@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50446594 87 92 1 SMALL USER_CHARGES @ATOM 1 Cl1 34.8971 -7.8496 7.4074 Cl 1 noname -0.0680 2 C1 34.8980 -9.2755 6.4915 C.2 1 noname 0.0293 3 C2 35.7370 -10.3594 6.8276 C.2 1 noname 0.0265 4 C3 34.0380 -9.3634 5.3806 C.2 1 noname 0.0192 5 O1 36.5559 -10.2443 7.9206 O.3 1 noname -0.2703 6 C4 35.7009 -11.5223 6.0296 C.2 1 noname 0.0216 7 C5 34.0000 -10.5293 4.5897 C.2 1 noname 0.0289 8 C6 37.4218 -11.2912 8.3636 C.3 1 noname 0.0424 9 C7 34.8399 -11.6122 4.9187 C.2 1 noname 0.0229 10 O2 33.1740 -10.6763 3.5088 O.3 1 noname -0.2702 11 N1 34.8119 -12.7581 4.1768 N.3 1 noname -0.0859 12 C8 32.2950 -9.6433 3.0578 C.3 1 noname 0.0424 13 C9 35.6568 -12.9021 3.1018 C.2 1 noname 0.0982 14 C10 33.9289 -13.7700 4.4948 C.2 1 noname 0.0486 15 O3 36.4788 -12.0201 2.7639 O.2 1 noname -0.2611 16 N2 35.6198 -14.0320 2.3609 N.3 1 noname 0.0973 17 O4 33.0909 -13.6280 5.5568 O.3 1 noname -0.2624 18 C11 33.8698 -14.9529 3.7389 C.2 1 noname 0.0910 19 C12 34.7668 -15.0429 2.6419 C.2 1 noname 0.0881 20 C13 32.9508 -15.9729 4.0779 C.2 1 noname 0.0598 21 O5 34.8178 -16.0408 1.8890 O.2 1 noname -0.2815 22 N3 32.8498 -17.0898 3.3940 N.2 1 noname -0.2315 23 C14 32.0428 -18.1267 3.5680 C.2 1 noname 0.0057 24 C15 31.0798 -18.2336 4.5970 C.2 1 noname 0.0409 25 C16 32.1657 -19.1826 2.6471 C.2 1 noname -0.0130 26 C17 30.2618 -19.3725 4.6981 C.2 1 noname 0.0669 27 C18 31.3487 -20.3225 2.7471 C.2 1 noname 0.0039 28 F1 29.3798 -19.4325 5.6581 F 1 noname -0.1530 29 C19 30.3897 -20.4315 3.7782 C.2 1 noname 0.0544 30 O6 29.5427 -21.5024 3.9272 O.3 1 noname -0.1899 31 C20 29.6827 -22.6943 3.2753 C.2 1 noname 0.0164 32 C21 28.8036 -23.0432 2.2274 C.2 1 noname 0.0038 33 C22 30.6876 -23.5922 3.6793 C.2 1 noname -0.0059 34 C23 28.9706 -24.3041 1.6014 C.2 1 noname 0.0407 35 C24 27.7826 -22.1802 1.7804 C.2 1 noname 0.0234 36 C25 30.8085 -24.8261 3.0233 C.2 1 noname -0.0051 37 N4 29.9555 -25.1391 2.0175 N.2 1 noname -0.2634 38 C26 28.1226 -24.6861 0.5495 C.2 1 noname 0.0346 39 C27 26.9346 -22.5572 0.7165 C.2 1 noname 0.0426 40 C28 27.1085 -23.8161 0.1096 C.2 1 noname 0.0550 41 O7 25.9336 -21.7591 0.2356 O.3 1 noname -0.2657 42 O8 26.3016 -24.1640 -0.9262 O.3 1 noname -0.2611 43 C29 25.6146 -20.4872 0.8076 C.3 1 noname 0.0424 44 C30 25.4366 -25.2939 -0.7901 C.3 1 noname 0.0547 45 C31 24.5995 -25.4359 -2.0680 C.3 1 noname -0.0162 46 C32 23.8065 -24.1449 -2.3400 C.3 1 noname 0.0006 47 N5 22.8525 -24.3008 -3.4579 N.3 1 noname -0.2986 48 C33 23.5565 -24.4658 -4.7478 C.3 1 noname 0.0219 49 C34 21.9905 -23.1018 -3.5199 C.3 1 noname 0.0219 50 C35 22.5415 -24.5887 -5.8937 C.3 1 noname 0.0595 51 C36 20.9775 -23.2328 -4.6668 C.3 1 noname 0.0595 52 O9 21.6755 -23.4577 -5.8887 