@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50442264 59 62 1 SMALL USER_CHARGES @ATOM 1 Cl1 12.8325 -14.7533 -0.4531 Cl 1 noname -0.0607 2 C1 12.0335 -15.6052 -1.6921 C.2 1 noname 0.0542 3 C2 11.0074 -14.9242 -2.3900 C.2 1 noname 0.0560 4 C3 12.3474 -16.9601 -2.0150 C.2 1 noname 0.0302 5 F1 10.6724 -13.6881 -2.1259 F 1 noname -0.1575 6 C4 10.2954 -15.5721 -3.4069 C.2 1 noname 0.0108 7 C5 11.6094 -17.5921 -3.0579 C.2 1 noname 0.0006 8 C6 13.4033 -17.7151 -1.2650 C.3 1 noname 0.0348 9 C7 10.5954 -16.8960 -3.7399 C.2 1 noname -0.0095 10 Cl2 11.8663 -19.1890 -3.5769 Cl 1 noname -0.0816 11 S1 13.1323 -17.6980 0.5219 S.3 1 noname -0.1008 12 C8 14.8282 -17.2351 -1.5959 C.3 1 noname -0.0487 13 C9 11.6173 -18.5299 0.6760 C.2 1 noname -0.0047 14 C10 11.5632 -19.9199 0.8280 C.2 1 noname 0.0431 15 C11 10.4122 -17.8129 0.6180 C.2 1 noname -0.0112 16 N1 10.3592 -20.5288 0.9151 N.2 1 noname -0.2601 17 N2 12.6821 -20.6538 0.8821 N.3 1 noname -0.1130 18 C12 9.1442 -18.4438 0.6901 C.2 1 noname -0.0367 19 C13 9.1851 -19.8528 0.8551 C.2 1 noname 0.0056 20 C14 7.9072 -17.7048 0.5981 C.2 1 noname -0.0106 21 C15 7.8782 -16.3137 0.3282 C.2 1 noname 0.0174 22 C16 6.6442 -18.3297 0.7522 C.2 1 noname -0.0370 23 C17 6.6771 -15.5837 0.2472 C.2 1 noname 0.0634 24 C18 5.4422 -17.6087 0.6762 C.2 1 noname -0.0006 25 F2 6.7791 -14.3386 -0.1306 F 1 noname -0.1570 26 C19 5.4281 -16.2126 0.4653 C.2 1 noname 0.0371 27 C20 4.1721 -15.5336 0.4153 C.2 1 noname 0.0309 28 O1 3.1641 -16.2226 0.1264 O.2 1 noname -0.2914 29 N3 3.9341 -14.2036 0.6764 N.3 1 noname -0.0634 30 C21 4.7500 -13.3916 1.5324 C.3 1 noname 0.0189 31 C22 2.7420 -13.5606 0.2055 C.3 1 noname 0.0189 32 C23 3.9129 -12.8465 2.7014 C.3 1 noname 0.0113 33 C24 1.9080 -13.0525 1.3905 C.3 1 noname 0.0113 34 N4 2.7239 -12.1315 2.2025 N.3 1 noname -0.3037 35 C25 1.9299 -11.6235 3.3345 C.3 1 noname -0.0132 36 H1 9.5544 -15.0811 -3.9098 H 1 noname 0.0654 37 H2 13.3973 -18.7690 -1.5309 H 1 noname 0.0468 38 H3 10.0624 -17.3459 -4.4868 H 1 noname 0.0639 39 H4 14.9922 -17.2780 -2.6739 H 1 noname 0.0245 40 H5 15.0012 -16.2190 -1.2488 H 1 noname 0.0245 41 H6 15.5452 -17.8940 -1.1069 H 1 noname 0.0245 42 H7 10.4882 -16.8029 0.5171 H 1 noname 0.0642 43 H8 12.6221 -21.6158 0.9852 H 1 noname 0.1258 44 H9 13.5480 -20.2228 0.8191 H 1 noname 0.1258 45 H10 8.3321 -20.4037 0.9202 H 1 noname 0.0846 46 H11 8.7421 -15.8017 0.1532 H 1 noname 0.0660 47 H12 6.5701 -19.3286 0.9332 H 1 noname 0.0629 48 H13 4.5661 -18.1176 0.8052 H 1 noname 0.0631 49 H14 5.5729 -13.9485 1.9785 H 1 noname 0.0449 50 H15 5.1509 -12.5535 0.9615 H 1 noname 0.0449 51 H16 2.1190 -14.2175 -0.4023 H 1 noname 0.0449 52 H17 3.0279 -12.7065 -0.4094 H 1 noname 0.0449 53 H18 4.5309 -12.1625 3.2845 H 1 noname 0.0443 54 H19 3.6089 -13.6785 3.3405 H 1 noname 0.0443 55 H20 1.5770 -13.9025 1.9906 H 1 noname 0.0443 56 H21 1.0340 -12.5265 1.0046 H 1 noname 0.0443 57 H22 2.5338 -10.9364 3.9286 H 1 noname 0.0394 58 H23 1.5958 -12.4464 3.9686 H 1 noname 0.0394 59 H24 1.0579 -11.0854 2.9596 H 1 noname 0.0394 @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 8 1 8 6 9 2 9 6 36 1 10 7 10 1 11 7 9 1 12 8 11 1 13 8 12 1 14 8 37 1 15 9 38 1 16 11 13 1 17 12 39 1 18 12 40 1 19 12 41 1 20 13 14 2 21 13 15 1 22 14 16 1 23 14 17 1 24 15 18 2 25 15 42 1 26 16 19 2 27 17 43 1 28 17 44 1 29 18 20 1 30 18 19 1 31 19 45 1 32 20 21 2 33 20 22 1 34 21 23 1 35 21 46 1 36 22 24 2 37 22 47 1 38 23 25 1 39 23 26 2 40 24 26 1 41 24 48 1 42 26 27 1 43 27 28 2 44 27 29 1 45 29 30 1 46 29 31 1 47 30 32 1 48 30 49 1 49 30 50 1 50 31 33 1 51 31 51 1 52 31 52 1 53 32 34 1 54 32 53 1 55 32 54 1 56 33 34 1 57 33 55 1 58 33 56 1 59 34 35 1 60 35 57 1 61 35 58 1 62 35 59 1 @SUBSTRUCTURE 1 noname 1