@MOLECULE 59460554 58 60 1 SMALL USER_CHARGES @ATOM 1 S1 -2.5100 -3.7581 0.0361 S.3 1 noname -0.0770 2 S2 -0.1223 -5.5495 0.9024 S.3 1 noname -0.0873 3 S3 1.1482 -4.6699 4.8679 S.2 1 noname 0.1501 4 O1 -6.1922 -3.1116 -2.4229 O.3 1 noname -0.3924 5 O2 -5.6659 -6.9580 -0.0279 O.2 1 noname -0.2865 6 O3 -3.1011 -8.1824 -0.8663 O.3 1 noname -0.1812 7 O4 -1.6531 -8.0281 0.9290 O.2 1 noname -0.2475 8 O5 1.9222 -5.7384 5.7741 O.2 1 noname -0.3159 9 O6 -4.7392 -9.9279 -0.7169 O.3 1 noname -0.1776 10 O7 -4.7827 -12.7550 1.4794 O.3 1 noname -0.3653 11 O8 -6.3667 -11.3402 -0.5230 O.2 1 noname -0.2402 12 N1 -3.6955 -5.7001 -0.5454 N.3 1 noname 0.0645 13 C1 -5.3406 -4.5770 -0.7068 C.3 1 noname 0.0849 14 C2 -3.8347 -4.4016 -1.0538 C.3 1 noname 0.0867 15 C3 -5.0017 -5.9744 -0.4089 C.2 1 noname 0.0813 16 C4 -6.3418 -4.4154 -1.8704 C.3 1 noname 0.0648 17 C5 -2.5717 -6.2070 -0.0633 C.2 1 noname 0.0582 18 C6 -1.7162 -5.2611 0.3337 C.2 1 noname 0.0410 19 C7 -0.0688 -4.9430 2.6111 C.3 1 noname 0.0173 20 C8 -1.0434 -5.5544 3.6685 C.3 1 noname -0.0336 21 C9 -7.7766 -4.6154 -1.3385 C.3 1 noname -0.0381 22 C10 1.3500 -5.2120 3.1371 C.3 1 noname 0.0184 23 C11 -0.6497 -4.9702 5.0516 C.3 1 noname 0.0072 24 C12 -2.3598 -7.5129 0.0225 C.2 1 noname 0.1198 25 C13 -3.3973 -9.5080 -0.6281 C.3 1 noname 0.1651 26 C14 -4.2638 -12.3768 0.1398 C.3 1 noname 0.1479 27 C15 -5.1213 -11.1998 -0.3590 C.2 1 noname 0.1646 28 C16 -4.4744 -13.5173 -0.9133 C.3 1 noname -0.0263 29 C17 -2.6875 -12.2289 0.1742 C.3 1 noname -0.0263 30 C18 -4.2832 -13.9636 2.1333 C.3 1 noname 0.0453 31 C19 -4.6463 -14.1872 3.6139 C.3 1 noname -0.0415 32 H1 -5.6088 -4.0308 0.2029 H 1 noname 0.0450 33 H2 -3.5911 -4.4021 -2.1123 H 1 noname 0.0606 34 H3 -6.1342 -5.1511 -2.6564 H 1 noname 0.0606 35 H4 -0.2523 -3.8689 2.5188 H 1 noname 0.0425 36 H5 -2.0830 -5.3163 3.4369 H 1 noname 0.0282 37 H6 -0.9512 -6.6475 3.6994 H 1 noname 0.0282 38 H7 -7.8881 -5.6083 -0.8965 H 1 noname 0.0257 39 H8 -8.4883 -4.5175 -2.1551 H 1 noname 0.0257 40 H9 -8.0006 -3.8670 -0.5746 H 1 noname 0.0257 41 H10 1.5928 -6.2814 3.0871 H 1 noname 0.0358 42 H11 2.0962 -4.6329 2.6000 H 1 noname 0.0358 43 H12 -1.1632 -4.0239 5.2320 H 1 noname 0.0346 44 H13 -0.8703 -5.6619 5.8650 H 1 noname 0.0346 45 H14 -6.8442 -3.0750 -3.1497 H 1 noname 0.2104 46 H15 -3.1430 -9.7482 0.4020 H 1 noname 0.0894 47 H16 -2.7694 -10.0150 -1.3432 H 1 noname 0.0894 48 H17 -4.1587 -13.1962 -1.9167 H 1 noname 0.0265 49 H18 -5.5219 -13.8349 -0.9622 H 1 noname 0.0265 50 H19 -3.8902 -14.4080 -0.6590 H 1 noname 0.0265 51 H20 -2.2402 -12.0609 -0.8115 H 1 noname 0.0265 52 H21 -2.4137 -11.4118 0.8415 H 1 noname 0.0265 53 H22 -2.2710 -13.1556 0.5691 H 1 noname 0.0265 54 H23 -4.5746 -14.8383 1.5517 H 1 noname 0.0563 55 H24 -3.1965 -13.9291 2.0568 H 1 noname 0.0563 56 H25 -4.2058 -15.1226 3.9588 H 1 noname 0.0254 57 H26 -5.7302 -14.2355 3.7189 H 1 noname 0.0254 58 H27 -4.2599 -13.3615 4.2114 H 1 noname 0.0254 @BOND 1 1 14 1 2 1 18 1 3 2 18 1 4 19 2 1 5 3 8 2 6 3 22 1 7 3 23 1 8 16 4 1 9 4 45 1 10 5 15 2 11 6 24 1 12 6 25 1 13 7 24 2 14 9 25 1 15 9 27 1 16 10 26 1 17 10 30 1 18 11 27 2 19 12 14 1 20 12 15 1 21 12 17 1 22 13 14 1 23 13 15 1 24 13 16 1 25 13 32 1 26 14 33 1 27 16 21 1 28 16 34 1 29 17 18 2 30 17 24 1 31 19 20 1 32 19 22 1 33 19 35 1 34 20 23 1 35 20 36 1 36 20 37 1 37 21 38 1 38 21 39 1 39 21 40 1 40 22 41 1 41 22 42 1 42 23 43 1 43 23 44 1 44 25 46 1 45 25 47 1 46 26 27 1 47 26 28 1 48 26 29 1 49 28 48 1 50 28 49 1 51 28 50 1 52 29 51 1 53 29 52 1 54 29 53 1 55 30 31 1 56 30 54 1 57 30 55 1 58 31 56 1 59 31 57 1 60 31 58 1 @SUBSTRUCTURE 1 noname 1