@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50446609 92 97 1 SMALL USER_CHARGES @ATOM 1 Cl1 43.0319 -16.7031 -3.6263 Cl 1 noname -0.0680 2 C1 41.8788 -16.8630 -2.3942 C.2 1 noname 0.0293 3 C2 40.5527 -16.4110 -2.5702 C.2 1 noname 0.0265 4 C3 42.2687 -17.4579 -1.1792 C.2 1 noname 0.0192 5 O1 40.2027 -15.8389 -3.7651 O.3 1 noname -0.2703 6 C4 39.6347 -16.5669 -1.5111 C.2 1 noname 0.0216 7 C5 41.3477 -17.6139 -0.1231 C.2 1 noname 0.0289 8 C6 38.8966 -15.3209 -4.0301 C.3 1 noname 0.0424 9 C7 40.0216 -17.1639 -0.2960 C.2 1 noname 0.0229 10 O2 41.6677 -18.1909 1.0738 O.3 1 noname -0.2702 11 N1 39.1026 -17.3128 0.7009 N.3 1 noname -0.0859 12 C8 42.9836 -18.6578 1.3829 C.3 1 noname 0.0424 13 C9 38.9605 -16.3348 1.6560 C.2 1 noname 0.0982 14 C10 38.3125 -18.4438 0.7540 C.2 1 noname 0.0486 15 O3 39.6445 -15.2858 1.6600 O.2 1 noname -0.2611 16 N2 38.0484 -16.4817 2.6440 N.3 1 noname 0.0973 17 O4 38.4524 -19.4137 -0.1889 O.3 1 noname -0.2624 18 C11 37.3544 -18.6178 1.7680 C.2 1 noname 0.0910 19 C12 37.2544 -17.5747 2.7261 C.2 1 noname 0.0881 20 C13 36.5514 -19.7827 1.8000 C.2 1 noname 0.0598 21 O5 36.4443 -17.6046 3.6781 O.2 1 noname -0.2815 22 N3 35.6393 -19.9847 2.7231 N.2 1 noname -0.2315 23 C14 34.8103 -21.0057 2.8962 C.2 1 noname 0.0057 24 C15 33.9062 -20.9096 3.9702 C.2 1 noname 0.0409 25 C16 34.7792 -22.1616 2.0862 C.2 1 noname -0.0130 26 C17 32.9882 -21.9426 4.2353 C.2 1 noname 0.0669 27 C18 33.8642 -23.1936 2.3492 C.2 1 noname 0.0039 28 F1 32.1621 -21.8145 5.2373 F 1 noname -0.1530 29 C19 32.9601 -23.1005 3.4313 C.2 1 noname 0.0544 30 O6 32.0330 -24.0685 3.7343 O.3 1 noname -0.1899 31 C20 32.0670 -25.3345 3.2194 C.2 1 noname 0.0164 32 C21 31.1989 -25.7124 2.1734 C.2 1 noname 0.0038 33 C22 32.9770 -26.2664 3.7504 C.2 1 noname -0.0059 34 C23 31.2899 -27.0344 1.6694 C.2 1 noname 0.0407 35 C24 30.2589 -24.8244 1.6124 C.2 1 noname 0.0234 36 C25 33.0199 -27.5634 3.2184 C.2 1 noname -0.0051 37 N4 32.1869 -27.9014 2.2035 N.2 1 noname -0.2634 38 C26 30.4619 -27.4443 0.6115 C.2 1 noname 0.0346 39 C27 29.4198 -25.2413 0.5635 C.2 1 noname 0.0426 40 C28 29.5378 -26.5503 0.0455 C.2 1 noname 0.0550 41 O7 28.5147 -24.3533 0.0755 O.3 1 noname -0.2657 42 O8 28.7948 -27.0032 -1.0003 O.3 1 noname -0.2611 43 C29 27.1297 -24.5862 0.3416 C.3 1 noname 0.0424 44 C30 28.7537 -26.2612 -2.2233 C.3 1 noname 0.0547 45 C31 28.2447 -27.1741 -3.3473 C.3 1 noname -0.0162 46 C32 29.1007 -28.4491 -3.4562 C.3 1 noname 0.0004 47 N5 30.5476 -28.1461 -3.4972 N.3 1 noname -0.3031 48 C33 31.3246 -29.3750 -3.2401 C.3 1 noname -0.0015 49 C34 30.9366 -27.5550 -4.7951 C.3 1 noname -0.0015 50 C35 32.8236 -29.0520 -3.1701 C.3 1 noname -0.0378 51 C36 32.4246 -27.1740 -4.7801 C.3 1 noname -0.0378 52 C37 33.2855 -28.4139 -4.4890 C.3 1 noname -0.0418 53 C38 34.7695 -28.0279 -4.4040 C.3 1 noname -0.0624 54 H1 43.2297 -17.7819 -1.0591 H 1 noname 0.0667 55 H2 38.6717 -16.2479 -1.6211 H 1 noname 