@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50439782 76 80 1 SMALL USER_CHARGES @ATOM 1 Cl1 23.5348 -9.2258 15.8263 Cl 1 noname -0.0832 2 C1 23.6527 -7.6638 15.1883 C.2 1 noname -0.0046 3 C2 23.6287 -6.5467 16.0423 C.2 1 noname -0.0200 4 C3 23.7757 -7.4747 13.7993 C.2 1 noname -0.0200 5 C4 23.7296 -5.2496 15.5104 C.2 1 noname -0.0263 6 C5 23.8766 -6.1766 13.2713 C.2 1 noname -0.0263 7 C6 23.8556 -5.0456 14.1194 C.2 1 noname -0.0294 8 C7 23.9566 -3.7575 13.6294 C.2 1 noname 0.0139 9 N1 24.0715 -3.5095 12.3775 N.2 1 noname -0.2662 10 N2 24.1645 -2.3344 11.9215 N.3 1 noname 0.0752 11 C8 24.2624 -2.0834 10.6015 C.2 1 noname 0.0847 12 O1 24.3314 -0.8833 10.2536 O.2 1 noname -0.2617 13 N3 24.2604 -3.1083 9.7096 N.3 1 noname -0.1294 14 C9 24.3293 -3.0183 8.3546 C.2 1 noname -0.0130 15 C10 23.6313 -3.9842 7.6066 C.2 1 noname 0.0275 16 C11 25.0853 -2.0422 7.6706 C.2 1 noname -0.0266 17 C12 23.6682 -3.9722 6.2007 C.2 1 noname 0.0621 18 C13 25.1252 -2.0261 6.2656 C.2 1 noname -0.0008 19 F1 22.9821 -4.8671 5.5457 F 1 noname -0.1536 20 C14 24.4292 -2.9941 5.5207 C.2 1 noname 0.0523 21 O2 24.4991 -2.9111 4.1567 O.3 1 noname -0.1901 22 C15 24.8241 -3.9750 3.3568 C.2 1 noname 0.0164 23 C16 24.0530 -4.2360 2.2018 C.2 1 noname 0.0038 24 C17 25.9300 -4.7970 3.6548 C.2 1 noname -0.0059 25 C18 24.4060 -5.3419 1.3878 C.2 1 noname 0.0407 26 C19 22.9389 -3.4479 1.8448 C.2 1 noname 0.0234 27 C20 26.2390 -5.8730 2.8098 C.2 1 noname -0.0051 28 N4 25.4739 -6.1089 1.7169 N.2 1 noname -0.2634 29 C21 23.6519 -5.6459 0.2418 C.2 1 noname 0.0346 30 C22 22.1759 -3.7599 0.7059 C.2 1 noname 0.0426 31 C23 22.5448 -4.8548 -0.1070 C.2 1 noname 0.0550 32 O3 21.1038 -2.9698 0.4249 O.3 1 noname -0.2657 33 O4 21.8458 -5.1858 -1.2250 O.3 1 noname -0.2611 34 C24 19.7957 -3.5448 0.3639 C.3 1 noname 0.0424 35 C25 21.8747 -4.2998 -2.3460 C.3 1 noname 0.0547 36 C26 20.9367 -4.8297 -3.4390 C.3 1 noname -0.0162 37 C27 21.3856 -6.2137 -3.9369 C.3 1 noname 0.0004 38 N5 20.3816 -6.8157 -4.8409 N.3 1 noname -0.3031 39 C28 20.3645 -6.1336 -6.1539 C.3 1 noname -0.0018 40 C29 20.6855 -8.2507 -5.0239 C.3 1 noname -0.0018 41 C30 19.2794 -6.7366 -7.0589 C.3 1 noname -0.0403 42 C31 19.6085 -8.9256 -5.8859 C.3 1 noname -0.0403 43 C32 19.5254 -8.2375 -7.2539 C.3 1 noname -0.0509 44 H1 23.5396 -6.6676 17.0524 H 1 noname 0.0638 45 H2 23.7946 -8.2757 13.1663 H 1 noname 0.0638 46 H3 23.7106 -4.4505 16.1465 H 1 noname 0.0629 47 H4 23.9656 -6.0596 12.2604 H 1 noname 0.0629 48 H5 23.9405 -2.9944 14.2655 H 1 noname 0.0859 49 H6 24.1604 -1.5833 12.5365 H 1 noname 0.1604 50 H7 24.1533 -3.9963 10.0826 H 1 noname 0.1385 51 H8 23.0842 -4.6992 8.0897 H 1 noname 0.0671 52 H9 25.6162 -1.3432 8.1906 H 1 noname 0.0640 53 H10 25.6722 -1.3121 5.7846 H 1 noname 0.0651 54 H11 26.5040 -4.6150 4.4779 H 1 noname 0.0666 55 H12 22.6679 -2.6489 2.4209 H 1 noname 0.0659 56 H13 27.0350 -6.4759 3.0169 H 1 noname 0.0840 57 H14 23.9118 -6.4409 -0.3430 H 1 noname 0.0674 58 H15 19.0736 -2.7497 0.1810 H 1 noname 0.0535 59 H16 19.7237 -4.2738 -0.4429 H 1 noname 0.0535 60 H17 19.5536 -4.0298 1.3120 H 1 noname 0.0535 61 H18 21.5367 -3.3027 -2.0569 H 1 noname 0.0572 62 H19 22.8897 -4.2307 -2.7419 H 1 noname 0.0572 63 H20 19.9266 -4.9027 -3.0339 H 1 noname 0.0303 64 H21 20.9386 -4.1207 -4.2659 H 1 noname 0.0303 65 H22 22.3486 -6.1267 -4.4419 H 1 noname 0.0431 66 H23 21.5076 -6.8587 -3.0649 H 1 noname 0.0431 67 H24 21.3365 -6.2296 -6.6419 H 1 noname 0.0430 68 H25 20.1385 -5.0766 -6.0239 H 1 noname 0.0430 69 H26 21.6605 -8.3726 -5.4998 H 1 noname 0.0430 70 H27 20.7035 -8.7476 -4.0528 H 1 noname 0.0430 71 H28 18.3024 -6.5855 -6.5968 H 1 noname 0.0279 72 H29 19.2954 -6.2375 -8.0279 H 1 noname 0.0279 73 H30 18.6444 -8.8506 -5.3808 H 1 noname 0.0279 74 H31 19.8584 -9.9776 -6.0228 H 1 noname 0.0279 75 H32 20.4613 -8.3865 -7.7938 H 1 noname 0.0267 76 H33 18.7073 -8.6705 -7.8308 H 1 noname 0.0267 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 44 1 6 4 6 2 7 4 45 1 8 5 7 2 9 5 46 1 10 6 7 1 11 6 47 1 12 7 8 1 13 8 9 2 14 8 48 1 15 9 10 1 16 10 11 1 17 10 49 1 18 11 12 2 19 11 13 1 20 13 14 1 21 13 50 1 22 14 15 2 23 14 16 1 24 15 17 1 25 15 51 1 26 16 18 2 27 16 52 1 28 17 19 1 29 17 20 2 30 18 20 1 31 18 53 1 32 20 21 1 33 21 22 1 34 22 23 1 35 22 24 2 36 23 25 1 37 23 26 2 38 24 27 1 39 24 54 1 40 25 28 1 41 25 29 2 42 26 30 1 43 26 55 1 44 27 28 2 45 27 56 1 46 29 31 1 47 29 57 1 48 30 32 1 49 30 31 2 50 31 33 1 51 32 34 1 52 33 35 1 53 34 58 1 54 34 59 1 55 34 60 1 56 35 36 1 57 35 61 1 58 35 62 1 59 36 37 1 60 36 63 1 61 36 64 1 62 37 38 1 63 37 65 1 64 37 66 1 65 38 39 1 66 38 40 1 67 39 41 1 68 39 67 1 69 39 68 1 70 40 42 1 71 40 69 1 72 40 70 1 73 41 43 1 74 41 71 1 75 41 72 1 76 42 43 1 77 42 73 1 78 42 74 1 79 43 75 1 80 43 76 1 @SUBSTRUCTURE 1 noname 1