O.3 1 noname -0.3786 53 H1 33.4310 -8.5764 5.1467 H 1 noname 0.0667 54 H2 36.3019 -12.3142 6.2567 H 1 noname 0.0668 55 H3 37.9597 -10.9522 9.2486 H 1 noname 0.0535 56 H4 36.8418 -12.1782 8.6216 H 1 noname 0.0535 57 H5 38.1447 -11.5382 7.5846 H 1 noname 0.0535 58 H6 31.7490 -10.0012 2.1859 H 1 noname 0.0535 59 H7 31.5790 -9.3863 3.8409 H 1 noname 0.0535 60 H8 32.8659 -8.7572 2.7769 H 1 noname 0.0535 61 H9 36.2197 -14.1189 1.6050 H 1 noname 0.1418 62 H10 33.1678 -12.7760 6.0358 H 1 noname 0.2193 63 H11 32.3388 -15.8278 4.8839 H 1 noname 0.0849 64 H12 30.9667 -17.4816 5.2770 H 1 noname 0.0677 65 H13 32.8517 -19.1235 1.8931 H 1 noname 0.0646 66 H14 31.4547 -21.0684 2.0602 H 1 noname 0.0652 67 H15 31.3215 -23.3491 4.4403 H 1 noname 0.0666 68 H16 27.6586 -21.2702 2.2254 H 1 noname 0.0659 69 H17 31.5344 -25.4870 3.3024 H 1 noname 0.0840 70 H18 28.2475 -25.5920 0.0976 H 1 noname 0.0674 71 H19 26.4695 -19.8142 0.7337 H 1 noname 0.0535 72 H20 25.3295 -20.6051 1.8536 H 1 noname 0.0535 73 H21 24.7776 -20.0541 0.2607 H 1 noname 0.0535 74 H22 24.7685 -25.1529 0.0617 H 1 noname 0.0572 75 H23 26.0175 -26.2058 -0.6451 H 1 noname 0.0572 76 H24 23.9075 -26.2698 -1.9510 H 1 noname 0.0303 77 H25 25.2725 -25.6408 -2.9000 H 1 noname 0.0303 78 H26 24.5024 -23.3309 -2.5529 H 1 noname 0.0431 79 H27 23.2515 -23.8978 -1.4330 H 1 noname 0.0431 80 H28 24.2054 -23.6078 -4.9358 H 1 noname 0.0454 81 H29 24.1604 -25.3727 -4.7348 H 1 noname 0.0454 82 H30 21.4425 -22.9918 -2.5829 H 1 noname 0.0454 83 H31 22.5985 -22.2098 -3.6828 H 1 noname 0.0454 84 H32 23.0694 -24.6367 -6.8456 H 1 noname 0.0579 85 H33 21.9544 -25.4996 -5.7637 H 1 noname 0.0579 86 H34 20.3955 -22.3148 -4.7467 H 1 noname 0.0579 87 H35 20.3055 -24.0677 -4.4677 H 1 noname 0.0579 @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 53 1 8 5 8 1 9 6 9 2 10 6 54 1 11 7 10 1 12 7 9 1 13 8 55 1 14 8 56 1 15 8 57 1 16 9 11 1 17 10 12 1 18 11 13 1 19 11 14 1 20 12 58 1 21 12 59 1 22 12 60 1 23 13 15 2 24 13 16 1 25 14 17 1 26 14 18 2 27 16 19 1 28 16 61 1 29 17 62 1 30 18 20 1 31 18 19 1 32 19 21 2 33 20 22 2 34 20 63 1 35 22 23 1 36 23 24 2 37 23 25 1 38 24 26 1 39 24 64 1 40 25 27 2 41 25 65 1 42 26 28 1 43 26 29 2 44 27 29 1 45 27 66 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 67 1 54 34 37 1 55 34 38 2 56 35 39 1 57 35 68 1 58 36 37 2 59 36 69 1 60 38 40 1 61 38 70 1 62 39 41 1 63 39 40 2 64 40 42 1 65 41 43 1 66 42 44 1 67 43 71 1 68 43 72 1 69 43 73 1 70 44 45 1 71 44 74 1 72 44 75 1 73 45 46 1 74 45 76 1 75 45 77 1 76 46 47 1 77 46 78 1 78 46 79 1 79 47 48 1 80 47 49 1 81 48 50 1 82 48 80 1 83 48 81 1 84 49 51 1 85 49 82 1 86 49 83 1 87 50 52 1 88 50 84 1 89 50 85 1 90 51 52 1 91 51 86 1 92 51 87 1 @SUBSTRUCTURE 1 noname 1