@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3493 81 84 1 SMALL USER_CHARGES @ATOM 1 Cl1 15.2604 -7.0168 -3.9144 Cl 1 noname -0.0774 2 C1 16.5134 -6.4358 -2.9223 C.2 1 noname 0.0113 3 C2 16.4443 -6.4247 -1.5012 C.2 1 noname 0.0254 4 C3 17.6594 -5.9447 -3.5763 C.2 1 noname -0.0217 5 C4 17.5484 -5.9167 -0.7611 C.2 1 noname 0.0113 6 C5 15.2962 -6.9267 -0.8301 C.2 1 noname 0.0254 7 C6 18.7394 -5.4437 -2.8372 C.2 1 noname -0.0407 8 Cl2 17.5973 -5.8736 0.9380 Cl 1 noname -0.0774 9 C7 18.6844 -5.4286 -1.4370 C.2 1 noname -0.0217 10 C8 15.0872 -8.3157 -0.6410 C.2 1 noname 0.0649 11 C9 14.3312 -6.0216 -0.3370 C.2 1 noname 0.0045 12 N1 13.9581 -8.7277 -0.0080 N.2 1 noname -0.1849 13 N2 16.0081 -9.2027 -1.1000 N.3 1 noname -0.1422 14 C10 13.1820 -6.4956 0.3200 C.2 1 noname 0.0027 15 C11 13.0100 -7.8876 0.4680 C.2 1 noname 0.0606 16 C12 15.9731 -10.5518 -0.9879 C.2 1 noname -0.0095 17 C13 12.1769 -5.6675 0.8440 C.2 1 noname 0.0300 18 N3 11.9089 -8.3796 1.0781 N.2 1 noname -0.1930 19 S1 14.7150 -11.4167 -0.1719 S.2 1 noname -0.1096 20 N4 16.9591 -11.2937 -1.5279 N.3 1 noname -0.1104 21 N5 11.0968 -6.2195 1.4501 N.2 1 noname -0.2263 22 C14 10.9478 -7.5605 1.5701 C.2 1 noname 0.0981 23 C15 18.0391 -10.7456 -2.2679 C.3 1 noname 0.0029 24 N6 9.8446 -8.0535 2.1642 N.3 1 noname -0.0682 25 C16 19.0011 -11.8536 -2.7259 C.3 1 noname -0.0273 26 C17 9.5886 -9.4465 2.2583 C.3 1 noname 0.0029 27 C18 18.3560 -12.8137 -3.7439 C.3 1 noname -0.0004 28 C19 8.2434 -9.6994 2.9594 C.3 1 noname -0.0389 29 N7 17.1799 -13.5306 -3.2058 N.3 1 noname -0.2986 30 C20 7.7534 -11.1435 2.7464 C.3 1 noname -0.0392 31 C21 16.4788 -14.2206 -4.3078 C.3 1 noname 0.0219 32 C22 17.5688 -14.5186 -2.1767 C.3 1 noname 0.0219 33 C23 8.6824 -12.1854 3.3935 C.3 1 noname -0.0018 34 C24 15.2327 -14.9366 -3.7687 C.3 1 noname 0.0595 35 C25 16.3217 -15.2396 -1.6446 C.3 1 noname 0.0595 36 N8 8.2313 -13.5515 3.0436 N.3 1 noname -0.3038 37 O1 15.6176 -15.8346 -2.7316 O.3 1 noname -0.3786 38 C26 9.3493 -14.5185 3.1266 C.3 1 noname -0.0046 39 C27 7.1052 -13.9775 3.9046 C.3 1 noname -0.0046 40 C28 10.2273 -14.4374 1.8696 C.3 1 noname -0.0524 41 C29 6.2411 -15.0104 3.1677 C.3 1 noname -0.0524 42 H1 17.7174 -5.9457 -4.5963 H 1 noname 0.0638 43 H2 19.5674 -5.0916 -3.3192 H 1 noname 0.0623 44 H3 19.4823 -5.0615 -0.9160 H 1 noname 0.0638 45 H4 14.4641 -5.0145 -0.4590 H 1 noname 0.0638 46 H5 16.7761 -8.8307 -1.5590 H 1 noname 0.1375 47 H6 12.2489 -4.6514 0.7691 H 1 noname 0.0848 48 H7 16.9110 -12.2567 -1.4268 H 1 noname 0.1299 49 H8 