@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50446280 48 51 1 SMALL USER_CHARGES @ATOM 1 Cl1 9.2352 -5.0060 3.7748 Cl 1 noname -0.0748 2 C1 8.2761 -5.8000 2.6228 C.2 1 noname 0.0216 3 C2 6.9950 -5.3580 2.1798 C.2 1 noname 0.0292 4 C3 8.8321 -6.9861 2.0998 C.2 1 noname -0.0118 5 C4 6.3279 -6.1460 1.2088 C.2 1 noname 0.0099 6 C5 6.2649 -4.1329 2.6379 C.3 1 noname 0.4176 7 C6 8.1450 -7.7401 1.1388 C.2 1 noname -0.0220 8 C7 6.8909 -7.3210 0.6718 C.2 1 noname -0.0099 9 F1 6.8849 -3.3398 3.5690 F 1 noname -0.1660 10 F2 6.0098 -3.3098 1.5659 F 1 noname -0.1660 11 F3 5.0598 -4.4889 3.1980 F 1 noname -0.1660 12 N1 6.2718 -8.1070 -0.2481 N.3 1 noname -0.1253 13 C8 5.4817 -7.6960 -1.2781 C.2 1 noname 0.1199 14 O1 5.2257 -6.4868 -1.4741 O.2 1 noname -0.2544 15 N2 4.9266 -8.5680 -2.1531 N.3 1 noname -0.1261 16 C9 5.0846 -9.9150 -2.1481 C.2 1 noname -0.0184 17 C10 6.3546 -10.5240 -2.1280 C.2 1 noname -0.0296 18 C11 3.9365 -10.7240 -2.2280 C.2 1 noname -0.0296 19 C12 6.4726 -11.9241 -2.1580 C.2 1 noname -0.0378 20 C13 4.0535 -12.1251 -2.2560 C.2 1 noname -0.0378 21 C14 5.3235 -12.7431 -2.2109 C.2 1 noname -0.0389 22 C15 5.4425 -14.1581 -2.2559 C.2 1 noname -0.0235 23 C16 6.0655 -14.9341 -1.2338 C.2 1 noname -0.0010 24 C17 4.9254 -14.8141 -3.3959 C.2 1 noname -0.0332 25 C18 6.1795 -16.3482 -1.3948 C.2 1 noname -0.0451 26 C19 6.5615 -14.3551 -0.0407 C.2 1 noname -0.0450 27 C20 5.0354 -16.2032 -3.5449 C.2 1 noname -0.0509 28 C21 6.8055 -17.1062 -0.3797 C.2 1 noname 0.0272 29 C22 5.6634 -16.9662 -2.5528 C.2 1 noname -0.0304 30 C23 7.1705 -15.1591 0.9313 C.2 1 noname -0.0069 31 N3 7.2734 -16.4921 0.7313 N.2 1 noname -0.2697 32 N4 6.9654 -18.4382 -0.4506 N.3 1 noname -0.1165 33 H1 9.7472 -7.3161 2.4149 H 1 noname 0.0638 34 H2 5.4028 -5.8539 0.8908 H 1 noname 0.0646 35 H3 8.5680 -8.5961 0.7768 H 1 noname 0.0639 36 H4 6.4458 -9.0580 -0.1900 H 1 noname 0.1385 37 H5 4.3316 -8.1939 -2.8211 H 1 noname 0.1385 38 H6 7.1986 -9.9510 -2.0980 H 1 noname 0.0639 39 H7 3.0104 -10.2970 -2.2620 H 1 noname 0.0639 40 H8 7.4046 -12.3431 -2.1479 H 1 noname 0.0629 41 H9 3.2054 -12.6911 -2.3069 H 1 noname 0.0629 42 H10 4.4734 -14.2800 -4.1409 H 1 noname 0.0629 43 H11 6.4814 -13.3539 0.1363 H 1 noname 0.0645 44 H12 4.6613 -16.6581 -4.3779 H 1 noname 0.0623 45 H13 5.7363 -17.9762 -2.6818 H 1 noname 0.0630 46 H14 7.5335 -14.7410 1.7894 H 1 noname 0.0840 47 H15 7.4024 -18.9072 0.2774 H 1 noname 0.1258 48 H16 6.6484 -18.9302 -1.2226 H 1 noname 0.1258 @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 33 1 8 5 8 2 9 5 34 1 10 6 9 1 11 6 10 1 12 6 11 1 13 7 8 1 14 7 35 1 15 8 12 1 16 12 13 1 17 12 36 1 18 13 14 2 19 13 15 1 20 15 16 1 21 15 37 1 22 16 17 2 23 16 18 1 24 17 19 1 25 17 38 1 26 18 20 2 27 18 39 1 28 19 21 2 29 19 40 1 30 20 21 1 31 20 41 1 32 21 22 1 33 22 23 1 34 22 24 2 35 23 25 1 36 23 26 2 37 24 27 1 38 24 42 1 39 25 28 2 40 25 29 1 41 26 30 1 42 26 43 1 43 27 29 2 44 27 44 1 45 28 31 1 46 28 32 1 47 29 45 1 48 30 31 2 49 30 46 1 50 32 47 1 51 32 48 1 @SUBSTRUCTURE 1 noname 1