@MOLECULE 91827167 54 56 1 SMALL USER_CHARGES @ATOM 1 S1 1.4396 -5.8047 4.0685 S.3 1 noname -0.2052 2 O1 0.1848 -8.9923 6.0839 O.2 1 noname -0.2894 3 O2 -0.0620 1.3459 0.2508 O.2 1 noname -0.2604 4 O3 2.3060 -9.0286 8.8771 O.3 1 noname -0.2138 5 O4 4.4554 -9.2962 8.2598 O.2 1 noname -0.2494 6 O5 4.8171 -9.8191 2.0309 O.3 1 noname -0.2189 7 O6 6.0484 -9.7976 3.9166 O.2 1 noname -0.2559 8 N1 0.2753 -3.9824 2.2153 N.3 1 noname -0.1046 9 N2 2.2303 -8.0731 6.1481 N.3 1 noname -0.0636 10 N3 2.3128 -0.6731 -2.3265 N.3 1 noname 0.0598 11 N4 1.6301 1.3173 -1.2727 N.2 1 noname -0.1719 12 C1 -0.7470 -3.5730 1.2862 C.3 1 noname 0.0286 13 C2 -0.1824 -2.8425 0.1522 C.2 1 noname -0.0380 14 C3 2.8742 -9.2703 6.5225 C.3 1 noname 0.1007 15 C4 4.1270 -9.4650 5.6661 C.3 1 noname -0.0184 16 C5 0.2178 -5.0850 3.0232 C.2 1 noname 0.0542 17 C6 0.5527 -0.7054 -0.6338 C.2 1 noname -0.0011 18 C7 -0.2715 -1.4313 0.2502 C.2 1 noname 0.0018 19 C8 1.3867 -1.3797 -1.6094 C.2 1 noname 0.0073 20 C9 0.5289 -3.5247 -0.8879 C.2 1 noname -0.0260 21 C10 3.7295 -9.5396 4.1905 C.3 1 noname 0.0355 22 C11 0.5403 -7.1492 4.7768 C.2 1 noname 0.0199 23 C12 1.3454 -2.7895 -1.7889 C.2 1 noname -0.0373 24 C13 0.6982 -2.8687 2.9695 C.3 1 noname -0.0073 25 C14 -0.8602 -5.9407 3.2754 C.2 1 noname -0.0192 26 C15 0.9714 -8.1043 5.6900 C.2 1 noname 0.0308 27 C16 -0.7147 -7.0060 4.1835 C.2 1 noname 0.0093 28 C17 0.6774 0.6947 -0.5185 C.2 1 noname 0.1090 29 C18 3.2535 -9.1992 7.9306 C.2 1 noname 0.1440 30 C19 2.4505 0.6762 -2.1606 C.2 1 noname 0.0136 31 C20 4.9250 -9.7254 3.3733 C.2 1 noname 0.1348 32 C21 3.4541 1.4199 -2.9165 C.3 1 noname -0.0221 33 H1 -1.4731 -2.9426 1.7994 H 1 noname 0.0485 34 H2 -1.1901 -4.4998 0.9216 H 1 noname 0.0485 35 H3 2.1962 -10.1103 6.3709 H 1 noname 0.0578 36 H4 4.6247 -10.3905 5.9555 H 1 noname 0.0293 37 H5 4.8049 -8.6251 5.8178 H 1 noname 0.0293 38 H6 -0.8913 -0.9710 0.9168 H 1 noname 0.0634 39 H7 0.4492 -4.5373 -0.9814 H 1 noname 0.0626 40 H8 2.6986 -7.2269 6.2222 H 1 noname 0.1322 41 H9 3.0516 -10.3795 4.0388 H 1 noname 0.0373 42 H10 3.2318 -8.6141 3.9011 H 1 noname 0.0373 43 H11 1.8758 -3.2505 -2.5282 H 1 noname 0.0629 44 H12 1.4716 -3.1784 3.6724 H 1 noname 0.0398 45 H13 -0.1493 -2.4590 3.5191 H 1 noname 0.0398 46 H14 1.0993 -2.1077 2.3001 H 1 noname 0.0398 47 H15 -1.7510 -5.7925 2.8012 H 1 noname 0.0648 48 H16 -1.4852 -7.6395 4.3966 H 1 noname 0.0640 49 H17 2.8801 -1.1367 -2.9622 H 1 noname 0.0648 50 H18 2.9622 2.1800 -3.5235 H 1 noname 0.0295 51 H19 4.0016 0.7356 -3.5645 H 1 noname 0.0295 52 H20 4.1476 1.8994 -2.2257 H 1 noname 0.0295 53 H21 2.5234 -8.5581 9.7088 H 1 noname 0.2213 54 H22 5.5498 -9.5107 1.4577 H 1 noname 0.2213 @BOND 1 1 16 1 2 1 22 1 3 2 26 2 4 3 28 2 5 4 29 1 6 4 53 1 7 5 29 2 8 6 31 1 9 6 54 1 10 7 31 2 11 8 12 1 12 8 16 1 13 8 24 1 14 14 9 1 15 9 26 1 16 9 40 1 17 10 19 1 18 10 30 1 19 10 49 1 20 11 28 1 21 11 30 2 22 12 13 1 23 12 33 1 24 12 34 1 25 13 18 2 26 13 20 1 27 14 15 1 28 14 29 1 29 14 35 1 30 15 21 1 31 15 36 1 32 15 37 1 33 16 25 2 34 17 18 1 35 17 19 2 36 17 28 1 37 18 38 1 38 19 23 1 39 20 23 2 40 20 39 1 41 21 31 1 42 21 41 1 43 21 42 1 44 22 26 1 45 22 27 2 46 23 43 1 47 24 44 1 48 24 45 1 49 24 46 1 50 25 27 1 51 25 47 1 52 27 48 1 53 30 32 1 54 32 50 1 55 32 51 1 56 32 52 1 @SUBSTRUCTURE 1 noname 1