@MOLECULE DB07521 62 65 1 SMALL USER_CHARGES @ATOM 1 Cl1 2.4028 0.4979 1.0125 Cl 1 noname -0.0834 2 C1 1.7692 0.5361 -0.5505 C.2 1 noname -0.0053 3 C2 0.3885 0.8206 -0.7407 C.2 1 noname -0.0046 4 C3 2.6277 0.2820 -1.6658 C.2 1 noname -0.0161 5 C4 -0.1321 0.8463 -2.0813 C.2 1 noname 0.0001 6 C5 2.1453 0.2872 -3.0094 C.2 1 noname -0.0127 7 C6 0.7610 0.5636 -3.1591 C.2 1 noname 0.0188 8 C7 -1.4650 1.1438 -2.4963 C.2 1 noname -0.0002 9 S1 -0.2298 0.6515 -4.6081 S.3 1 noname -0.2134 10 C8 -1.7772 1.0706 -3.8580 C.2 1 noname 0.0252 11 C9 -2.5380 1.5977 -1.5947 C.3 1 noname 0.0221 12 N1 -2.2939 3.0145 -1.3138 N.3 1 noname -0.3113 13 C10 -3.0889 3.3183 -0.1402 C.3 1 noname 0.0085 14 C11 -3.2519 4.8368 0.0086 C.3 1 noname 0.0151 15 N2 -4.3727 5.1757 0.9180 N.3 1 noname -0.2535 16 C12 -4.1112 6.5514 1.4438 C.3 1 noname 0.1614 17 C13 -5.7089 4.8430 0.2820 C.3 1 noname 0.1005 18 O1 -3.4126 6.5007 2.6852 O.3 1 noname -0.3713 19 C14 -5.3363 7.3493 1.5216 C.2 1 noname -0.0527 20 Cl2 -6.7009 4.1134 1.5419 Cl 1 noname -0.1041 21 C15 -6.4649 6.0568 -0.3107 C.3 1 noname 0.0310 22 N3 -5.4452 8.1741 2.5072 N.2 1 noname -0.2534 23 N4 -6.2986 7.1903 0.5550 N.3 1 noname -0.1172 24 C16 -6.5104 9.0242 2.6302 C.3 1 noname 0.0421 25 C17 -6.5543 9.8321 3.9198 C.3 1 noname -0.0179 26 C18 -7.9332 10.5078 4.0008 C.3 1 noname 0.0086 27 N5 -7.9010 11.5316 5.1193 N.3 1 noname -0.3138 28 C19 -9.1229 9.4664 4.0930 C.3 1 noname -0.0376 29 C20 -9.1544 11.7916 5.8890 C.3 1 noname -0.0045 30 C21 -9.4985 9.1958 5.5708 C.3 1 noname -0.0506 31 C22 -9.9041 10.4908 6.3380 C.3 1 noname -0.0406 32 H1 -0.2539 1.0139 0.1184 H 1 noname 0.0645 33 H2 3.6832 0.0778 -1.4861 H 1 noname 0.0638 34 H3 2.7918 0.0929 -3.8652 H 1 noname 0.0638 35 H4 -2.7969 1.2602 -4.1934 H 1 noname 0.0743 36 H5 -3.4755 1.5357 -2.1473 H 1 noname 0.0479 37 H6 -2.4229 1.0584 -0.6545 H 1 noname 0.0479 38 H7 -1.6994 3.6514 -1.8246 H 1 noname 0.1226 39 H8 -4.0753 2.8983 -0.3368 H 1 noname 0.0441 40 H9 -2.5052 2.9643 0.7096 H 1 noname 0.0441 41 H10 -2.3514 5.2068 0.4989 H 1 noname 0.0445 42 H11 -3.5379 5.2234 -0.9696 H 1 noname 0.0445 43 H12 -3.4416 7.0854 0.7696 H 1 noname 0.0859 44 H13 -5.4271 4.2838 -0.6102 H 1 noname 0.0656 45 H14 -3.2716 5.5848 2.9359 H 1 noname 0.2127 46 H15 -5.9804 6.3325 -1.2474 H 1 noname 0.0461 47 H16 -7.5313 5.8320 -0.2943 H 1 noname 0.0461 48 H17 -6.9355 7.9700 0.4744 H 1 noname 0.1295 49 H18 -6.3694 9.7251 1.8075 H 1 noname 0.0515 50 H19 -7.3691 8.3529 2.6332 H 1 noname 0.0515 51 H20 -6.4924 9.1209 4.7435 H 1 noname 0.0301 52 H21 -5.8102 10.6231 3.8256 H 1 noname 0.0301 53 H22 -8.1128 11.0700 3.0844 H 1 noname 0.0465 54 H23 -7.0554 12.0340 5.3489 H 1 noname 0.1224 55 H24 -9.9945 9.9396 3.6408 H 1 noname 0.0282 56 H25 -8.7491 8.5219 3.6977 H 1 noname 0.0282 57 H26 -8.8256 12.2944 6.7985 H 1 noname 0.0428 58 H27 -9.8116 12.3070 5.1885 H 1 noname 0.0428 59 H28 -10.3888 8.5676 5.5432 H 1 noname 0.0267 60 H29 -8.5892 8.8316 6.0490 H 1 noname 0.0267 61 H30 -9.6056 10.3211 7.3725 H 1 noname 0.0279 62 H31 -10.9534 10.6565 6.0937 H 1 noname 0.0279 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 2 6 5 7 2 7 5 8 1 8 6 7 1 9 7 9 1 10 8 10 2 11 8 11 1 12 9 10 1 13 11 12 1 14 12 13 1 15 13 14 1 16 14 15 1 17 15 16 1 18 15 17 1 19 16 18 1 20 16 19 1 21 17 20 1 22 17 21 1 23 19 22 2 24 19 23 1 25 21 23 1 26 22 24 1 27 24 25 1 28 26 25 1 29 26 27 1 30 26 28 1 31 27 29 1 32 28 30 1 33 29 31 1 34 30 31 1 35 3 32 1 36 4 33 1 37 6 34 1 38 10 35 1 39 11 36 1 40 11 37 1 41 12 38 1 42 13 39 1 43 13 40 1 44 14 41 1 45 14 42 1 46 16 43 1 47 17 44 1 48 18 45 1 49 21 46 1 50 21 47 1 51 23 48 1 52 24 49 1 53 24 50 1 54 25 51 1 55 25 52 1 56 26 53 1 57 27 54 1 58 28 55 1 59 28 56 1 60 29 57 1 61 29 58 1 62 30 59 1 63 30 60 1 64 31 61 1 65 31 62 1 @SUBSTRUCTURE 1 noname 1