@MOLECULE DB03084 63 67 1 SMALL USER_CHARGES @ATOM 1 Cl1 -4.0109 0.5812 0.3667 Cl 1 noname -0.0720 2 C1 -4.5666 -0.6154 1.4355 C.2 1 noname 0.0271 3 C2 -5.8747 -1.2061 1.3536 C.2 1 noname 0.0298 4 C3 -3.6567 -1.0595 2.4417 C.2 1 noname 0.0115 5 Cl2 -7.0128 -0.7624 0.1736 Cl 1 noname -0.0714 6 C4 -6.2899 -2.2202 2.2570 C.2 1 noname -0.0103 7 C5 -4.0225 -2.0956 3.3332 C.2 1 noname -0.0168 8 C6 -5.3420 -2.6374 3.2304 C.2 1 noname -0.0184 9 C7 -3.1369 -2.6331 4.3469 C.2 1 noname 0.0472 10 N1 -3.5897 -2.8306 5.5993 N.2 1 noname -0.2259 11 C8 -1.7942 -3.1053 4.2969 C.2 1 noname -0.0591 12 C9 -2.7130 -3.5295 6.3258 C.2 1 noname -0.0276 13 N2 -1.6421 -3.7700 5.5059 N.3 1 noname -0.0296 14 C10 -0.7624 -2.9931 3.2698 C.2 1 noname 0.0357 15 C11 -2.9638 -3.9144 7.7576 C.3 1 noname 0.0595 16 C12 -0.5710 -4.6321 5.9080 C.3 1 noname -0.0507 17 N3 0.4380 -3.5616 3.5917 N.2 1 noname -0.2242 18 C13 -0.8059 -2.3370 1.9984 C.2 1 noname -0.0182 19 C14 -2.9858 -5.4765 7.8743 C.3 1 noname -0.0307 20 C15 -2.0104 -3.1190 8.7121 C.3 1 noname -0.0307 21 C16 0.5026 -3.8631 6.7075 C.3 1 noname -0.0398 22 C17 1.5681 -3.6219 2.8259 C.2 1 noname 0.0883 23 C18 0.3384 -2.4074 1.1566 C.2 1 noname 0.0139 24 C19 -2.0954 -6.0956 8.9873 C.3 1 noname -0.0014 25 C20 -1.2241 -3.9527 9.7530 C.3 1 noname -0.0014 26 C21 1.0807 -2.7438 5.8392 C.3 1 noname -0.0639 27 N4 1.4708 -3.0620 1.5872 N.2 1 noname -0.2411 28 N5 2.7226 -4.1787 3.3143 N.3 1 noname -0.0676 29 N6 -0.8704 -5.3057 9.2507 N.3 1 noname -0.3062 30 C22 3.2344 -3.8710 4.6087 C.3 1 noname 0.0143 31 C23 -0.0501 -5.9956 10.2450 C.3 1 noname -0.0133 32 C24 4.5980 -4.5240 4.8795 C.3 1 noname -0.0358 33 C25 3.3606 -5.0554 5.5763 C.3 1 noname -0.0358 34 H1 -2.6712 -0.6021 2.5302 H 1 noname 0.0645 35 H2 -7.2873 -2.6570 2.2057 H 1 noname 0.0638 36 H3 -5.6426 -3.4132 3.9346 H 1 noname 0.0630 37 H4 -3.9599 -3.5926 8.0615 H 1 noname 0.0383 38 H5 -1.0297 -5.3564 6.5811 H 1 noname 0.0473 39 H6 -0.1139 -4.9668 4.9768 H 1 noname 0.0473 40 H7 -1.6944 -1.7937 1.6770 H 1 noname 0.0662 41 H8 -4.0082 -5.7328 8.1521 H 1 noname 0.0287 42 H9 -2.5672 -5.8439 6.9374 H 1 noname 0.0287 43 H10 -1.2488 -2.6828 8.0658 H 1 noname 0.0287 44 H11 -2.6610 -2.4724 9.3010 H 1 noname 0.0287 45 H12 -0.0077 -3.3795 7.5405 H 1 noname 0.0280 46 H13 1.3171 -4.5617 6.8988 H 1 noname 0.0280 47 H14 0.3476 -1.9524 0.1661 H 1 noname 0.0841 48 H15 -2.6680 -6.0505 9.9137 H 1 noname 0.0430 49 H16 -1.7402 -7.0554 8.6123 H 1 noname 0.0430 50 H17 -0.2722 -3.4456 9.9105 H 1 noname 0.0430 51 H18 -1.8961 -4.1239 10.5940 H 1 noname 0.0430 52 H19 1.4857 -1.9599 6.4792 H 1 noname 0.0231 53 H20 1.8749 -3.1455 5.2100 H 1 noname 0.0231 54 H21 0.2935 -2.3286 5.2100 H 1 noname 0.0231 55 H22 3.2051 -4.8277 2.7092 H 1 noname 0.1315 56 H23 2.7823 -2.8795 4.6346 H 1 noname 0.0469 57 H24 -0.3811 -5.7172 11.2455 H 1 noname 0.0394 58 H25 -0.1517 -7.0731 10.1154 H 1 noname 0.0394 59 H26 0.9940 -5.7110 10.1154 H 1 noname 0.0394 60 H27 4.9902 -5.1485 4.0768 H 1 noname 0.0283 61 H28 5.2803 -3.9498 5.5062 H 1 noname 0.0283 62 H29 3.2760 -4.8108 6.6352 H 1 noname 0.0283 63 H30 2.9858 -6.0095 5.2057 H 1 noname 0.0283 @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 6 8 2 8 7 9 1 9 7 8 1 10 9 10 1 11 9 11 2 12 10 12 2 13 11 13 1 14 11 14 1 15 12 15 1 16 12 13 1 17 13 16 1 18 14 17 2 19 14 18 1 20 15 19 1 21 15 20 1 22 16 21 1 23 17 22 1 24 18 23 2 25 19 24 1 26 20 25 1 27 21 26 1 28 22 27 2 29 22 28 1 30 23 27 1 31 24 29 1 32 25 29 1 33 28 30 1 34 29 31 1 35 30 32 1 36 30 33 1 37 32 33 1 38 4 34 1 39 6 35 1 40 8 36 1 41 15 37 1 42 16 38 1 43 16 39 1 44 18 40 1 45 19 41 1 46 19 42 1 47 20 43 1 48 20 44 1 49 21 45 1 50 21 46 1 51 23 47 1 52 24 48 1 53 24 49 1 54 25 50 1 55 25 51 1 56 26 52 1 57 26 53 1 58 26 54 1 59 28 55 1 60 30 56 1 61 31 57 1 62 31 58 1 63 31 59 1 64 32 60 1 65 32 61 1 66 33 62 1 67 33 63 1 @SUBSTRUCTURE 1 noname 1