@MOLECULE 13336 43 46 1 SMALL USER_CHARGES @ATOM 1 S1 4.6252 -1.2410 2.3305 S.2 1 noname 0.1240 2 O1 4.5237 -2.3543 3.4612 O.2 1 noname -0.3115 3 C1 3.1054 -1.1073 1.5148 C.2 1 noname -0.0135 4 C2 5.9022 -1.7012 1.1484 C.3 1 noname -0.0010 5 C3 2.2736 -2.2699 1.4174 C.2 1 noname -0.0136 6 C4 2.7315 0.1586 0.9659 C.2 1 noname -0.0136 7 C5 0.9901 -2.1391 0.7967 C.2 1 noname -0.0204 8 C6 1.4527 0.2728 0.3403 C.2 1 noname -0.0204 9 C7 0.5556 -0.8513 0.3001 C.2 1 noname -0.0080 10 C8 -0.8004 -0.5897 -0.0482 C.2 1 noname -0.0294 11 N1 -1.2573 0.4993 -0.7008 N.2 1 noname -0.2194 12 N2 -1.8558 -1.3028 0.3820 N.3 1 noname -0.0392 13 C9 -2.5949 0.4791 -0.6553 C.2 1 noname 0.0353 14 C10 -2.9750 -0.6670 0.0415 C.2 1 noname -0.0654 15 C11 -3.4567 1.4512 -1.2094 C.2 1 noname -0.0081 16 C12 -4.2746 -1.0693 0.3265 C.2 1 noname -0.0347 17 C13 -2.9932 2.8208 -1.3033 C.2 1 noname 0.0030 18 C14 -4.7705 1.0527 -1.6704 C.2 1 noname 0.0030 19 C15 -4.5739 -2.4217 0.4424 C.2 1 noname -0.0243 20 C16 -5.2750 -0.1191 0.4955 C.2 1 noname -0.0243 21 C17 -3.8834 3.7769 -1.8648 C.2 1 noname 0.0064 22 C18 -5.6143 2.0465 -2.2196 C.2 1 noname 0.0064 23 C19 -5.8735 -2.8240 0.7274 C.2 1 noname -0.0014 24 C20 -6.5746 -0.5214 0.7805 C.2 1 noname -0.0014 25 N3 -5.1310 3.3404 -2.2873 N.2 1 noname -0.2429 26 C21 -6.8739 -1.8739 0.8965 C.2 1 noname 0.0254 27 F1 -8.0903 -2.2504 1.1632 F 1 noname -0.1650 28 H1 6.7949 -2.0229 1.6847 H 1 noname 0.0313 29 H2 5.5408 -2.5170 0.5222 H 1 noname 0.0313 30 H3 6.1442 -0.8424 0.5222 H 1 noname 0.0313 31 H4 2.6093 -3.2312 1.8064 H 1 noname 0.0630 32 H5 3.4040 1.0145 1.0229 H 1 noname 0.0630 33 H6 0.3477 -3.0146 0.7027 H 1 noname 0.0630 34 H7 1.1600 1.2221 -0.1084 H 1 noname 0.0630 35 H8 -1.8143 -2.1790 0.8826 H 1 noname 0.1544 36 H9 -2.0033 3.1232 -0.9615 H 1 noname 0.0645 37 H10 -5.1185 0.0218 -1.6050 H 1 noname 0.0645 38 H11 -3.7894 -3.1668 0.3099 H 1 noname 0.0630 39 H12 -5.0403 0.9414 0.4046 H 1 noname 0.0630 40 H13 -3.6136 4.8278 -1.9697 H 1 noname 0.0839 41 H14 -6.6166 1.8198 -2.5832 H 1 noname 0.0839 42 H15 -6.1082 -3.8846 0.8183 H 1 noname 0.0653 43 H16 -7.3591 0.2237 0.9131 H 1 noname 0.0653 @BOND 1 1 2 2 2 1 3 1 3 1 4 1 4 3 5 2 5 3 6 1 6 5 7 1 7 6 8 2 8 7 9 2 9 8 9 1 10 9 10 1 11 10 11 2 12 10 12 1 13 11 13 1 14 12 14 1 15 13 15 1 16 13 14 2 17 14 16 1 18 15 17 2 19 15 18 1 20 16 19 2 21 16 20 1 22 17 21 1 23 18 22 2 24 19 23 1 25 20 24 2 26 21 25 2 27 22 25 1 28 23 26 2 29 24 26 1 30 26 27 1 31 4 28 1 32 4 29 1 33 4 30 1 34 5 31 1 35 6 32 1 36 7 33 1 37 8 34 1 38 12 35 1 39 17 36 1 40 18 37 1 41 19 38 1 42 20 39 1 43 21 40 1 44 22 41 1 45 23 42 1 46 24 43 1 @SUBSTRUCTURE 1 noname 1