@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50442262 50 52 1 SMALL USER_CHARGES @ATOM 1 Cl1 3.1585 -18.7792 7.2294 Cl 1 noname -0.0607 2 C1 2.0304 -19.4562 6.1484 C.2 1 noname 0.0542 3 C2 2.3443 -20.7182 5.5904 C.2 1 noname 0.0560 4 C3 0.8083 -18.8021 5.8054 C.2 1 noname 0.0302 5 F1 3.4504 -21.3592 5.8685 F 1 noname -0.1575 6 C4 1.4582 -21.3371 4.6994 C.2 1 noname 0.0108 7 C5 -0.0737 -19.4551 4.8974 C.2 1 noname 0.0006 8 C6 0.4642 -17.4530 6.3635 C.3 1 noname 0.0348 9 C7 0.2572 -20.7101 4.3554 C.2 1 noname -0.0095 10 Cl2 -1.5478 -18.8030 4.3615 Cl 1 noname -0.0816 11 S1 0.0972 -16.2419 5.0725 S.3 1 noname -0.1008 12 C8 -0.6878 -17.5100 7.3836 C.3 1 noname -0.0487 13 C9 1.6232 -16.0829 4.2615 C.2 1 noname -0.0047 14 C10 2.5282 -15.0757 4.6156 C.2 1 noname 0.0431 15 C11 1.9822 -16.9819 3.2445 C.2 1 noname -0.0112 16 N1 3.7152 -14.9987 3.9746 N.2 1 noname -0.2601 17 N2 2.2391 -14.1927 5.5797 N.3 1 noname -0.1130 18 C12 3.2322 -16.9178 2.5755 C.2 1 noname -0.0367 19 C13 4.0822 -15.8627 2.9956 C.2 1 noname 0.0056 20 C14 3.6102 -17.8628 1.5505 C.2 1 noname -0.0108 21 C15 4.8232 -17.7447 0.8265 C.2 1 noname 0.0174 22 C16 2.7861 -18.9598 1.1966 C.2 1 noname -0.0371 23 C17 5.2022 -18.6657 -0.1684 C.2 1 noname 0.0632 24 C18 3.1591 -19.8838 0.2086 C.2 1 noname -0.0007 25 F2 6.2742 -18.3677 -0.8494 F 1 noname -0.1570 26 C19 4.3921 -19.7857 -0.4733 C.2 1 noname 0.0370 27 C20 4.7101 -20.7697 -1.4603 C.2 1 noname 0.0289 28 O1 3.7460 -21.3847 -1.9783 O.2 1 noname -0.2919 29 N3 5.9571 -21.1457 -1.9073 N.3 1 noname -0.0695 30 C21 6.0650 -21.9007 -3.1173 C.3 1 noname -0.0057 31 C22 7.1731 -20.9637 -1.1772 C.3 1 noname -0.0057 32 H1 1.6852 -22.2481 4.2965 H 1 noname 0.0654 33 H2 1.2982 -17.0229 6.9116 H 1 noname 0.0468 34 H3 -0.3708 -21.1811 3.7005 H 1 noname 0.0639 35 H4 -1.6249 -17.8029 6.9146 H 1 noname 0.0245 36 H5 -0.8168 -16.5219 7.8267 H 1 noname 0.0245 37 H6 -0.4458 -18.2199 8.1757 H 1 noname 0.0245 38 H7 1.2981 -17.6949 3.0055 H 1 noname 0.0642 39 H8 1.3890 -14.2406 6.0447 H 1 noname 0.1258 40 H9 2.8821 -13.5046 5.8107 H 1 noname 0.1258 41 H10 5.0012 -15.7256 2.5816 H 1 noname 0.0846 42 H11 5.4492 -16.9587 0.9936 H 1 noname 0.0660 43 H12 1.8930 -19.1198 1.6596 H 1 noname 0.0629 44 H13 2.5210 -20.6568 0.0076 H 1 noname 0.0631 45 H14 7.1070 -22.1237 -3.3523 H 1 noname 0.0399 46 H15 5.5239 -22.8438 -3.0193 H 1 noname 0.0399 47 H16 5.6410 -21.3307 -3.9453 H 1 noname 0.0399 48 H17 7.7011 -21.9167 -1.1192 H 1 noname 0.0399 49 H18 7.8101 -20.2466 -1.6962 H 1 noname 0.0399 50 H19 7.0020 -20.6306 -0.1531 H 1 noname 0.0399 @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 32 1 10 7 10 1 11 7 9 1 12 8 11 1 13 8 12 1 14 8 33 1 15 9 34 1 16 11 13 1 17 12 35 1 18 12 36 1 19 12 37 1 20 13 14 2 21 13 15 1 22 14 16 1 23 14 17 1 24 15 18 2 25 15 38 1 26 16 19 2 27 17 39 1 28 17 40 1 29 18 20 1 30 18 19 1 31 19 41 1 32 20 21 2 33 20 22 1 34 21 23 1 35 21 42 1 36 22 24 2 37 22 43 1 38 23 25 1 39 23 26 2 40 24 26 1 41 24 44 1 42 26 27 1 43 27 28 2 44 27 29 1 45 29 30 1 46 29 31 1 47 30 45 1 48 30 46 1 49 30 47 1 50 31 48 1 51 31 49 1 52 31 50 1 @SUBSTRUCTURE 1 noname 1