@MOLECULE DB02331 58 62 1 SMALL USER_CHARGES @ATOM 1 Cl1 9.9110 6.7224 1.2769 Cl 1 noname -0.0707 2 C1 8.3558 7.3650 1.3956 C.2 1 noname 0.0368 3 C2 7.2616 6.6198 0.9717 C.2 1 noname 0.0212 4 C3 8.1684 8.6397 1.9172 C.2 1 noname 0.0170 5 C4 7.4490 5.3451 0.4501 C.2 1 noname 0.0278 6 C5 5.9802 7.1493 1.0695 C.2 1 noname 0.0008 7 C6 6.8869 9.1692 2.0150 C.2 1 noname 0.0108 8 O1 8.6014 4.8689 0.3621 O.2 1 noname -0.2921 9 N1 6.3942 4.6267 0.0415 N.3 1 noname -0.0535 10 C7 5.7928 8.4240 1.5911 C.2 1 noname -0.0128 11 Cl2 6.6596 10.7163 2.6481 Cl 1 noname -0.0791 12 C8 6.4291 3.2190 0.1143 C.3 1 noname 0.1075 13 C9 5.2494 5.2784 -0.4613 C.3 1 noname 0.0416 14 C10 7.2778 2.8103 1.2298 C.2 1 noname 0.1443 15 C11 6.9949 2.6547 -1.1905 C.3 1 noname -0.0021 16 C12 4.2484 4.2839 -0.8361 C.2 1 noname 0.0326 17 O2 6.9940 3.1659 2.3940 O.2 1 noname -0.2492 18 O3 8.3690 2.0483 1.0038 O.3 1 noname -0.2137 19 C13 7.0311 1.1971 -1.1151 C.2 1 noname -0.0540 20 S1 3.4582 3.0711 0.1813 S.3 1 noname -0.1922 21 C14 3.6685 4.0488 -2.1001 C.2 1 noname -0.0108 22 C15 6.3167 0.4358 -2.0327 C.2 1 noname -0.0566 23 C16 7.7800 0.5707 -0.1257 C.2 1 noname -0.0566 24 C17 2.6447 2.1591 -1.0792 C.2 1 noname 0.0424 25 C18 2.7803 2.9605 -2.2335 C.2 1 noname 0.0002 26 C19 6.3511 -0.9519 -1.9610 C.2 1 noname -0.0604 27 C20 7.8144 -0.8170 -0.0539 C.2 1 noname -0.0604 28 C21 2.2879 0.8118 -0.9695 C.2 1 noname 0.0669 29 C22 7.1000 -1.5783 -0.9716 C.2 1 noname -0.0616 30 O4 2.3463 0.1279 0.2029 O.3 1 noname -0.3511 31 C23 2.1056 -0.0520 -2.0556 C.2 1 noname 0.0242 32 C24 2.1864 -1.1816 -0.0952 C.2 1 noname 0.0343 33 C25 2.0669 -1.3196 -1.4964 C.2 1 noname 0.0074 34 C26 2.1180 -2.3198 0.7643 C.2 1 noname -0.0056 35 C27 1.9165 -2.5652 -2.1517 C.2 1 noname -0.0330 36 C28 1.9495 -3.5870 0.1274 C.2 1 noname -0.0437 37 C29 1.8592 -3.7101 -1.2962 C.2 1 noname -0.0522 38 H1 9.0264 9.2241 2.2496 H 1 noname 0.0654 39 H2 5.1222 6.5649 0.7371 H 1 noname 0.0631 40 H3 4.7879 8.8392 1.6678 H 1 noname 0.0638 41 H4 5.4062 2.8967 0.3086 H 1 noname 0.0584 42 H5 4.8401 5.8558 0.3677 H 1 noname 0.0495 43 H6 5.5641 5.7837 -1.3744 H 1 noname 0.0495 44 H7 6.2906 2.8963 -1.9865 H 1 noname 0.0337 45 H8 8.0335 2.9769 -1.2654 H 1 noname 0.0337 46 H9 8.7519 1.7809 1.8426 H 1 noname 0.2213 47 H10 3.9003 4.6903 -2.9503 H 1 noname 0.0634 48 H11 5.7294 0.9270 -2.8086 H 1 noname 0.0625 49 H12 8.3402 1.1677 0.5939 H 1 noname 0.0625 50 H13 2.2403 2.7545 -3.1577 H 1 noname 0.0638 51 H14 5.7909 -1.5489 -2.6806 H 1 noname 0.0622 52 H15 8.4016 -1.3082 0.7220 H 1 noname 0.0622 53 H16 7.1270 -2.6665 -0.9153 H 1 noname 0.0622 54 H17 2.0136 0.2069 -3.1104 H 1 noname 0.0658 55 H18 2.1904 -2.2265 1.8479 H 1 noname 0.0650 56 H19 1.8496 -2.6376 -3.2372 H 1 noname 0.0629 57 H20 1.8883 -4.4837 0.7441 H 1 noname 0.0623 58 H21 1.7441 -4.6993 -1.7394 H 1 noname 0.0622 @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 12 9 1 13 9 13 1 14 12 14 1 15 12 15 1 16 13 16 1 17 14 17 2 18 14 18 1 19 15 19 1 20 16 20 1 21 16 21 2 22 19 22 2 23 19 23 1 24 20 24 1 25 21 25 1 26 22 26 1 27 23 27 2 28 24 28 1 29 24 25 2 30 26 29 2 31 27 29 1 32 28 30 1 33 28 31 2 34 30 32 1 35 31 33 1 36 32 34 1 37 32 33 2 38 33 35 1 39 34 36 2 40 35 37 2 41 36 37 1 42 4 38 1 43 6 39 1 44 10 40 1 45 12 41 1 46 13 42 1 47 13 43 1 48 15 44 1 49 15 45 1 50 18 46 1 51 21 47 1 52 22 48 1 53 23 49 1 54 25 50 1 55 26 51 1 56 27 52 1 57 29 53 1 58 31 54 1 59 34 55 1 60 35 56 1 61 36 57 1 62 37 58 1 @SUBSTRUCTURE 1 noname 1