@MOLECULE 71587624 41 43 1 SMALL USER_CHARGES @ATOM 1 S1 3.4865 1.4353 -0.3695 S.2 1 noname 0.1664 2 F1 -5.3291 0.0725 2.2542 F 1 noname -0.1785 3 F2 -3.2503 0.8272 2.6027 F 1 noname -0.1785 4 O1 6.0400 0.3565 -1.4543 O.3 1 noname -0.2573 5 O2 -3.8318 0.0625 0.5361 O.3 1 noname -0.2304 6 O3 8.6532 1.3597 -1.4613 O.3 1 noname -0.2645 7 O4 3.4792 2.9940 0.0160 O.2 1 noname -0.2884 8 N1 0.7646 1.5958 -0.0412 N.2 1 noname -0.2073 9 N2 1.5095 -0.4502 -0.5551 N.3 1 noname -0.0079 10 N3 6.3661 1.6092 1.9960 N.2 1 noname -0.2531 11 C1 4.4644 0.5391 0.9168 C.3 1 noname 0.0591 12 C2 -0.2875 0.7724 -0.0839 C.2 1 noname 0.0247 13 C3 0.1820 -0.5215 -0.4094 C.2 1 noname -0.0463 14 C4 5.8249 1.0396 0.8564 C.2 1 noname 0.0438 15 C5 1.8385 0.8326 -0.3093 C.2 1 noname -0.0057 16 C6 6.5708 0.9231 -0.3499 C.2 1 noname 0.0650 17 C7 -1.6543 1.0218 0.2276 C.2 1 noname 0.0294 18 C8 -0.6853 -1.6501 -0.4462 C.2 1 noname -0.0196 19 C9 -2.5300 -0.1087 0.2224 C.2 1 noname 0.0232 20 C10 -2.0552 -1.4180 -0.1084 C.2 1 noname -0.0066 21 C11 7.9026 1.4307 -0.3414 C.2 1 noname 0.0467 22 C12 8.4509 2.0151 0.8447 C.2 1 noname 0.0119 23 C13 7.6571 2.1006 2.0335 C.2 1 noname -0.0058 24 C14 6.3071 -1.0381 -1.4458 C.3 1 noname 0.0425 25 C15 -4.0070 -0.1013 1.9357 C.3 1 noname 0.3496 26 C16 8.4614 2.5349 -2.2349 C.3 1 noname 0.0424 27 H1 4.0448 0.7454 1.9015 H 1 noname 0.0418 28 H2 4.4259 -0.5174 0.6515 H 1 noname 0.0418 29 H3 -1.9919 1.9597 0.4436 H 1 noname 0.0673 30 H4 -0.3463 -2.5779 -0.7008 H 1 noname 0.0644 31 H5 -2.7079 -2.2018 -0.1030 H 1 noname 0.0650 32 H6 9.4070 2.3706 0.8431 H 1 noname 0.0667 33 H7 8.0349 2.5137 2.8861 H 1 noname 0.0840 34 H8 5.8786 -1.4956 -2.3375 H 1 noname 0.0535 35 H9 5.8631 -1.4877 -0.5577 H 1 noname 0.0535 36 H10 7.3847 -1.2016 -1.4358 H 1 noname 0.0535 37 H11 -3.6919 -1.1035 2.2264 H 1 noname 0.1388 38 H12 9.0674 2.4775 -3.1391 H 1 noname 0.0535 39 H13 7.4097 2.6229 -2.5074 H 1 noname 0.0535 40 H14 8.7599 3.4063 -1.6521 H 1 noname 0.0535 41 H15 2.1116 -1.1736 -0.7895 H 1 noname 0.1544 @BOND 1 1 7 2 2 1 11 1 3 1 15 1 4 2 25 1 5 3 25 1 6 4 16 1 7 4 24 1 8 5 19 1 9 5 25 1 10 6 21 1 11 6 26 1 12 8 12 1 13 8 15 2 14 9 13 1 15 9 15 1 16 9 41 1 17 10 14 2 18 10 23 1 19 11 14 1 20 11 27 1 21 11 28 1 22 12 13 2 23 12 17 1 24 13 18 1 25 14 16 1 26 16 21 2 27 17 19 2 28 17 29 1 29 18 20 2 30 18 30 1 31 19 20 1 32 20 31 1 33 21 22 1 34 22 23 2 35 22 32 1 36 23 33 1 37 24 34 1 38 24 35 1 39 24 36 1 40 25 37 1 41 26 38 1 42 26 39 1 43 26 40 1 @SUBSTRUCTURE 1 noname 1