@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=4021 66 71 1 SMALL USER_CHARGES @ATOM 1 S1 2.3012 0.0000 1.6813 S.3 1 noname -0.0500 2 S2 2.4231 0.0370 3.7472 S.3 1 noname -0.0500 3 C1 0.6192 0.3340 1.4363 C.2 1 noname -0.0141 4 C2 2.8021 1.7080 4.0023 C.2 1 noname -0.0141 5 N1 -0.3657 -0.4998 1.8304 N.3 1 noname -0.0002 6 C3 0.0751 1.4940 0.8684 C.2 1 noname 0.0335 7 N2 4.0350 2.2160 3.8073 N.3 1 noname -0.0002 8 C4 1.9120 2.7210 4.3803 C.2 1 noname 0.0335 9 C5 -1.5437 0.0761 1.5385 C.2 1 noname -0.0615 10 C6 -0.1968 -1.7727 2.4434 C.3 1 noname -0.0532 11 C7 -1.3098 1.3171 0.9464 C.2 1 noname 0.0103 12 C8 0.7771 2.6060 0.3465 C.2 1 noname 0.1009 13 C9 3.9869 3.5411 4.0404 C.2 1 noname -0.0615 14 C10 5.1639 1.4402 3.4174 C.3 1 noname -0.0532 15 C11 2.6809 3.8870 4.3914 C.2 1 noname 0.0103 16 C12 0.5360 2.5890 4.6764 C.2 1 noname 0.1009 17 C13 -2.8497 -0.3937 1.7585 C.2 1 noname -0.0229 18 C14 -2.3888 2.1352 0.5575 C.2 1 noname 0.0229 19 O1 0.1240 3.5860 -0.0813 O.2 1 noname -0.2737 20 N3 2.1380 2.6211 0.3235 N.3 1 noname -0.1376 21 C15 4.9988 4.5151 3.9644 C.2 1 noname -0.0229 22 C16 2.3468 5.2271 4.6744 C.2 1 noname 0.0229 23 O2 -0.1180 3.6080 4.9964 O.2 1 noname -0.2737 24 N4 -0.0710 1.3721 4.6454 N.3 1 noname -0.1376 25 C17 -3.9328 0.4192 1.3716 C.2 1 noname 0.0052 26 C18 -3.7038 1.6772 0.7765 C.2 1 noname 0.0328 27 C19 2.9609 3.6041 -0.1363 C.2 1 noname -0.0222 28 C20 4.6718 5.8552 4.2455 C.2 1 noname 0.0052 29 C21 3.3527 6.2101 4.5964 C.2 1 noname 0.0328 30 C22 -1.3740 1.1022 4.9265 C.2 1 noname -0.0222 31 F1 -4.7158 2.4223 0.4296 F 1 noname -0.1646 32 C23 2.6308 4.5061 -1.1742 C.2 1 noname -0.0361 33 C24 4.2418 3.6821 0.4426 C.2 1 noname -0.0361 34 F2 3.0627 7.4551 4.8485 F 1 noname -0.1646 35 C25 -1.6580 -0.1076 5.5895 C.2 1 noname -0.0361 36 C26 -2.4450 1.9383 4.5406 C.2 1 noname -0.0361 37 C27 3.5507 5.4821 -1.5931 C.2 1 noname -0.0544 38 C28 5.1647 4.6562 0.0257 C.2 1 noname -0.0544 39 C29 -2.9841 -0.4715 5.8766 C.2 1 noname -0.0544 40 C30 -3.7720 1.5773 4.8316 C.2 1 noname -0.0544 41 C31 4.8166 5.5602 -0.9901 C.2 1 noname -0.0620 42 C32 -4.0421 0.3724 5.5007 C.2 1 noname -0.0620 43 H1 -0.6649 -2.5396 1.8245 H 1 noname 0.0436 44 H2 -0.6699 -1.7716 3.4264 H 1 noname 0.0436 45 H3 0.8579 -2.0206 2.5634 H 1 noname 0.0436 46 H4 4.9608 0.9532 2.4626 H 1 noname 0.0436 47 H5 5.3578 0.6763 4.1715 H 1 noname 0.0436 48 H6 6.0568 2.0562 3.3095 H 1 noname 0.0436 49 H7 -3.0107 -1.2996 2.1976 H 1 noname 0.0643 50 H8 -2.2288 3.0472 0.1286 H 1 noname 0.0660 51 H9 2.5819 1.8541 0.7106 H 1 noname 0.1374 52 H10 5.9517 4.2612 3.7075 H 1 noname 0.0643 53 H11 1.3938 5.4881 4.9284 H 1 noname 0.0660 54 H12 0.4889 0.6082 4.4495 H 1 noname 0.1374 55 H13 -4.8868 0.0933 1.5296 H 1 noname 0.0653 56 H14 5.3967 6.5722 4.1926 H 1 noname 0.0653 57 H15 1.7228 4.4542 -1.6352 H 1 noname 0.0639 58 H16 4.5087 3.0262 1.1756 H 1 noname 0.0639 59 H17 -0.8971 -0.7295 5.8646 H 1 noname 0.0639 60 H18 -2.2641 2.8053 4.0357 H 1 noname 0.0639 61 H19 3.3006 6.1311 -2.3401 H 1 noname 0.0623 62 H20 6.0866 4.7052 0.4607 H 1 noname 0.0623 63 H21 -3.1792 -1.3504 6.3577 H 1 noname 0.0623 64 H22 -4.5390 2.1874 4.5477 H 1 noname 0.0623 65 H23 5.4845 6.2692 -1.2940 H 1 noname 0.0622 66 H24 -5.0051 0.1095 5.7098 H 1 noname 0.0622 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 3 5 1 5 3 6 2 6 4 7 1 7 4 8 2 8 5 9 1 9 5 10 1 10 6 11 1 11 6 12 1 12 7 13 1 13 7 14 1 14 8 15 1 15 8 16 1 16 9 17 1 17 9 11 2 18 10 43 1 19 10 44 1 20 10 45 1 21 11 18 1 22 12 19 2 23 12 20 1 24 13 21 1 25 13 15 2 26 14 46 1 27 14 47 1 28 14 48 1 29 15 22 1 30 16 23 2 31 16 24 1 32 17 25 2 33 17 49 1 34 18 26 2 35 18 50 1 36 20 27 1 37 20 51 1 38 21 28 2 39 21 52 1 40 22 29 2 41 22 53 1 42 24 30 1 43 24 54 1 44 25 26 1 45 25 55 1 46 26 31 1 47 27 32 2 48 27 33 1 49 28 29 1 50 28 56 1 51 29 34 1 52 30 35 2 53 30 36 1 54 32 37 1 55 32 57 1 56 33 38 2 57 33 58 1 58 35 39 1 59 35 59 1 60 36 40 2 61 36 60 1 62 37 41 2 63 37 61 1 64 38 41 1 65 38 62 1 66 39 42 2 67 39 63 1 68 40 42 1 69 40 64 1 70 41 65 1 71 42 66 1 @SUBSTRUCTURE 1 noname 1