@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50442266 69 73 1 SMALL USER_CHARGES @ATOM 1 Cl1 6.2325 -12.5832 3.1130 Cl 1 noname -0.0607 2 C1 7.9044 -12.8261 2.8940 C.2 1 noname 0.0542 3 C2 8.3924 -14.1491 3.0220 C.2 1 noname 0.0560 4 C3 8.8034 -11.7520 2.6150 C.2 1 noname 0.0302 5 F1 7.6093 -15.1720 3.2521 F 1 noname -0.1575 6 C4 9.7634 -14.4090 2.9051 C.2 1 noname 0.0108 7 C5 10.1954 -12.0410 2.5301 C.2 1 noname 0.0006 8 C6 8.2983 -10.3540 2.4261 C.3 1 noname 0.0348 9 C7 10.6593 -13.3619 2.6691 C.2 1 noname -0.0095 10 Cl2 11.3984 -10.8709 2.2751 Cl 1 noname -0.0816 11 S1 8.9873 -9.5009 0.9851 S.3 1 noname -0.1008 12 C8 8.5373 -9.4959 3.6812 C.3 1 noname -0.0487 13 C9 8.4343 -10.1868 -0.5148 C.2 1 noname -0.0049 14 C10 8.7772 -9.5708 -1.7277 C.2 1 noname 0.0423 15 C11 7.6372 -11.3418 -0.5657 C.2 1 noname -0.0121 16 N1 8.3241 -10.0878 -2.8917 N.2 1 noname -0.2602 17 N2 9.5452 -8.4737 -1.7567 N.3 1 noname -0.1131 18 C12 7.1721 -11.9008 -1.7827 C.2 1 noname -0.0369 19 C13 7.5481 -11.1967 -2.9536 C.2 1 noname 0.0046 20 C14 6.3771 -13.1018 -1.8186 C.2 1 noname -0.0230 21 C15 6.2330 -13.9357 -0.6825 C.2 1 noname -0.0317 22 C16 5.7090 -13.5267 -2.9936 C.2 1 noname -0.0317 23 C17 5.4619 -15.1087 -0.7125 C.2 1 noname -0.0129 24 C18 4.9250 -14.6927 -3.0186 C.2 1 noname -0.0129 25 C19 4.7599 -15.4997 -1.8705 C.2 1 noname -0.0100 26 C20 3.9778 -16.6936 -1.9414 C.2 1 noname 0.0148 27 O1 3.7018 -17.1186 -3.0884 O.2 1 noname -0.2950 28 N3 3.5148 -17.4556 -0.8883 N.3 1 noname -0.0679 29 C21 3.1907 -18.8405 -1.0853 C.3 1 noname 0.0076 30 C22 3.2847 -16.9625 0.4386 C.3 1 noname 0.0076 31 C23 1.7326 -19.1305 -0.7072 C.3 1 noname -0.0241 32 C24 1.8456 -17.2484 0.9017 C.3 1 noname -0.0241 33 C25 1.4935 -18.7394 0.7618 C.3 1 noname 0.0121 34 N4 0.0864 -18.9923 1.1458 N.3 1 noname -0.3002 35 C26 -0.2675 -20.4203 1.0688 C.3 1 noname -0.0014 36 C27 -0.1845 -18.6443 2.5489 C.3 1 noname -0.0014 37 C28 -1.4676 -20.6143 2.0029 C.3 1 noname -0.0392 38 C29 -1.4976 -19.3562 2.8729 C.3 1 noname -0.0392 39 H1 10.1163 -15.3630 3.0011 H 1 noname 0.0654 40 H2 7.2242 -10.3389 2.2601 H 1 noname 0.0468 41 H3 11.6553 -13.5768 2.5992 H 1 noname 0.0639 42 H4 8.0402 -9.9489 4.5392 H 1 noname 0.0245 43 H5 9.6002 -9.3958 3.8932 H 1 noname 0.0245 44 H6 8.1182 -8.5028 3.5162 H 1 noname 0.0245 45 H7 7.3751 -11.7638 0.3183 H 1 noname 0.0642 46 H8 9.7692 -8.0667 -2.6076 H 1 noname 0.1258 47 H9 9.8812 -8.0927 -0.9306 H 1 noname 0.1258 48 H10 7.2670 -11.5207 -3.8776 H 1 noname 0.0846 49 H11 6.7190 -13.7247 0.1874 H 1 noname 0.0629 50 H12 5.7620 -12.9816 -3.8526 H 1 noname 0.0629 51 H13 5.4569 -15.6916 0.1235 H 1 noname 0.0630 52 H14 4.4599 -14.9427 -3.8925 H 1 noname 0.0630 53 H15 3.8397 -19.4405 -0.4453 H 1 noname 0.0436 54 H16 3.3476 -19.1705 -2.1143 H 1 noname 0.0436 55 H17 3.3927 -15.8814 0.5087 H 1 noname 0.0436 56 H18 3.9837 -17.4394 1.1277 H 1 noname 0.0436 57 H19 1.0676 -18.5584 -1.3552 H 1 noname 0.0296 58 H20 1.5416 -20.1934 -0.8452 H 1 noname 0.0296 59 H21 1.7556 -16.9434 1.9448 H 1 noname 0.0296 60 H22 1.1546 -16.6574 0.2997 H 1 noname 0.0296 61 H23 2.1625 -19.3223 1.3988 H 1 noname 0.0468 62 H24 -0.5316 -20.6993 0.0489 H 1 noname 0.0430 63 H25 0.5603 -21.0402 1.4179 H 1 noname 0.0430 64 H26 -0.2955 -17.5672 2.6749 H 1 noname 0.0430 65 H27 0.6073 -19.0192 3.1999 H 1 noname 0.0430 66 H28 -1.3297 -21.5052 2.6160 H 1 noname 0.0280 67 H29 -2.3917 -20.6952 1.4279 H 1 noname 0.0280 68 H30 -2.3387 -18.7262 2.5820 H 1 noname 0.0280 69 H31 -1.5597 -19.6032 3.9330 H 1 noname 0.0280 @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 4 8 1 8 6 9 2 9 6 39 1 10 7 10 1 11 7 9 1 12 8 11 1 13 8 12 1 14 8 40 1 15 9 41 1 16 11 13 1 17 12 42 1 18 12 43 1 19 12 44 1 20 13 14 2 21 13 15 1 22 14 16 1 23 14 17 1 24 15 18 2 25 15 45 1 26 16 19 2 27 17 46 1 28 17 47 1 29 18 20 1 30 18 19 1 31 19 48 1 32 20 21 2 33 20 22 1 34 21 23 1 35 21 49 1 36 22 24 2 37 22 50 1 38 23 25 2 39 23 51 1 40 24 25 1 41 24 52 1 42 25 26 1 43 26 27 2 44 26 28 1 45 28 29 1 46 28 30 1 47 29 31 1 48 29 53 1 49 29 54 1 50 30 32 1 51 30 55 1 52 30 56 1 53 31 33 1 54 31 57 1 55 31 58 1 56 32 33 1 57 32 59 1 58 32 60 1 59 33 34 1 60 33 61 1 61 34 35 1 62 34 36 1 63 35 37 1 64 35 62 1 65 35 63 1 66 36 38 1 67 36 64 1 68 36 65 1 69 37 38 1 70 37 66 1 71 37 67 1 72 38 68 1 73 38 69 1 @SUBSTRUCTURE 1 noname 1