1.7251 H 1 noname 0.0622 @BOND 1 1 12 1 2 1 21 1 3 2 5 1 4 2 8 1 5 2 35 1 6 4 3 1 7 3 10 1 8 3 36 1 9 4 5 1 10 4 6 1 11 4 27 1 12 5 9 1 13 5 28 1 14 6 7 1 15 6 29 1 16 6 30 1 17 7 8 1 18 7 31 1 19 7 32 1 20 8 33 1 21 8 34 1 22 9 16 2 23 9 17 1 24 10 11 1 25 10 37 1 26 10 38 1 27 11 12 1 28 11 14 2 29 12 13 2 30 13 18 1 31 13 19 1 32 14 15 1 33 14 39 1 34 15 19 2 35 15 20 1 36 16 22 1 37 16 40 1 38 17 23 2 39 17 41 1 40 18 21 1 41 18 42 1 42 18 43 1 43 19 44 1 44 20 24 1 45 20 25 1 46 20 45 1 47 21 46 1 48 21 47 1 49 22 26 2 50 22 48 1 51 23 26 1 52 23 49 1 53 24 50 1 54 24 51 1 55 24 52 1 56 25 53 1 57 25 54 1 58 25 55 1 59 26 56 1 @SUBSTRUCTURE 1 noname 1