@MOLECULE DB07321 46 49 1 SMALL USER_CHARGES @ATOM 1 Cl1 4.8631 2.8130 1.8487 Cl 1 noname -0.0644 2 C1 3.3990 3.2978 2.5322 C.2 1 noname 0.0592 3 C2 2.2154 3.1473 1.8190 C.2 1 noname 0.0578 4 C3 3.3761 3.8478 3.8085 C.2 1 noname 0.0040 5 S1 2.2439 2.4628 0.2304 S 1 noname -0.0709 6 C4 1.0090 3.5468 2.3821 C.2 1 noname 0.0539 7 C5 2.1697 4.2472 4.3717 C.2 1 noname 0.0115 8 O1 3.1482 3.3629 -0.7184 O.2 1 noname -0.1908 9 O2 0.7639 2.4039 -0.3479 O.2 1 noname -0.1908 10 N1 2.8797 0.9094 0.3013 N.3 1 noname 0.1456 11 C6 0.9862 4.0967 3.6585 C.2 1 noname 0.0121 12 C7 2.8252 0.3486 -0.9145 C.2 1 noname 0.1435 13 Cl2 -0.4780 4.5815 4.3420 Cl 1 noname -0.0815 14 O3 2.3311 0.9521 -2.0217 O.3 1 noname -0.3249 15 N2 3.2553 -0.8976 -1.2074 N.2 1 noname -0.1862 16 C8 2.4634 0.0712 -3.0494 C.2 1 noname 0.0475 17 C9 3.0331 -1.0951 -2.5175 C.2 1 noname 0.0554 18 C10 2.1250 0.1936 -4.4341 C.2 1 noname 0.0314 19 C11 3.2753 -2.2257 -3.3453 C.2 1 noname 0.0288 20 C12 1.5716 1.4075 -4.9518 C.2 1 noname -0.0183 21 C13 2.3713 -0.9724 -5.2460 C.2 1 noname 0.0059 22 C14 2.9317 -2.1692 -4.7230 C.2 1 noname 0.0252 23 C15 1.9248 2.6848 -4.4025 C.2 1 noname 0.0237 24 C16 0.6266 1.4271 -6.0388 C.2 1 noname -0.0124 25 O4 3.1347 -3.2371 -5.5236 O.3 1 noname -0.2746 26 N3 1.3546 3.8240 -4.9183 N.2 1 noname -0.2218 27 C17 0.0461 2.6077 -6.5887 C.2 1 noname 0.0090 28 C18 1.9780 -4.0607 -5.5165 C.3 1 noname 0.0423 29 C19 0.4571 3.8112 -5.9658 C.2 1 noname 0.0638 30 O5 -0.0450 4.9825 -6.4110 O.3 1 noname -0.2440 31 C20 -1.2341 5.2893 -5.6979 C.3 1 noname 0.0440 32 H1 4.3042 3.9658 4.3678 H 1 noname 0.0639 33 H2 0.0809 3.4287 1.8228 H 1 noname 0.0655 34 H3 2.1518 4.6785 5.3726 H 1 noname 0.0638 35 H4 3.2746 0.3416 1.0373 H 1 noname 0.1543 36 H5 3.7208 -3.1284 -2.9271 H 1 noname 0.0673 37 H6 2.1217 -0.9478 -6.3068 H 1 noname 0.0657 38 H7 2.6355 2.7909 -3.5829 H 1 noname 0.0846 39 H8 0.3280 0.4756 -6.4788 H 1 noname 0.0631 40 H9 -0.6576 2.5915 -7.4210 H 1 noname 0.0667 41 H10 1.6862 -4.2684 -4.4870 H 1 noname 0.0535 42 H11 1.1637 -3.5479 -6.0285 H 1 noname 0.0535 43 H12 2.1961 -4.9979 -6.0285 H 1 noname 0.0535 44 H13 -1.0386 5.2389 -4.6268 H 1 noname 0.0535 45 H14 -1.5658 6.2941 -5.9598 H 1 noname 0.0535 46 H15 -2.0105 4.5706 -5.9598 H 1 noname 0.0535 @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 2 9 5 10 1 10 6 11 2 11 7 11 1 12 10 12 1 13 11 13 1 14 12 14 1 15 12 15 2 16 14 16 1 17 15 17 1 18 16 18 1 19 16 17 2 20 17 19 1 21 18 20 1 22 18 21 2 23 19 22 2 24 20 23 2 25 20 24 1 26 21 22 1 27 22 25 1 28 23 26 1 29 24 27 2 30 25 28 1 31 26 29 2 32 27 29 1 33 29 30 1 34 30 31 1 35 4 32 1 36 6 33 1 37 7 34 1 38 10 35 1 39 19 36 1 40 21 37 1 41 23 38 1 42 24 39 1 43 27 40 1 44 28 41 1 45 28 42 1 46 28 43 1 47 31 44 1 48 31 45 1 49 31 46 1 @SUBSTRUCTURE 1 noname 1