@MOLECULE 117072582 51 53 1 SMALL USER_CHARGES @ATOM 1 S1 0.4898 0.7954 0.1776 S.3 1 noname -0.2160 2 O1 4.2864 -0.5342 0.9560 O.3 1 noname -0.3861 3 O2 5.6398 -4.1522 -4.1698 O.2 1 noname -0.2744 4 N1 3.9372 -2.0161 -1.5370 N.3 1 noname -0.3002 5 N2 3.6110 -5.3596 -4.0601 N.3 1 noname -0.1310 6 C1 3.0459 -4.4022 -3.1103 C.3 1 noname 0.0245 7 C2 3.6253 -4.5959 -1.6720 C.3 1 noname -0.0237 8 C3 2.8711 -2.9633 -3.6830 C.3 1 noname -0.0237 9 C4 3.8576 -1.9544 -3.0323 C.3 1 noname -0.0002 10 C5 3.5988 -3.3038 -0.8260 C.3 1 noname -0.0002 11 C6 3.0693 -0.9077 -1.0916 C.3 1 noname 0.0294 12 C7 2.9729 -0.6339 0.4194 C.3 1 noname 0.1009 13 C8 2.6897 -6.3173 -4.6135 C.2 1 noname -0.0207 14 C9 5.0186 -5.2401 -4.3308 C.2 1 noname 0.1334 15 C10 2.1641 0.5692 0.6596 C.2 1 noname 0.0271 16 C11 6.0194 -6.2857 -4.6978 C.3 1 noname 0.0189 17 C12 3.1247 -7.2814 -5.5427 C.2 1 noname -0.0347 18 C13 1.2585 -6.3502 -4.3579 C.2 1 noname -0.0347 19 C14 2.5373 1.7301 1.3499 C.2 1 noname -0.0156 20 C15 6.4859 -6.2831 -6.1561 C.3 1 noname -0.0571 21 C16 2.2915 -8.1722 -6.2093 C.2 1 noname -0.0540 22 C17 0.3971 -7.2768 -5.0010 C.2 1 noname -0.0540 23 C18 0.9220 -8.1844 -5.9281 C.2 1 noname -0.0613 24 C19 1.5413 2.7146 1.4735 C.2 1 noname -0.0248 25 C20 0.3214 2.3906 0.8824 C.2 1 noname 0.0121 26 H1 1.9994 -4.7009 -3.0497 H 1 noname 0.0477 27 H2 3.0673 -5.3784 -1.1578 H 1 noname 0.0296 28 H3 4.6748 -4.8634 -1.7950 H 1 noname 0.0296 29 H4 1.8471 -2.6284 -3.5175 H 1 noname 0.0296 30 H5 2.9930 -2.9685 -4.7661 H 1 noname 0.0296 31 H6 2.6274 -3.2068 -0.3412 H 1 noname 0.0431 32 H7 4.2559 -3.4088 0.0374 H 1 noname 0.0431 33 H8 3.5978 -0.9417 -3.3408 H 1 noname 0.0431 34 H9 4.8363 -2.2689 -3.3949 H 1 noname 0.0431 35 H10 2.0681 -1.0432 -1.5009 H 1 noname 0.0461 36 H11 3.4594 -0.0232 -1.5953 H 1 noname 0.0461 37 H12 2.4667 -1.4673 0.9050 H 1 noname 0.0673 38 H13 5.6262 -7.2701 -4.4440 H 1 noname 0.0358 39 H14 6.9273 -6.0722 -4.1338 H 1 noname 0.0358 40 H15 4.0755 -7.4186 -5.7842 H 1 noname 0.0639 41 H16 0.7917 -5.6973 -3.6970 H 1 noname 0.0639 42 H17 4.2336 -0.3597 1.9189 H 1 noname 0.2110 43 H18 3.4678 1.8552 1.7490 H 1 noname 0.0635 44 H19 7.2102 -7.0834 -6.3074 H 1 noname 0.0235 45 H20 5.6293 -6.4395 -6.8119 H 1 noname 0.0235 46 H21 6.9501 -5.3244 -6.3874 H 1 noname 0.0235 47 H22 2.6822 -8.8156 -6.9021 H 1 noname 0.0623 48 H23 -0.6163 -7.2955 -4.7622 H 1 noname 0.0623 49 H24 0.3201 -8.8879 -6.3963 H 1 noname 0.0622 50 H25 1.6964 3.6005 1.9643 H 1 noname 0.0631 51 H26 -0.5186 2.9662 0.8638 H 1 noname 0.0739 @BOND 1 1 15 1 2 1 25 1 3 2 12 1 4 2 42 1 5 3 14 2 6 4 9 1 7 4 10 1 8 4 11 1 9 5 6 1 10 5 13 1 11 5 14 1 12 6 7 1 13 6 8 1 14 6 26 1 15 7 10 1 16 7 27 1 17 7 28 1 18 8 9 1 19 8 29 1 20 8 30 1 21 9 33 1 22 9 34 1 23 10 31 1 24 10 32 1 25 11 12 1 26 11 35 1 27 11 36 1 28 12 15 1 29 12 37 1 30 13 17 2 31 13 18 1 32 14 16 1 33 15 19 2 34 16 20 1 35 16 38 1 36 16 39 1 37 17 21 1 38 17 40 1 39 18 22 2 40 18 41 1 41 19 24 1 42 19 43 1 43 20 44 1 44 20 45 1 45 20 46 1 46 21 23 2 47 21 47 1 48 22 23 1 49 22 48 1 50 23 49 1 51 24 25 2 52 24 50 1 53 25 51 1 @SUBSTRUCTURE 1 noname 1