18.5911 -10.0425 -1.6418 H 1 noname 0.0433 50 H9 17.6580 -10.2176 -3.1449 H 1 noname 0.0433 51 H10 9.1915 -7.4294 2.5153 H 1 noname 0.1312 52 H11 19.8590 -11.3816 -3.2039 H 1 noname 0.0293 53 H12 19.3601 -12.4066 -1.8588 H 1 noname 0.0293 54 H13 10.3886 -9.9264 2.8244 H 1 noname 0.0433 55 H14 9.5535 -9.8735 1.2543 H 1 noname 0.0433 56 H15 18.0479 -12.2186 -4.6048 H 1 noname 0.0431 57 H16 19.1060 -13.5336 -4.0748 H 1 noname 0.0431 58 H17 7.4944 -9.0244 2.5434 H 1 noname 0.0280 59 H18 8.3424 -9.4994 4.0275 H 1 noname 0.0280 60 H19 6.7553 -11.2304 3.1735 H 1 noname 0.0280 61 H20 7.6903 -11.3414 1.6755 H 1 noname 0.0280 62 H21 16.1647 -13.4955 -5.0597 H 1 noname 0.0454 63 H22 17.1388 -14.9546 -4.7737 H 1 noname 0.0454 64 H23 18.0538 -14.0226 -1.3366 H 1 noname 0.0454 65 H24 18.2558 -15.2536 -2.5997 H 1 noname 0.0454 66 H25 9.6894 -12.0214 3.0126 H 1 noname 0.0430 67 H26 8.6973 -12.0514 4.4766 H 1 noname 0.0430 68 H27 14.5296 -14.2005 -3.3746 H 1 noname 0.0579 69 H28 14.7536 -15.4956 -4.5737 H 1 noname 0.0579 70 H29 16.6217 -16.0136 -0.9385 H 1 noname 0.0579 71 H30 15.6756 -14.5225 -1.1375 H 1 noname 0.0579 72 H31 9.9573 -14.3274 4.0137 H 1 noname 0.0427 73 H32 8.9643 -15.5375 3.1877 H 1 noname 0.0427 74 H33 7.4752 -14.4044 4.8387 H 1 noname 0.0427 75 H34 6.4631 -13.1304 4.1457 H 1 noname 0.0427 76 H35 10.9773 -15.2295 1.9007 H 1 noname 0.0243 77 H36 9.6052 -14.5664 0.9846 H 1 noname 0.0243 78 H37 10.7333 -13.4733 1.8176 H 1 noname 0.0243 79 H38 5.3940 -15.2864 3.7958 H 1 noname 0.0243 80 H39 5.8720 -14.5764 2.2386 H 1 noname 0.0243 81 H40 6.8231 -15.9024 2.9417 H 1 noname 0.0243 @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 42 1 8 5 8 1 9 5 9 2 10 6 10 1 11 6 11 2 12 7 9 1 13 7 43 1 14 9 44 1 15 10 12 2 16 10 13 1 17 11 14 1 18 11 45 1 19 12 15 1 20 13 16 1 21 13 46 1 22 14 17 2 23 14 15 1 24 15 18 2 25 16 19 2 26 16 20 1 27 17 21 1 28 17 47 1 29 18 22 1 30 20 23 1 31 20 48 1 32 21 22 2 33 22 24 1 34 23 25 1 35 23 49 1 36 23 50 1 37 24 26 1 38 24 51 1 39 25 27 1 40 25 52 1 41 25 53 1 42 26 28 1 43 26 54 1 44 26 55 1 45 27 29 1 46 27 56 1 47 27 57 1 48 28 30 1 49 28 58 1 50 28 59 1 51 29 31 1 52 29 32 1 53 30 33 1 54 30 60 1 55 30 61 1 56 31 34 1 57 31 62 1 58 31 63 1 59 32 35 1 60 32 64 1 61 32 65 1 62 33 36 1 63 33 66 1 64 33 67 1 65 34 37 1 66 34 68 1 67 34 69 1 68 35 37 1 69 35 70 1 70 35 71 1 71 36 38 1 72 36 39 1 73 38 40 1 74 38 72 1 75 38 73 1 76 39 41 1 77 39 74 1 78 39 75 1 79 40 76 1 80 40 77 1 81 40 78 1 82 41 79 1 83 41 80 1 84 41 81 1 @SUBSTRUCTURE 1 noname 1