@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50446588 83 88 1 SMALL USER_CHARGES @ATOM 1 Cl1 50.9917 -10.2512 3.4384 Cl 1 noname -0.0634 2 C1 49.6877 -9.4242 2.7365 C.2 1 noname 0.0465 3 C2 49.8146 -8.7412 1.5065 C.2 1 noname 0.0585 4 C3 48.4477 -9.4262 3.4055 C.2 1 noname 0.0216 5 F1 50.9416 -8.7112 0.8456 F 1 noname -0.1575 6 C4 48.7056 -8.0681 0.9616 C.2 1 noname 0.0107 7 C5 47.3367 -8.7521 2.8596 C.2 1 noname -0.0096 8 C6 47.4726 -8.0741 1.6326 C.2 1 noname -0.0081 9 N1 46.1367 -8.7741 3.5066 N.3 1 noname -0.0957 10 C7 45.8546 -7.8301 4.4656 C.2 1 noname 0.0966 11 C8 45.2046 -9.7480 3.2086 C.2 1 noname 0.0462 12 O1 46.6575 -6.9220 4.7787 O.2 1 noname -0.2614 13 N2 44.6696 -7.8590 5.1157 N.3 1 noname 0.0972 14 O2 45.4796 -10.6820 2.2587 O.3 1 noname -0.2626 15 C9 43.9656 -9.8020 3.8717 C.2 1 noname 0.0907 16 C10 43.7336 -8.8010 4.8537 C.2 1 noname 0.0881 17 C11 43.0276 -10.8099 3.5507 C.2 1 noname 0.0597 18 O3 42.6745 -8.7349 5.5157 O.2 1 noname -0.2815 19 N3 41.8646 -10.9089 4.1547 N.2 1 noname -0.2315 20 C12 40.8786 -11.7718 3.9558 C.2 1 noname 0.0057 21 C13 40.7705 -12.6207 2.8308 C.2 1 noname 0.0409 22 C14 39.8605 -11.8058 4.9258 C.2 1 noname -0.0130 23 C15 39.6715 -13.4867 2.6849 C.2 1 noname 0.0669 24 C16 38.7615 -12.6697 4.7849 C.2 1 noname 0.0039 25 F2 39.5994 -14.2246 1.6119 F 1 noname -0.1530 26 C17 38.6585 -13.5226 3.6729 C.2 1 noname 0.0544 27 O4 37.5304 -14.2976 3.5960 O.3 1 noname -0.1899 28 C18 37.5184 -15.5965 3.1670 C.2 1 noname 0.0164 29 C19 36.6173 -15.9864 2.1531 C.2 1 noname 0.0038 30 C20 38.3693 -16.5554 3.7521 C.2 1 noname -0.0059 31 C21 36.6113 -17.3424 1.7372 C.2 1 noname 0.0407 32 C22 35.7343 -15.0754 1.5372 C.2 1 noname 0.0234 33 C23 38.3202 -17.8833 3.3051 C.2 1 noname -0.0051 34 N4 37.4533 -18.2303 2.3222 N.2 1 noname -0.2634 35 C24 35.7423 -17.7653 0.7172 C.2 1 noname 0.0346 36 C25 34.8563 -15.5013 0.5262 C.2 1 noname 0.0426 37 C26 34.8752 -16.8473 0.0983 C.2 1 noname 0.0550 38 O5 34.0193 -14.5803 -0.0226 O.3 1 noname -0.2657 39 O6 34.0762 -17.3002 -0.9066 O.3 1 noname -0.2611 40 C27 32.6093 -14.7342 0.1563 C.3 1 noname 0.0424 41 C28 34.2401 -16.7532 -2.2185 C.3 1 noname 0.0547 42 C29 33.3071 -17.4761 -3.1995 C.3 1 noname -0.0162 43 C30 31.8231 -17.2161 -2.8864 C.3 1 noname 0.0005 44 N5 31.4750 -15.7790 -2.8214 N.3 1 noname -0.3006 45 C31 30.0530 -15.6540 -2.4363 C.3 1 noname 0.0111 46 C32 31.6910 -15.1070 -4.1193 C.3 1 noname 0.0111 47 C33 29.6300 -14.1800 -2.3653 C.3 1 noname 0.0108 48 C34 31.2719 -13.6320 -4.0383 C.3 1 noname 0.0108 49 N6 29.8469 -13.5349 -3.6722 N.3 1 noname -0.3037 50 