@MOLECULE 118796527 58 60 1 SMALL USER_CHARGES @ATOM 1 O1 1.5562 -1.5521 -1.4807 O.2 1 noname -0.2938 2 N1 0.5396 2.1806 0.3823 N.3 1 noname -0.0304 3 C1 4.4583 -2.1492 -0.7889 C.3 1 noname -0.0189 4 C2 3.9591 -2.1864 0.7140 C.3 1 noname -0.0189 5 C3 3.5634 -1.0071 -0.2292 C.3 1 noname 0.0337 6 C4 5.0109 -1.8724 1.8632 C.3 1 noname -0.0586 7 C5 2.8687 -3.2328 1.1659 C.3 1 noname -0.0586 8 C6 5.9505 -1.7921 -1.0217 C.3 1 noname -0.0586 9 C7 4.0158 -3.1471 -1.9263 C.3 1 noname -0.0586 10 C8 2.1427 -0.8392 -0.6284 C.2 1 noname 0.1061 11 C9 1.3185 0.1671 -0.1643 C.2 1 noname 0.0004 12 C10 -0.0581 0.0483 0.0205 C.2 1 noname -0.0154 13 C11 1.6630 1.4906 0.0781 C.2 1 noname -0.0595 14 C12 -0.5149 1.3113 0.3658 C.2 1 noname -0.0748 15 C13 -0.9393 -1.0658 -0.1063 C.2 1 noname -0.0347 16 C14 0.5130 3.5781 0.6344 C.3 1 noname -0.0550 17 C15 -1.8906 1.4944 0.6250 C.2 1 noname -0.0417 18 C16 0.3019 4.3203 -0.6874 C.3 1 noname -0.0370 19 C17 -2.3063 -0.8834 0.1468 C.2 1 noname -0.0532 20 C18 -2.7813 0.3908 0.5271 C.2 1 noname -0.0508 21 C19 0.2517 5.7996 -0.3493 C.3 1 noname -0.0518 22 C20 0.0353 6.5657 -1.6467 C.3 1 noname -0.0532 23 C21 -0.0224 8.0541 -1.3147 C.3 1 noname -0.0535 24 C22 -0.2361 8.8461 -2.6040 C.3 1 noname -0.0561 25 C23 -0.2960 10.3384 -2.2740 C.3 1 noname -0.0654 26 H1 4.0650 -0.0714 0.0580 H 1 noname 0.0398 27 H2 4.5821 -1.8467 2.8706 H 1 noname 0.0236 28 H3 5.5361 -0.9205 1.7325 H 1 noname 0.0236 29 H4 5.7666 -2.6580 1.8599 H 1 noname 0.0236 30 H5 2.5116 -3.0789 2.1960 H 1 noname 0.0236 31 H6 1.9887 -3.2716 0.5234 H 1 noname 0.0236 32 H7 4.4675 -2.9193 -2.9070 H 1 noname 0.0236 33 H8 2.9561 -3.2674 -2.0943 H 1 noname 0.0236 34 H9 4.4257 -4.1195 -1.6533 H 1 noname 0.0236 35 H10 6.1637 -1.8008 -2.0906 H 1 noname 0.0236 36 H11 6.1538 -0.7999 -0.6187 H 1 noname 0.0236 37 H12 6.5821 -2.5247 -0.5192 H 1 noname 0.0236 38 H13 3.3473 -4.2121 1.1685 H 1 noname 0.0236 39 H14 2.6022 1.8965 -0.0104 H 1 noname 0.0799 40 H15 -0.6164 -2.0010 -0.3711 H 1 noname 0.0629 41 H16 -0.3061 3.8089 1.3156 H 1 noname 0.0472 42 H17 1.4672 3.9305 1.0262 H 1 noname 0.0472 43 H18 -2.2432 2.4106 0.8942 H 1 noname 0.0642 44 H19 -0.6478 4.0158 -1.1274 H 1 noname 0.0283 45 H20 1.0988 4.1208 -1.4038 H 1 noname 0.0283 46 H21 -2.9578 -1.6810 0.0627 H 1 noname 0.0622 47 H22 -3.7717 0.5146 0.7384 H 1 noname 0.0623 48 H23 -0.5810 5.9895 0.3280 H 1 noname 0.0267 49 H24 1.1765 6.1399 0.1167 H 1 noname 0.0267 50 H25 -0.9079 6.2572 -2.0977 H 1 noname 0.0266 51 H26 0.8407 6.3868 -2.3590 H 1 noname 0.0266 52 H27 -0.8505 8.2421 -0.6313 H 1 noname 0.0266 53 H28 0.9004 8.3909 -0.8425 H 1 noname 0.0266 54 H29 -1.1732 8.5387 -3.0681 H 1 noname 0.0264 55 H30 0.5905 8.6578 -3.2891 H 1 noname 0.0264 56 H31 -0.4484 10.9075 -3.1910 H 1 noname 0.0230 57 H32 -1.1224 10.5260 -1.5884 H 1 noname 0.0230 58 H33 0.6401 10.6452 -1.8073 H 1 noname 0.0230 @BOND 1 1 10 2 2 2 13 1 3 2 14 1 4 2 16 1 5 3 4 1 6 3 5 1 7 3 8 1 8 3 9 1 9 4 5 1 10 4 6 1 11 4 7 1 12 5 10 1 13 5 26 1 14 6 27 1 15 6 28 1 16 6 29 1 17 7 30 1 18 7 31 1 19 7 38 1 20 8 35 1 21 8 36 1 22 8 37 1 23 9 32 1 24 9 33 1 25 9 34 1 26 10 11 1 27 11 12 1 28 11 13 2 29 12 14 1 30 12 15 2 31 13 39 1 32 14 17 2 33 15 19 1 34 15 40 1 35 16 18 1 36 16 41 1 37 16 42 1 38 17 20 1 39 17 43 1 40 18 21 1 41 18 44 1 42 18 45 1 43 19 20 2 44 19 46 1 45 20 47 1 46 21 22 1 47 21 48 1 48 21 49 1 49 22 23 1 50 22 50 1 51 22 51 1 52 23 24 1 53 23 52 1 54 23 53 1 55 24 25 1 56 24 54 1 57 24 55 1 58 25 56 1 59 25 57 1 60 25 58 1 @SUBSTRUCTURE 1 noname 1