@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50443987 56 60 1 SMALL USER_CHARGES @ATOM 1 Cl1 16.5570 -16.1094 -1.4168 Cl 1 noname -0.0642 2 C1 15.7589 -16.0213 0.0761 C.2 1 noname 0.0349 3 C2 15.3339 -17.1822 0.7611 C.2 1 noname 0.0270 4 C3 15.5159 -14.7533 0.6411 C.2 1 noname -0.0097 5 F1 15.5329 -18.3812 0.2811 F 1 noname -0.1617 6 C4 14.6719 -17.0622 1.9961 C.2 1 noname -0.0008 7 C5 14.8699 -14.6293 1.8861 C.2 1 noname -0.0240 8 C6 14.4379 -15.7942 2.5531 C.2 1 noname -0.0392 9 N1 14.6489 -13.3773 2.3651 N.3 1 noname 0.0049 10 C7 14.8158 -12.9572 3.6511 C.2 1 noname 0.0442 11 N2 15.2647 -13.8121 4.6071 N.2 1 noname -0.2405 12 C8 14.5347 -11.6192 4.0071 C.2 1 noname -0.0127 13 C9 15.4507 -13.4401 5.8941 C.2 1 noname 0.0481 14 C10 14.7387 -11.2562 5.3601 C.2 1 noname 0.0543 15 C11 14.0627 -10.6482 3.0992 C.2 1 noname 0.0174 16 N3 15.1857 -12.1661 6.2561 N.2 1 noname -0.2501 17 C12 14.4726 -9.9452 5.7862 C.2 1 noname 0.0349 18 C13 13.8057 -9.3262 3.5242 C.2 1 noname 0.0245 19 C14 13.9976 -8.9782 4.8773 C.2 1 noname 0.0519 20 N4 13.3227 -8.3562 2.7013 N.3 1 noname -0.1248 21 O1 13.7136 -7.6892 5.2393 O.3 1 noname -0.2606 22 C15 13.5846 -8.1772 1.3804 C.2 1 noname 0.0453 23 C16 13.7205 -7.2192 6.5923 C.3 1 noname 0.0898 24 O2 14.3505 -8.9391 0.7474 O.2 1 noname -0.2726 25 N5 13.0226 -7.1242 0.7325 N.3 1 noname -0.0440 26 C17 12.5675 -7.8061 7.4214 C.3 1 noname 0.0736 27 C18 13.4685 -5.7052 6.6164 C.3 1 noname -0.0003 28 C19 12.1456 -6.1971 1.3625 C.3 1 noname 0.0710 29 C20 13.2695 -6.8461 -0.6383 C.3 1 noname 0.0131 30 O3 12.0684 -6.7121 8.1764 O.3 1 noname -0.3785 31 C21 12.1545 -5.5382 7.3834 C.3 1 noname 0.0494 32 C22 11.5845 -5.3421 0.2146 C.3 1 noname 0.2620 33 C23 12.6645 -5.4571 -0.8653 C.3 1 noname 0.0257 34 F2 10.4015 -5.8721 -0.2443 F 1 noname -0.2052 35 F3 11.3795 -4.0392 0.5986 F 1 noname -0.2052 36 H1 15.8139 -13.9093 0.1481 H 1 noname 0.0656 37 H2 14.3569 -17.8972 2.4931 H 1 noname 0.0654 38 H3 13.9459 -15.7231 3.4441 H 1 noname 0.0640 39 H4 14.3868 -12.7072 1.7162 H 1 noname 0.1357 40 H5 15.7877 -14.1130 6.5821 H 1 noname 0.1062 41 H6 13.8957 -10.9042 2.1263 H 1 noname 0.0648 42 H7 14.6246 -9.6992 6.7632 H 1 noname 0.0673 43 H8 12.7697 -7.6812 3.1223 H 1 noname 0.1386 44 H9 14.6784 -7.4241 7.0723 H 1 noname 0.0633 45 H10 11.7835 -8.1811 6.7614 H 1 noname 0.0593 46 H11 12.9164 -8.6030 8.0784 H 1 noname 0.0593 47 H12 13.3814 -5.2962 5.6095 H 1 noname 0.0317 48 H13 14.2764 -5.2052 7.1534 H 1 noname 0.0317 49 H14 12.7095 -5.5801 2.0645 H 1 noname 0.0498 50 H15 11.3335 -6.7071 1.8855 H 1 noname 0.0498 51 H16 12.7725 -7.5880 -1.2663 H 1 noname 0.0438 52 H17 14.3385 -6.8241 -0.8563 H 1 noname 0.0438 53 H18 11.3175 -5.5011 6.6854 H 1 noname 0.0567 54 H19 12.1674 -4.6432 8.0054 H 1 noname 0.0567 55 H20 12.2515 -5.3590 -1.8702 H 1 noname 0.0341 56 H21 13.4344 -4.7001 -0.7043 H 1 noname 0.0341 @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 36 1 8 6 8 2 9 6 37 1 10 7 9 1 11 7 8 1 12 8 38 1 13 9 10 1 14 9 39 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 40 1 22 14 17 2 23 14 16 1 24 15 18 1 25 15 41 1 26 17 19 1 27 17 42 1 28 18 20 1 29 18 19 2 30 19 21 1 31 20 22 1 32 20 43 1 33 21 23 1 34 22 24 2 35 22 25 1 36 23 26 1 37 23 27 1 38 23 44 1 39 25 28 1 40 25 29 1 41 26 30 1 42 26 45 1 43 26 46 1 44 27 31 1 45 27 47 1 46 27 48 1 47 28 32 1 48 28 49 1 49 28 50 1 50 29 33 1 51 29 51 1 52 29 52 1 53 30 31 1 54 31 53 1 55 31 54 1 56 32 34 1 57 32 35 1 58 32 33 1 59 33 55 1 60 33 56 1 @SUBSTRUCTURE 1 noname 1