C35 29.4379 -12.1209 -3.6112 C.3 1 noname -0.0132 51 H1 48.3437 -9.9191 4.2945 H 1 noname 0.0656 52 H2 48.7926 -7.5731 0.0726 H 1 noname 0.0654 53 H3 46.6726 -7.5870 1.2266 H 1 noname 0.0640 54 H4 44.4855 -7.1870 5.7897 H 1 noname 0.1418 55 H5 46.3545 -10.5890 1.8278 H 1 noname 0.2193 56 H6 43.2665 -11.4859 2.8228 H 1 noname 0.0849 57 H7 41.4854 -12.6007 2.1039 H 1 noname 0.0677 58 H8 39.9145 -11.1937 5.7418 H 1 noname 0.0646 59 H9 38.0304 -12.6736 5.4959 H 1 noname 0.0652 60 H10 39.0152 -16.2884 4.4961 H 1 noname 0.0666 61 H11 35.7223 -14.0963 1.8262 H 1 noname 0.0659 62 H12 38.9332 -18.5863 3.7181 H 1 noname 0.0840 63 H13 35.7472 -18.7402 0.4143 H 1 noname 0.0674 64 H14 32.3582 -14.6892 1.2173 H 1 noname 0.0535 65 H15 32.2632 -15.6832 -0.2555 H 1 noname 0.0535 66 H16 32.1022 -13.9202 -0.3605 H 1 noname 0.0535 67 H17 35.2691 -16.9001 -2.5505 H 1 noname 0.0572 68 H18 34.0151 -15.6851 -2.2285 H 1 noname 0.0572 69 H19 33.4971 -18.5480 -3.1374 H 1 noname 0.0303 70 H20 33.5311 -17.1481 -4.2144 H 1 noname 0.0303 71 H21 31.6000 -17.6780 -1.9234 H 1 noname 0.0431 72 H22 31.2180 -17.7080 -3.6504 H 1 noname 0.0431 73 H23 29.9000 -16.1069 -1.4553 H 1 noname 0.0443 74 H24 29.4230 -16.1669 -3.1643 H 1 noname 0.0443 75 H25 31.1130 -15.6020 -4.9013 H 1 noname 0.0443 76 H26 32.7469 -15.1369 -4.3833 H 1 noname 0.0443 77 H27 28.5700 -14.1339 -2.1072 H 1 noname 0.0443 78 H28 30.2049 -13.6729 -1.5893 H 1 noname 0.0443 79 H29 31.8909 -13.1220 -3.2973 H 1 noname 0.0443 80 H30 31.4299 -13.1700 -5.0132 H 1 noname 0.0443 81 H31 29.5938 -11.6509 -4.5831 H 1 noname 0.0394 82 H32 28.3788 -12.0559 -3.3592 H 1 noname 0.0394 83 H33 30.0188 -11.5849 -2.8592 H 1 noname 0.0394 @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 51 1 8 6 8 2 9 6 52 1 10 7 9 1 11 7 8 1 12 8 53 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 54 1 21 14 55 1 22 15 17 1 23 15 16 1 24 16 18 2 25 17 19 2 26 17 56 1 27 19 20 1 28 20 21 2 29 20 22 1 30 21 23 1 31 21 57 1 32 22 24 2 33 22 58 1 34 23 25 1 35 23 26 2 36 24 26 1 37 24 59 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 60 1 46 31 34 1 47 31 35 2 48 32 36 1 49 32 61 1 50 33 34 2 51 33 62 1 52 35 37 1 53 35 63 1 54 36 38 1 55 36 37 2 56 37 39 1 57 38 40 1 58 39 41 1 59 40 64 1 60 40 65 1 61 40 66 1 62 41 42 1 63 41 67 1 64 41 68 1 65 42 43 1 66 42 69 1 67 42 70 1 68 43 44 1 69 43 71 1 70 43 72 1 71 44 45 1 72 44 46 1 73 45 47 1 74 45 73 1 75 45 74 1 76 46 48 1 77 46 75 1 78 46 76 1 79 47 49 1 80 47 77 1 81 47 78 1 82 48 49 1 83 48 79 1 84 48 80 1 85 49 50 1 86 50 81 1 87 50 82 1 88 50 83 1 @SUBSTRUCTURE 1 noname 1