@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50443982 65 70 1 SMALL USER_CHARGES @ATOM 1 Cl1 8.2143 -16.1150 -3.9228 Cl 1 noname -0.0642 2 C1 9.6513 -15.5679 -3.2077 C.2 1 noname 0.0349 3 C2 10.8553 -16.2989 -3.3067 C.2 1 noname 0.0270 4 C3 9.6353 -14.3478 -2.5027 C.2 1 noname -0.0097 5 F1 10.9253 -17.4368 -3.9467 F 1 noname -0.1617 6 C4 12.0273 -15.7988 -2.7086 C.2 1 noname -0.0008 7 C5 10.8042 -13.8548 -1.8876 C.2 1 noname -0.0240 8 C6 12.0023 -14.5807 -2.0106 C.2 1 noname -0.0392 9 N1 10.8352 -12.6727 -1.2186 N.3 1 noname 0.0049 10 C7 9.9571 -12.2646 -0.2605 C.2 1 noname 0.0442 11 N2 8.9350 -13.0686 0.1315 N.2 1 noname -0.2405 12 C8 10.1090 -11.0025 0.3555 C.2 1 noname -0.0127 13 C9 8.0480 -12.7146 1.0905 C.2 1 noname 0.0481 14 C10 9.1659 -10.6535 1.3556 C.2 1 noname 0.0543 15 C11 11.1330 -10.0895 0.0265 C.2 1 noname 0.0174 16 N3 8.1739 -11.5095 1.6896 N.2 1 noname -0.2501 17 C12 9.2509 -9.4094 2.0026 C.2 1 noname 0.0349 18 C13 11.2270 -8.8494 0.6856 C.2 1 noname 0.0245 19 C14 10.2659 -8.4993 1.6616 C.2 1 noname 0.0519 20 N4 12.2140 -7.9953 0.3176 N.3 1 noname -0.1250 21 O1 10.2939 -7.2982 2.3027 O.3 1 noname -0.2606 22 C15 13.1440 -7.4603 1.1527 C.2 1 noname 0.0439 23 C16 10.0238 -6.0991 1.5687 C.3 1 noname 0.0898 24 O2 13.2009 -7.8382 2.3468 O.2 1 noname -0.2729 25 N5 13.9990 -6.4852 0.7187 N.3 1 noname -0.0480 26 C17 10.2758 -4.8630 2.4318 C.3 1 noname 0.0736 27 C18 8.5467 -5.9471 1.1887 C.3 1 noname -0.0003 28 C19 13.9559 -5.9501 -0.6072 C.3 1 noname 0.0122 29 C20 14.9569 -5.8791 1.5937 C.3 1 noname 0.0122 30 O3 9.4787 -3.8670 1.8068 O.3 1 noname -0.3785 31 C21 8.2616 -4.4470 1.3478 C.3 1 noname 0.0494 32 C22 13.5599 -4.4670 -0.5322 C.3 1 noname 0.0148 33 C23 14.6299 -4.3850 1.7538 C.3 1 noname 0.0148 34 C24 14.5359 -3.7069 0.3788 C.3 1 noname 0.1707 35 O4 14.1038 -2.3578 0.5268 O.3 1 noname -0.3473 36 O5 15.8278 -3.6398 -0.2221 O.3 1 noname -0.3473 37 C25 15.1828 -1.4857 0.2308 C.3 1 noname 0.0737 38 C26 16.0378 -2.3258 -0.7131 C.3 1 noname 0.0737 39 H1 8.7692 -13.8098 -2.4356 H 1 noname 0.0656 40 H2 12.9013 -16.3208 -2.7806 H 1 noname 0.0654 41 H3 12.8613 -14.2266 -1.5865 H 1 noname 0.0640 42 H4 11.5812 -12.0856 -1.4105 H 1 noname 0.1357 43 H5 7.2949 -13.3486 1.3566 H 1 noname 0.1062 44 H6 11.8200 -10.3235 -0.6914 H 1 noname 0.0648 45 H7 8.5668 -9.1573 2.7177 H 1 noname 0.0673 46 H8 12.2479 -7.7393 -0.6143 H 1 noname 0.1386 47 H9 10.6398 -6.0221 0.6717 H 1 noname 0.0633 48 H10 11.3297 -4.5870 2.4308 H 1 noname 0.0593 49 H11 9.9267 -5.0360 3.4509 H 1 noname 0.0593 50 H12 7.9186 -6.5151 1.8758 H 1 noname 0.0317 51 H13 8.3757 -6.2750 0.1627 H 1 noname 0.0317 52 H14 14.9479 -6.0320 -1.0562 H 1 noname 0.0438 53 H15 13.2479 -6.4611 -1.2582 H 1 noname 0.0438 54 H16 15.9509 -5.9811 1.1568 H 1 noname 0.0438 55 H17 14.9729 -6.3371 2.5848 H 1 noname 0.0438 56 H18 7.9686 -4.0019 0.3968 H 1 noname 0.0567 57 H19 7.4755 -4.2929 2.0888 H 1 noname 0.0567 58 H20 12.5498 -4.3829 -0.1282 H 1 noname 0.0335 59 H21 13.5809 -4.0309 -1.5322 H 1 noname 0.0335 60 H22 13.6758 -4.2799 2.2719 H 1 noname 0.0335 61 H23 15.4099 -3.9019 2.3438 H 1 noname 0.0335 62 H24 14.8347 -0.5697 -0.2450 H 1 noname 0.0591 63 H25 15.7397 -1.2617 1.1409 H 1 noname 0.0591 64 H26 17.0898 -2.0437 -0.6671 H 1 noname 0.0591 65 H27 15.6597 -2.2447 -1.7331 H 1 noname 0.0591 @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 39 1 8 6 8 2 9 6 40 1 10 7 9 1 11 7 8 1 12 8 41 1 13 9 10 1 14 9 42 1 15 10 11 2 16 10 12 1 17 11 13 1 18 12 14 1 19 12 15 2 20 13 16 2 21 13 43 1 22 14 17 2 23 14 16 1 24 15 18 1 25 15 44 1 26 17 19 1 27 17 45 1 28 18 20 1 29 18 19 2 30 19 21 1 31 20 22 1 32 20 46 1 33 21 23 1 34 22 24 2 35 22 25 1 36 23 26 1 37 23 27 1 38 23 47 1 39 25 28 1 40 25 29 1 41 26 30 1 42 26 48 1 43 26 49 1 44 27 31 1 45 27 50 1 46 27 51 1 47 28 32 1 48 28 52 1 49 28 53 1 50 29 33 1 51 29 54 1 52 29 55 1 53 30 31 1 54 31 56 1 55 31 57 1 56 32 34 1 57 32 58 1 58 32 59 1 59 33 34 1 60 33 60 1 61 33 61 1 62 34 35 1 63 34 36 1 64 35 37 1 65 36 38 1 66 37 38 1 67 37 62 1 68 37 63 1 69 38 64 1 70 38 65 1 @SUBSTRUCTURE 1 noname 1