@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50443646 41 45 1 SMALL USER_CHARGES @ATOM 1 F1 28.1282 -2.6219 -1.4851 F 1 noname -0.1633 2 C1 28.8821 -2.0359 -0.5961 C.2 1 noname 0.0318 3 C2 28.3791 -0.9959 0.2218 C.2 1 noname 0.0050 4 C3 30.2131 -2.4708 -0.4601 C.2 1 noname -0.0062 5 C4 29.2410 -0.4099 1.1748 C.2 1 noname -0.0356 6 C5 26.9841 -0.5059 0.1079 C.3 1 noname 0.0456 7 C6 31.0560 -1.8758 0.4918 C.2 1 noname -0.0448 8 C7 30.5689 -0.8449 1.3108 C.2 1 noname -0.0618 9 N1 26.0741 -1.5798 0.3219 N.3 1 noname -0.0403 10 C8 26.7581 0.1611 -1.2649 C.3 1 noname -0.0212 11 C9 24.7391 -1.4137 0.3959 C.2 1 noname 0.1570 12 C10 25.9501 1.4580 -1.3829 C.3 1 noname -0.0483 13 C11 27.4591 1.4741 -1.6279 C.3 1 noname -0.0483 14 O1 24.0801 -0.2437 0.2750 O.3 1 noname -0.3190 15 N2 23.8651 -2.4077 0.6020 N.2 1 noname -0.1355 16 C12 22.7801 -0.5747 0.4140 C.2 1 noname 0.1131 17 N3 22.6761 -1.8986 0.6140 N.2 1 noname -0.1255 18 C13 21.7131 0.3342 0.3541 C.2 1 noname 0.0131 19 C14 20.3501 0.0863 0.4901 C.2 1 noname 0.0203 20 C15 21.8160 1.7092 0.1381 C.2 1 noname -0.0576 21 C16 19.6820 1.2973 0.3552 C.2 1 noname 0.0891 22 C17 19.5900 -1.0686 0.7201 C.2 1 noname 0.0287 23 N4 20.5880 2.2602 0.1442 N.3 1 noname 0.0089 24 N5 18.3350 1.3823 0.4412 N.2 1 noname -0.2148 25 N6 18.2391 -0.9435 0.7992 N.2 1 noname -0.2491 26 C18 17.6090 0.2554 0.6642 C.2 1 noname 0.0568 27 H1 30.5710 -3.2218 -1.0520 H 1 noname 0.0653 28 H2 28.9000 0.3430 1.7748 H 1 noname 0.0627 29 H3 26.7991 0.2491 0.8769 H 1 noname 0.0524 30 H4 32.0209 -2.1937 0.5899 H 1 noname 0.0623 31 H5 31.1809 -0.4118 2.0029 H 1 noname 0.0622 32 H6 26.4291 -2.4757 0.4309 H 1 noname 0.1324 33 H7 26.6381 -0.5968 -2.0399 H 1 noname 0.0322 34 H8 25.2551 1.5871 -2.2128 H 1 noname 0.0270 35 H9 25.5401 1.9341 -0.4919 H 1 noname 0.0270 36 H10 27.8480 1.6201 -2.6348 H 1 noname 0.0270 37 H11 28.1240 1.9551 -0.9099 H 1 noname 0.0270 38 H12 22.6869 2.2222 -0.0037 H 1 noname 0.0797 39 H13 20.0330 -1.9815 0.8251 H 1 noname 0.0847 40 H14 20.3900 3.2012 0.0162 H 1 noname 0.1537 41 H15 16.5930 0.3084 0.7313 H 1 noname 0.1062 @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 27 1 8 5 8 2 9 5 28 1 10 6 9 1 11 6 10 1 12 6 29 1 13 7 8 1 14 7 30 1 15 8 31 1 16 9 11 1 17 9 32 1 18 10 12 1 19 10 13 1 20 10 33 1 21 11 14 1 22 11 15 2 23 12 13 1 24 12 34 1 25 12 35 1 26 13 36 1 27 13 37 1 28 14 16 1 29 15 17 1 30 16 18 1 31 16 17 2 32 18 19 1 33 18 20 2 34 19 21 2 35 19 22 1 36 20 23 1 37 20 38 1 38 21 24 1 39 21 23 1 40 22 25 2 41 22 39 1 42 23 40 1 43 24 26 2 44 25 26 1 45 26 41 1 @SUBSTRUCTURE 1 noname 1