0.0668 56 H3 38.8776 -14.9148 -5.0421 H 1 noname 0.0535 57 H4 38.1516 -16.1138 -3.9551 H 1 noname 0.0535 58 H5 38.6566 -14.5218 -3.3260 H 1 noname 0.0535 59 H6 42.9846 -19.0618 2.3949 H 1 noname 0.0535 60 H7 43.2786 -19.4458 0.6889 H 1 noname 0.0535 61 H8 43.6976 -17.8348 1.3319 H 1 noname 0.0535 62 H9 37.9594 -15.7847 3.3101 H 1 noname 0.1418 63 H10 39.1484 -19.2447 -0.8568 H 1 noname 0.2193 64 H11 36.6874 -20.4867 1.0731 H 1 noname 0.0849 65 H12 33.9142 -20.0785 4.5653 H 1 noname 0.0677 66 H13 35.4192 -22.2616 1.2992 H 1 noname 0.0646 67 H14 33.8581 -24.0145 1.7443 H 1 noname 0.0652 68 H15 33.6039 -26.0004 4.5105 H 1 noname 0.0666 69 H16 30.1748 -23.8713 1.9695 H 1 noname 0.0659 70 H17 33.6769 -28.2493 3.5905 H 1 noname 0.0840 71 H18 30.5408 -28.3923 0.2395 H 1 noname 0.0674 72 H19 26.9486 -24.5972 1.4187 H 1 noname 0.0535 73 H20 26.8066 -25.5362 -0.0873 H 1 noname 0.0535 74 H21 26.5446 -23.7822 -0.1042 H 1 noname 0.0535 75 H22 29.7517 -25.9031 -2.4873 H 1 noname 0.0572 76 H23 28.0827 -25.4061 -2.1303 H 1 noname 0.0572 77 H24 28.2667 -26.6301 -4.2902 H 1 noname 0.0303 78 H25 27.2136 -27.4591 -3.1342 H 1 noname 0.0303 79 H26 28.8046 -29.0090 -4.3452 H 1 noname 0.0431 80 H27 28.8866 -29.0611 -2.5782 H 1 noname 0.0431 81 H28 31.1445 -30.1080 -4.0281 H 1 noname 0.0430 82 H29 31.0235 -29.8040 -2.2831 H 1 noname 0.0430 83 H30 30.7505 -28.2640 -5.6031 H 1 noname 0.0430 84 H31 30.3605 -26.6499 -4.9801 H 1 noname 0.0430 85 H32 33.0025 -28.3619 -2.3440 H 1 noname 0.0282 86 H33 33.3825 -29.9719 -2.9930 H 1 noname 0.0282 87 H34 32.6995 -26.7579 -5.7500 H 1 noname 0.0282 88 H35 32.5915 -26.4219 -4.0080 H 1 noname 0.0282 89 H36 33.1565 -29.1349 -5.2980 H 1 noname 0.0301 90 H37 35.0904 -27.5918 -5.3510 H 1 noname 0.0233 91 H38 34.9204 -27.3018 -3.6040 H 1 noname 0.0233 92 H39 35.3685 -28.9158 -4.2000 H 1 noname 0.0233 @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 54 1 8 5 8 1 9 6 9 2 10 6 55 1 11 7 10 1 12 7 9 1 13 8 56 1 14 8 57 1 15 8 58 1 16 9 11 1 17 10 12 1 18 11 13 1 19 11 14 1 20 12 59 1 21 12 60 1 22 12 61 1 23 13 15 2 24 13 16 1 25 14 17 1 26 14 18 2 27 16 19 1 28 16 62 1 29 17 63 1 30 18 20 1 31 18 19 1 32 19 21 2 33 20 22 2 34 20 64 1 35 22 23 1 36 23 24 2 37 23 25 1 38 24 26 1 39 24 65 1 40 25 27 2 41 25 66 1 42 26 28 1 43 26 29 2 44 27 29 1 45 27 67 1 46 29 30 1 47 30 31 1 48 31 32 1 49 31 33 2 50 32 34 1 51 32 35 2 52 33 36 1 53 33 68 1 54 34 37 1 55 34 38 2 56 35 39 1 57 35 69 1 58 36 37 2 59 36 70 1 60 38 40 1 61 38 71 1 62 39 41 1 63 39 40 2 64 40 42 1 65 41 43 1 66 42 44 1 67 43 72 1 68 43 73 1 69 43 74 1 70 44 45 1 71 44 75 1 72 44 76 1 73 45 46 1 74 45 77 1 75 45 78 1 76 46 47 1 77 46 79 1 78 46 80 1 79 47 48 1 80 47 49 1 81 48 50 1 82 48 81 1 83 48 82 1 84 49 51 1 85 49 83 1 86 49 84 1 87 50 52 1 88 50 85 1 89 50 86 1 90 51 52 1 91 51 87 1 92 51 88 1 93 52 53 1 94 52 89 1 95 53 90 1 96 53 91 1 97 53 92 1 @SUBSTRUCTURE 1 noname 1