@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50444368 65 68 1 SMALL USER_CHARGES @ATOM 1 Cl1 7.7667 -0.6233 1.0688 Cl 1 noname -0.0718 2 C1 9.2336 -1.4632 0.9188 C.2 1 noname 0.0245 3 C2 9.2755 -2.8501 0.6429 C.2 1 noname 0.0239 4 C3 10.4295 -0.7392 1.0709 C.2 1 noname -0.0073 5 N1 8.1045 -3.5370 0.5089 N.3 1 noname -0.1269 6 C4 10.5324 -3.4900 0.5590 C.2 1 noname 0.0153 7 C5 11.6694 -1.3861 0.9599 C.2 1 noname -0.0098 8 C6 7.8215 -4.5319 -0.3788 C.2 1 noname 0.1234 9 C7 11.7403 -2.7720 0.7050 C.2 1 noname -0.0026 10 O1 8.7114 -4.9249 -1.1708 O.2 1 noname -0.2701 11 C8 6.5265 -5.1158 -0.4508 C.2 1 noname 0.1147 12 C9 12.9932 -3.4159 0.5911 C.2 1 noname 0.0129 13 C10 5.4385 -4.7058 0.3811 C.2 1 noname 0.1282 14 C11 6.2625 -6.1387 -1.3807 C.2 1 noname 0.0444 15 O2 14.0241 -2.7489 0.3401 O.2 1 noname -0.2960 16 N2 13.1031 -4.7558 0.7601 N.3 1 noname -0.0755 17 O3 5.5505 -3.8108 1.2471 O.2 1 noname -0.2690 18 N3 4.2095 -5.2797 0.2562 N.3 1 noname -0.1036 19 C12 4.9805 -6.7217 -1.4877 C.2 1 noname 0.0279 20 C13 14.3210 -5.4857 0.6421 C.3 1 noname 0.0183 21 C14 3.9495 -6.2607 -0.6446 C.2 1 noname 0.0704 22 C15 4.6585 -7.7406 -2.3976 C.2 1 noname 0.0389 23 C16 14.7019 -6.1216 1.9991 C.3 1 noname -0.0254 24 C17 14.1620 -6.5566 -0.4527 C.3 1 noname -0.0246 25 N4 2.7076 -6.7916 -0.7336 N.2 1 noname -0.1689 26 N5 3.3975 -8.2335 -2.4395 N.2 1 noname -0.1957 27 C18 15.0379 -5.0156 3.0191 C.3 1 noname -0.0489 28 C19 13.5890 -7.0286 2.5641 C.3 1 noname -0.0489 29 C20 13.9970 -5.9106 -1.8356 C.3 1 noname -0.0061 30 C21 2.4185 -7.7735 -1.6245 C.2 1 noname 0.1242 31 C22 15.4668 -5.6236 4.3631 C.3 1 noname -0.0530 32 C23 14.0199 -7.6375 3.9071 C.3 1 noname -0.0530 33 N6 13.9129 -6.9535 -2.8574 N.3 1 noname -0.3304 34 O4 1.1736 -8.3104 -1.7264 O.3 1 noname -0.2091 35 C24 14.3598 -6.5324 4.9171 C.3 1 noname -0.0533 36 C25 0.1096 -7.7914 -0.9274 C.3 1 noname 0.0456 37 H1 10.4084 0.2636 1.2619 H 1 noname 0.0639 38 H2 7.3735 -3.2360 1.0690 H 1 noname 0.1375 39 H3 10.5633 -4.4949 0.3830 H 1 noname 0.0648 40 H4 12.5233 -0.8371 1.0720 H 1 noname 0.0631 41 H5 7.0084 -6.4707 -1.9976 H 1 noname 0.0640 42 H6 12.3011 -5.2527 0.9761 H 1 noname 0.1316 43 H7 3.4925 -4.9727 0.8322 H 1 noname 0.1390 44 H8 15.1469 -4.8357 0.3452 H 1 noname 0.0472 45 H9 5.3664 -8.1145 -3.0315 H 1 noname 0.0848 46 H10 15.5978 -6.7266 1.8492 H 1 noname 0.0319 47 H11 15.0499 -7.1905 -0.4636 H 1 noname 0.0295 48 H12 13.2870 -7.1746 -0.2456 H 1 noname 0.0295 49 H13 14.1639 -4.3826 3.1781 H 1 noname 0.0270 50 H14 15.8518 -4.4016 2.6322 H 1 noname 0.0270 51 H15 12.6780 -6.4476 2.7122 H 1 noname 0.0270 52 H16 13.3849 -7.8405 1.8672 H 1 noname 0.0270 53 H17 13.0840 -5.3146 -1.8585 H 1 noname 0.0426 54 H18 14.8519 -5.2686 -2.0465 H 1 noname 0.0426 55 H19 16.3787 -6.2045 4.2252 H 1 noname 0.0267 56 H20 15.6618 -4.8205 5.0741 H 1 noname 0.0267 57 H21 14.8958 -8.2704 3.7542 H 1 noname 0.0267 58 H22 13.2079 -8.2474 4.3021 H 1 noname 0.0267 59 H23 13.8459 -6.4795 -3.7603 H 1 noname 0.1184 60 H24 14.8068 -7.4505 -2.8504 H 1 noname 0.1184 61 H25 13.4668 -5.9374 5.1182 H 1 noname 0.0266 62 H26 14.6998 -6.9864 5.8481 H 1 noname 0.0266 63 H27 -0.0544 -6.7364 -1.1563 H 1 noname 0.0536 64 H28 0.3435 -7.9013 0.1325 H 1 noname 0.0536 65 H29 -0.8023 -8.3463 -1.1473 H 1 noname 0.0536 @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 37 1 8 5 8 1 9 5 38 1 10 6 9 2 11 6 39 1 12 7 9 1 13 7 40 1 14 8 10 2 15 8 11 1 16 9 12 1 17 11 13 1 18 11 14 2 19 12 15 2 20 12 16 1 21 13 17 2 22 13 18 1 23 14 19 1 24 14 41 1 25 16 20 1 26 16 42 1 27 18 21 1 28 18 43 1 29 19 22 1 30 19 21 2 31 20 23 1 32 20 24 1 33 20 44 1 34 21 25 1 35 22 26 2 36 22 45 1 37 23 27 1 38 23 28 1 39 23 46 1 40 24 29 1 41 24 47 1 42 24 48 1 43 25 30 2 44 26 30 1 45 27 31 1 46 27 49 1 47 27 50 1 48 28 32 1 49 28 51 1 50 28 52 1 51 29 33 1 52 29 53 1 53 29 54 1 54 30 34 1 55 31 35 1 56 31 55 1 57 31 56 1 58 32 35 1 59 32 57 1 60 32 58 1 61 33 59 1 62 33 60 1 63 34 36 1 64 35 61 1 65 35 62 1 66 36 63 1 67 36 64 1 68 36 65 1 @SUBSTRUCTURE 1 noname 1