@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50446619 81 86 1 SMALL USER_CHARGES @ATOM 1 Cl1 43.3003 -2.9116 9.1072 Cl 1 noname -0.0634 2 C1 42.4713 -2.8795 7.6282 C.2 1 noname 0.0465 3 C2 41.7692 -1.7324 7.1933 C.2 1 noname 0.0585 4 C3 42.4862 -4.0335 6.8203 C.2 1 noname 0.0216 5 F1 41.7261 -0.6373 7.9053 F 1 noname -0.1575 6 C4 41.0891 -1.7534 5.9623 C.2 1 noname 0.0107 7 C5 41.8052 -4.0535 5.5873 C.2 1 noname -0.0096 8 C6 41.1041 -2.9084 5.1633 C.2 1 noname -0.0081 9 N1 41.8201 -5.1755 4.8113 N.3 1 noname -0.0957 10 C7 42.8180 -5.3504 3.8823 C.2 1 noname 0.0966 11 C8 40.8380 -6.1355 4.9544 C.2 1 noname 0.0462 12 O1 43.7320 -4.5144 3.7024 O.2 1 noname -0.2614 13 N2 42.8400 -6.4634 3.1174 N.3 1 noname 0.0972 14 O2 39.8459 -5.9614 5.8694 O.3 1 noname -0.2626 15 C9 40.8380 -7.3015 4.1684 C.2 1 noname 0.0907 16 C10 41.8969 -7.4283 3.2314 C.2 1 noname 0.0881 17 C11 39.8199 -8.2724 4.3264 C.2 1 noname 0.0597 18 O3 42.0169 -8.4153 2.4745 O.2 1 noname -0.2815 19 N3 39.7828 -9.3724 3.6094 N.2 1 noname -0.2315 20 C12 38.9158 -10.3743 3.6195 C.2 1 noname 0.0057 21 C13 37.8137 -10.4793 4.4976 C.2 1 noname 0.0409 22 C14 39.1237 -11.3933 2.6725 C.2 1 noname -0.0130 23 C15 36.9416 -11.5813 4.4236 C.2 1 noname 0.0669 24 C16 38.2527 -12.4923 2.5955 C.2 1 noname 0.0039 25 F2 35.9296 -11.6422 5.2457 F 1 noname -0.1530 26 C17 37.1536 -12.6033 3.4766 C.2 1 noname 0.0544 27 O4 36.2505 -13.6382 3.4407 O.3 1 noname -0.1899 28 C18 36.4585 -14.8332 2.8067 C.2 1 noname 0.0164 29 C19 35.6134 -15.2262 1.7467 C.2 1 noname 0.0038 30 C20 37.4935 -15.6892 3.2318 C.2 1 noname -0.0059 31 C21 35.8544 -16.4732 1.1188 C.2 1 noname 0.0407 32 C22 34.5503 -14.4191 1.2907 C.2 1 noname 0.0234 33 C23 37.6824 -16.9152 2.5788 C.2 1 noname -0.0051 34 N4 36.8683 -17.2631 1.5528 N.2 1 noname -0.2634 35 C24 35.0473 -16.8911 0.0478 C.2 1 noname 0.0346 36 C25 33.7322 -14.8391 0.2207 C.2 1 noname 0.0426 37 C26 33.9902 -16.0761 -0.4021 C.2 1 noname 0.0550 38 O5 32.6922 -14.0940 -0.2631 O.3 1 noname -0.2657 39 O6 33.1921 -16.4630 -1.4331 O.3 1 noname -0.2611 40 C27 32.4121 -12.7659 0.1888 C.3 1 noname 0.0424 41 C28 33.7751 -16.8420 -2.6831 C.3 1 noname 0.0547 42 C29 32.6680 -16.9940 -3.7381 C.3 1 noname -0.0162 43 C30 31.7290 -15.7739 -3.7450 C.3 1 noname 0.0004 44 N5 32.4850 -14.5028 -3.7860 N.3 1 noname -0.3031 45 C31 33.0389 -14.2558 -5.1339 C.3 1 noname -0.0018 46 C32 31.6099 -13.3848 -3.3809 C.3 1 noname -0.0018 47 C33 33.8839 -12.9737 -5.1379 C.3 1 noname -0.0403 48 C34 32.4199 -12.0827 -3.3058 C.3 1 noname -0.0403 49 C35 33.0429 -11.7757 -4.6739 C.3 1 noname -0.0509 50 H1 42.9921 -4.8675 7.1243 H 1 noname 0.0656 51 H2 40.5801 -0.9273 5.6443 H 1 noname 0.0654 52 H3 40.6050 -2.9133 4.2733 H 1 noname 0.0640 53 H4 43.5500 -6.5743 2.4674 H 1 noname 0.1418 54 H5 39.8949 -5.1293 6.3845 H 1 noname 0.2193 55 H6 39.0888 -8.1064 5.0215 H 1 noname 0.0849 56 H7 37.6377 -9.7542 5.1916 H 1 noname 0.0677 57 H8 39.9137 -11.3353 2.0275 H 1 noname 0.0646 58 H9 38.4206 -13.2093 1.8896 H 1 noname 0.0652 59 H10 38.1014 -15.4201 4.0058 H 1 noname 0.0666 60 H11 34.3723 -13.5191 1.7378 H 1 noname 0.0659 61 H12 38.4304 -17.5441 2.8739 H 1 noname 0.0840 62 H13 35.2273 -17.7881 -0.4031 H 1 noname 0.0674 63 H14 33.2641 -12.1129 -0.0070 H 1 noname 0.0535 64 H15 32.1881 -12.7659 1.2569 H 1 noname 0.0535 65 H16 31.5451 -12.3839 -0.3500 H 1 noname 0.0535 66 H17 34.3070 -17.7890 -2.5851 H 1 noname 0.0572 67 H18 34.4731 -16.0720 -3.0181 H 1 noname 0.0572 68 H19 32.0810 -17.8850 -3.5130 H 1 noname 0.0303 69 H20 33.1230 -17.1160 -4.7200 H 1 noname 0.0303 70 H21 31.1369 -15.8129 -2.8279 H 1 noname 0.0431 71 H22 31.0489 -15.8409 -4.5960 H 1 noname 0.0431 72 H23 32.2299 -14.1617 -5.8609 H 1 noname 0.0430 73 H24 33.6819 -15.0848 -5.4279 H 1 noname 0.0430 74 H25 30.7918 -13.2657 -4.0949 H 1 noname 0.0430 75 H26 31.1909 -13.5867 -2.3948 H 1 noname 0.0430 76 H27 34.7329 -13.1017 -4.4659 H 1 noname 0.0279 77 H28 34.2529 -12.7867 -6.1469 H 1 noname 0.0279 78 H29 33.2108 -12.1936 -2.5628 H 1 noname 0.0279 79 H30 31.7648 -11.2626 -3.0108 H 1 noname 0.0279 80 H31 32.2508 -11.5826 -5.3988 H 1 noname 0.0267 81 H32 33.6788 -10.8936 -4.5948 H 1 noname 0.0267 @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 50 1 8 6 8 2 9 6 51 1 10 7 9 1 11 7 8 1 12 8 52 1 13 9 10 1 14 9 11 1 15 10 12 2 16 10 13 1 17 11 14 1 18 11 15 2 19 13 16 1 20 13 53 1 21 14 54 1 22 15 17 1 23 15 16 1 24 16 18 2 25 17 19 2 26 17 55 1 27 19 20 1 28 20 21 2 29 20 22 1 30 21 23 1 31 21 56 1 32 22 24 2 33 22 57 1 34 23 25 1 35 23 26 2 36 24 26 1 37 24 58 1 38 26 27 1 39 27 28 1 40 28 29 1 41 28 30 2 42 29 31 1 43 29 32 2 44 30 33 1 45 30 59 1 46 31 34 1 47 31 35 2 48 32 36 1 49 32 60 1 50 33 34 2 51 33 61 1 52 35 37 1 53 35 62 1 54 36 38 1 55 36 37 2 56 37 39 1 57 38 40 1 58 39 41 1 59 40 63 1 60 40 64 1 61 40 65 1 62 41 42 1 63 41 66 1 64 41 67 1 65 42 43 1 66 42 68 1 67 42 69 1 68 43 44 1 69 43 70 1 70 43 71 1 71 44 45 1 72 44 46 1 73 45 47 1 74 45 72 1 75 45 73 1 76 46 48 1 77 46 74 1 78 46 75 1 79 47 49 1 80 47 76 1 81 47 77 1 82 48 49 1 83 48 78 1 84 48 79 1 85 49 80 1 86 49 81 1 @SUBSTRUCTURE 1 noname 1