@MOLECULE 138178 54 58 1 SMALL USER_CHARGES @ATOM 1 Cl1 -1.1349 -7.3231 -1.0093 Cl 1 noname -0.0363 2 C1 -0.6680 -6.6030 -2.4617 C.2 1 noname 0.0526 3 N1 0.4397 -7.0544 -3.1278 N.2 1 noname -0.2208 4 C2 -1.4198 -5.5298 -2.9966 C.2 1 noname 0.0427 5 C3 0.8565 -6.5008 -4.3102 C.2 1 noname 0.0018 6 N2 -2.5091 -5.0624 -2.3718 N.3 1 noname 0.0955 7 C4 -0.9877 -4.9603 -4.2166 C.2 1 noname -0.0053 8 C5 0.1673 -5.4049 -4.9458 C.2 1 noname -0.0053 9 S1 -2.0642 -3.8379 -1.3111 S 1 noname -0.0827 10 C6 0.5952 -4.7942 -6.2124 C.2 1 noname -0.0201 11 O1 -1.5392 -2.5853 -2.1379 O.2 1 noname -0.1924 12 O2 -0.9095 -4.3614 -0.3517 O.2 1 noname -0.1924 13 C7 -3.4338 -3.3702 -0.3632 C.2 1 noname 0.0614 14 C8 -0.1251 -3.7046 -6.8299 C.2 1 noname -0.0546 15 C9 1.7623 -5.2527 -6.9236 C.2 1 noname 0.0142 16 C10 -4.2072 -4.3388 0.2658 C.2 1 noname 0.1045 17 C11 -3.7608 -2.0257 -0.2307 C.2 1 noname 0.0437 18 N3 0.3215 -3.1750 -8.0237 N.3 1 noname -0.0737 19 C12 2.2466 -4.7079 -8.1422 C.2 1 noname 0.0126 20 F1 -3.9011 -5.5972 0.1417 F 1 noname -0.1491 21 C13 -5.3076 -3.9630 1.0273 C.2 1 noname 0.0636 22 C14 -4.8611 -1.6499 0.5309 C.2 1 noname 0.0109 23 C15 1.4596 -3.6327 -8.6391 C.2 1 noname 0.0246 24 C16 -0.2018 -2.2098 -8.8224 C.2 1 noname -0.0416 25 C17 -5.6345 -2.6185 1.1599 C.2 1 noname 0.0640 26 N4 1.6888 -2.9308 -9.7550 N.2 1 noname -0.2176 27 C18 -1.5274 -1.5532 -8.6121 C.2 1 noname 0.0264 28 C19 0.6846 -2.0340 -9.8851 C.2 1 noname 0.0483 29 F2 -6.6645 -2.2668 1.8728 F 1 noname -0.1601 30 O3 -2.2356 -2.0134 -7.6906 O.2 1 noname -0.2864 31 N5 -2.0949 -0.4178 -9.3743 N.3 1 noname -0.0574 32 C20 -2.9080 0.5524 -8.5912 C.3 1 noname 0.0298 33 C21 -1.7998 -0.0993 -10.7895 C.3 1 noname 0.0298 34 C22 -2.0802 1.8588 -8.4898 C.3 1 noname 0.0600 35 C23 -0.8839 1.1496 -10.6357 C.3 1 noname 0.0600 36 O4 -1.3651 2.1946 -9.7255 O.3 1 noname -0.3786 37 H1 1.7509 -6.9395 -4.7525 H 1 noname 0.0846 38 H2 -3.3868 -5.4954 -2.6212 H 1 noname 0.1507 39 H3 -1.5764 -4.1345 -4.6162 H 1 noname 0.0647 40 H4 -1.0228 -3.2737 -6.3866 H 1 noname 0.0802 41 H5 2.3280 -6.0841 -6.5031 H 1 noname 0.0630 42 H6 -3.1543 -1.2661 -0.7239 H 1 noname 0.0641 43 H7 3.1377 -5.0798 -8.6480 H 1 noname 0.0659 44 H8 -5.9140 -4.7226 1.5206 H 1 noname 0.0684 45 H9 -5.1176 -0.5956 0.6349 H 1 noname 0.0653 46 H10 0.6047 -1.3071 -10.6934 H 1 noname 0.0862 47 H11 -3.7981 0.7637 -9.1837 H 1 noname 0.0459 48 H12 -3.0068 0.1385 -7.5877 H 1 noname 0.0459 49 H13 -1.2166 -0.9230 -11.2012 H 1 noname 0.0459 50 H14 -2.7343 0.1980 -11.2653 H 1 noname 0.0459 51 H15 -2.7895 2.6741 -8.3469 H 1 noname 0.0580 52 H16 -1.2969 1.6824 -7.7526 H 1 noname 0.0580 53 H17 0.0408 0.8012 -10.1757 H 1 noname 0.0580 54 H18 -0.8578 1.6369 -11.6104 H 1 noname 0.0580 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 1 6 4 7 2 7 5 8 2 8 6 9 1 9 7 8 1 10 8 10 1 11 9 11 2 12 9 12 2 13 9 13 1 14 10 14 2 15 10 15 1 16 13 16 2 17 13 17 1 18 14 18 1 19 15 19 2 20 16 20 1 21 16 21 1 22 17 22 2 23 18 23 1 24 18 24 1 25 19 23 1 26 21 25 2 27 22 25 1 28 23 26 2 29 24 27 1 30 24 28 2 31 25 29 1 32 26 28 1 33 27 30 2 34 27 31 1 35 31 32 1 36 31 33 1 37 32 34 1 38 33 35 1 39 34 36 1 40 35 36 1 41 5 37 1 42 6 38 1 43 7 39 1 44 14 40 1 45 15 41 1 46 17 42 1 47 19 43 1 48 21 44 1 49 22 45 1 50 28 46 1 51 32 47 1 52 32 48 1 53 33 49 1 54 33 50 1 55 34 51 1 56 34 52 1 57 35 53 1 58 35 54 1 @SUBSTRUCTURE 1 noname 1