@MOLECULE DB07396 48 50 1 SMALL USER_CHARGES @ATOM 1 Cl1 7.3786 -1.9941 3.7897 Cl 1 noname -0.0706 2 C1 6.2619 -3.2270 4.0707 C.2 1 noname 0.0399 3 C2 4.9628 -3.1109 3.5900 C.2 1 noname 0.0302 4 C3 6.6408 -4.3589 4.7830 C.2 1 noname 0.0507 5 C4 4.5839 -1.9790 2.8778 C.2 1 noname 0.0630 6 C5 4.0427 -4.1267 3.8216 C.2 1 noname 0.0585 7 C6 5.7207 -5.3746 5.0146 C.2 1 noname 0.0930 8 O1 5.4114 -1.0655 2.6695 O.2 1 noname -0.2865 9 N1 3.3316 -1.8670 2.4143 N.3 1 noname 0.0897 10 C7 4.4216 -5.2586 4.5339 C.2 1 noname 0.0844 11 F1 6.0754 -6.4341 5.6812 F 1 noname -0.1481 12 C8 2.9663 -0.7759 1.7277 C.2 1 noname 0.0795 13 F2 3.5604 -6.2093 4.7506 F 1 noname -0.1504 14 O2 3.7937 0.1376 1.5195 O.2 1 noname -0.2671 15 N2 1.7139 -0.6639 1.2643 N.3 1 noname -0.1284 16 C9 1.3486 0.4272 0.5776 C.2 1 noname -0.0127 17 C10 0.3235 0.3230 -0.4371 C.2 1 noname -0.0101 18 C11 1.9763 1.6794 0.8566 C.2 1 noname 0.0140 19 N3 -0.2831 -0.9107 -0.7506 N.3 1 noname -0.1285 20 C12 -0.0671 1.5063 -1.1619 C.2 1 noname -0.0418 21 C13 1.5584 2.8231 0.1024 C.2 1 noname -0.0036 22 C14 0.4993 -2.0882 -1.1430 C.3 1 noname 0.0039 23 C15 -1.7392 -1.0541 -0.8068 C.3 1 noname 0.0039 24 C16 0.5448 2.7631 -0.8988 C.2 1 noname -0.0106 25 F3 2.1291 3.9676 0.3413 F 1 noname -0.1689 26 C17 -0.0943 -3.0477 -2.2267 C.3 1 noname -0.0278 27 C18 -2.2328 -1.4358 -2.2295 C.3 1 noname -0.0278 28 C19 -1.3061 -2.4260 -2.9982 C.3 1 noname 0.0473 29 C20 -2.1125 -3.4949 -3.5803 C.2 1 noname 0.1365 30 O3 -2.2801 -3.5481 -4.8179 O.2 1 noname -0.2548 31 O4 -2.6770 -4.4258 -2.7820 O.3 1 noname -0.2180 32 H1 7.6595 -4.4499 5.1600 H 1 noname 0.0670 33 H2 3.0240 -4.0356 3.4446 H 1 noname 0.0663 34 H3 2.6630 -2.6051 2.5826 H 1 noname 0.1418 35 H4 1.0454 -1.4020 1.4326 H 1 noname 0.1385 36 H5 2.7495 1.7596 1.6207 H 1 noname 0.0670 37 H6 -0.8424 1.4495 -1.9260 H 1 noname 0.0640 38 H7 1.4020 -1.6595 -1.5784 H 1 noname 0.0435 39 H8 0.5611 -2.6698 -0.2232 H 1 noname 0.0435 40 H9 -1.9681 -1.8922 -0.1485 H 1 noname 0.0435 41 H10 -2.1316 -0.0621 -0.5828 H 1 noname 0.0435 42 H11 0.2452 3.6552 -1.4489 H 1 noname 0.0653 43 H12 0.6932 -3.1887 -2.9669 H 1 noname 0.0288 44 H13 -0.4915 -3.9052 -1.6835 H 1 noname 0.0288 45 H14 -3.1729 -1.9669 -2.0803 H 1 noname 0.0288 46 H15 -2.2153 -0.5094 -2.8036 H 1 noname 0.0288 47 H16 -0.8678 -1.8371 -3.8039 H 1 noname 0.0409 48 H17 -2.5333 -4.1888 -1.8629 H 1 noname 0.2213 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 5 8 2 8 5 9 1 9 6 10 2 10 7 11 1 11 7 10 1 12 9 12 1 13 10 13 1 14 12 14 2 15 12 15 1 16 15 16 1 17 16 17 2 18 16 18 1 19 17 19 1 20 17 20 1 21 18 21 2 22 19 22 1 23 19 23 1 24 20 24 2 25 21 25 1 26 21 24 1 27 22 26 1 28 23 27 1 29 26 28 1 30 27 28 1 31 28 29 1 32 29 30 2 33 29 31 1 34 4 32 1 35 6 33 1 36 9 34 1 37 15 35 1 38 18 36 1 39 20 37 1 40 22 38 1 41 22 39 1 42 23 40 1 43 23 41 1 44 24 42 1 45 26 43 1 46 26 44 1 47 27 45 1 48 27 46 1 49 28 47 1 50 31 48 1 @SUBSTRUCTURE 1 noname 1