@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50448110 50 53 1 SMALL USER_CHARGES @ATOM 1 Cl1 20.1997 -6.2545 -2.0521 Cl 1 noname -0.0646 2 C1 18.7826 -6.7545 -1.2690 C.2 1 noname -0.0510 3 N1 18.2405 -7.9915 -1.2740 N.3 1 noname -0.0099 4 C2 17.9385 -5.9414 -0.5179 C.2 1 noname 0.0555 5 N2 17.1284 -7.9995 -0.6009 N.2 1 noname -0.2802 6 C3 18.7595 -9.1625 -1.9080 C.3 1 noname 0.0023 7 N3 18.0424 -4.6223 -0.2279 N.3 1 noname 0.0525 8 C4 16.8974 -6.7664 -0.1279 C.2 1 noname 0.0538 9 C5 17.7474 -9.7325 -2.9200 C.3 1 noname 0.1333 10 C6 19.0754 -10.2295 -0.8469 C.3 1 noname -0.0167 11 C7 19.0744 -4.0652 0.4451 C.2 1 noname 0.0859 12 F1 17.5193 -8.8264 -3.9280 F 1 noname -0.2437 13 C8 18.2903 -11.0395 -3.5220 C.3 1 noname 0.0320 14 C9 19.5774 -11.5135 -1.5239 C.3 1 noname 0.0008 15 N4 20.1224 -4.7842 0.9132 N.2 1 noname -0.2301 16 N5 19.0564 -2.7332 0.6712 N.2 1 noname -0.2538 17 N6 18.5553 -12.0295 -2.4569 N.3 1 noname -0.2927 18 C10 21.1514 -4.2192 1.5882 C.2 1 noname 0.0697 19 C11 20.0534 -2.1081 1.3392 C.2 1 noname 0.0405 20 C12 19.0243 -13.2925 -3.0569 C.3 1 noname 0.0566 21 N7 22.1654 -5.0031 2.0203 N.3 1 noname -0.0991 22 C13 21.1594 -2.8290 1.8333 C.2 1 noname 0.0106 23 C14 19.1092 -14.5135 -2.1388 C.3 1 noname 0.0646 24 C15 18.0042 -14.1125 -3.8499 C.3 1 noname 0.0646 25 C16 22.2064 -6.4041 1.7973 C.3 1 noname -0.0101 26 C17 22.2724 -2.1740 2.5683 C.3 1 noname 0.4206 27 O1 18.3081 -15.2535 -3.0538 O.3 1 noname -0.3778 28 F2 22.1223 -0.8149 2.7164 F 1 noname -0.1659 29 F3 22.3814 -2.7020 3.8314 F 1 noname -0.1659 30 F4 23.4594 -2.3740 1.9074 F 1 noname -0.1659 31 H1 19.6845 -8.9404 -2.4429 H 1 noname 0.0558 32 H2 17.3074 -4.0432 -0.4798 H 1 noname 0.1374 33 H3 16.0933 -6.4863 0.4351 H 1 noname 0.0874 34 H4 16.8033 -9.9424 -2.4139 H 1 noname 0.0695 35 H5 19.8444 -9.8534 -0.1718 H 1 noname 0.0300 36 H6 18.1763 -10.4575 -0.2728 H 1 noname 0.0300 37 H7 19.2073 -10.8314 -4.0770 H 1 noname 0.0461 38 H8 17.5452 -11.4385 -4.2110 H 1 noname 0.0461 39 H9 20.5064 -11.3025 -2.0568 H 1 noname 0.0431 40 H10 19.7764 -12.2535 -0.7488 H 1 noname 0.0431 41 H11 19.9913 -1.1000 1.4813 H 1 noname 0.0848 42 H12 19.9483 -13.1154 -3.6119 H 1 noname 0.0515 43 H13 22.9004 -4.5941 2.5024 H 1 noname 0.1293 44 H14 20.1132 -14.9065 -1.9728 H 1 noname 0.0583 45 H15 18.6422 -14.3805 -1.1618 H 1 noname 0.0583 46 H16 18.2131 -14.2175 -4.9149 H 1 noname 0.0583 47 H17 16.9721 -13.7744 -3.7468 H 1 noname 0.0583 48 H18 22.2013 -6.6141 0.7263 H 1 noname 0.0396 49 H19 21.3433 -6.8831 2.2644 H 1 noname 0.0396 50 H20 23.1184 -6.8091 2.2354 H 1 noname 0.0396 @BOND 1 1 2 1 2 2 3 1 3 2 4 2 4 3 5 1 5 3 6 1 6 4 7 1 7 4 8 1 8 5 8 2 9 6 9 1 10 6 10 1 11 6 31 1 12 7 11 1 13 7 32 1 14 8 33 1 15 9 12 1 16 9 13 1 17 9 34 1 18 10 14 1 19 10 35 1 20 10 36 1 21 11 15 2 22 11 16 1 23 13 17 1 24 13 37 1 25 13 38 1 26 14 17 1 27 14 39 1 28 14 40 1 29 15 18 1 30 16 19 2 31 17 20 1 32 18 21 1 33 18 22 2 34 19 22 1 35 19 41 1 36 20 23 1 37 20 24 1 38 20 42 1 39 21 25 1 40 21 43 1 41 22 26 1 42 23 27 1 43 23 44 1 44 23 45 1 45 24 27 1 46 24 46 1 47 24 47 1 48 25 48 1 49 25 49 1 50 25 50 1 51 26 28 1 52 26 29 1 53 26 30 1 @SUBSTRUCTURE 1 noname 1