@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3497 68 72 1 SMALL USER_CHARGES @ATOM 1 Cl1 17.3905 -5.2872 1.0013 Cl 1 noname -0.0774 2 C1 17.5885 -5.4402 -0.6806 C.2 1 noname 0.0105 3 C2 16.6684 -6.1312 -1.5176 C.2 1 noname 0.0253 4 C3 18.7415 -4.8532 -1.2356 C.2 1 noname -0.0218 5 C4 16.9384 -6.2201 -2.9127 C.2 1 noname 0.0105 6 C5 15.5003 -6.7272 -0.9706 C.2 1 noname 0.0174 7 C6 18.9955 -4.9451 -2.6096 C.2 1 noname -0.0414 8 Cl2 15.9143 -7.0091 -4.0176 Cl 1 noname -0.0774 9 C7 18.0994 -5.6271 -3.4436 C.2 1 noname -0.0218 10 C8 15.4043 -8.1222 -0.7585 C.2 1 noname 0.0640 11 C9 14.3912 -5.9201 -0.6345 C.2 1 noname 0.0002 12 N1 14.2632 -8.6461 -0.2465 N.2 1 noname -0.1941 13 N2 16.4163 -8.9561 -1.0655 N.3 1 noname 0.1097 14 C10 13.2222 -6.5010 -0.1114 C.2 1 noname -0.0056 15 C11 13.1831 -7.8980 0.0755 C.2 1 noname 0.0567 16 S1 16.3212 -10.6172 -0.8164 S 1 noname -0.0905 17 C12 12.0701 -5.7770 0.2345 C.2 1 noname 0.0272 18 N3 12.0690 -8.4920 0.5596 N.2 1 noname -0.1935 19 O1 17.6102 -11.1132 -1.6044 O.2 1 noname -0.1941 20 O2 16.1361 -10.8241 0.7496 O.2 1 noname -0.1941 21 C13 14.9441 -11.2462 -1.6714 C.2 1 noname 0.0195 22 N4 10.9810 -6.4290 0.7126 N.2 1 noname -0.2267 23 C14 10.9659 -7.7729 0.8766 C.2 1 noname 0.0981 24 C15 13.9110 -11.9022 -0.9763 C.2 1 noname 0.0132 25 C16 14.8501 -11.0841 -3.0664 C.2 1 noname 0.0132 26 N5 9.8518 -8.3749 1.3327 N.3 1 noname -0.0681 27 C17 12.7909 -12.3931 -1.6693 C.2 1 noname -0.0361 28 C18 13.7300 -11.5741 -3.7604 C.2 1 noname -0.0361 29 C19 9.7727 -9.7800 1.5088 C.3 1 noname 0.0041 30 C20 12.6998 -12.2271 -3.0623 C.2 1 noname -0.0295 31 C21 8.3506 -10.1879 1.9208 C.3 1 noname -0.0273 32 C22 8.2635 -11.7039 2.1689 C.3 1 noname -0.0005 33 N6 8.8545 -12.4879 1.0639 N.3 1 noname -0.3006 34 C23 8.0454 -12.3958 -0.1690 C.3 1 noname 0.0111 35 C24 8.9845 -13.9029 1.4590 C.3 1 noname 0.0111 36 C25 8.7244 -13.1858 -1.2970 C.3 1 noname 0.0108 37 C26 9.6745 -14.6929 0.3380 C.3 1 noname 0.0108 38 N7 8.8873 -14.5988 -0.9060 N.3 1 noname -0.3037 39 C27 9.5653 -15.3398 -1.9829 C.3 1 noname -0.0132 40 H1 19.4085 -4.3551 -0.6435 H 1 noname 0.0638 41 H2 19.8345 -4.5170 -3.0036 H 1 noname 0.0623 42 H3 18.3023 -5.6830 -4.4436 H 1 noname 0.0638 43 H4 14.4332 -4.9090 -0.7784 H 1 noname 0.0638 44 H5 17.2302 -8.5921 -1.4444 H 1 noname 0.1522 45 H6 12.0420 -4.7619 0.1236 H 1 noname 0.0848 46 H7 13.9719 -12.0171 0.0357 H 1 noname 0.0639 47 H8 15.5950 -10.6060 -3.5734 H 1 noname 0.0639 48 H9 9.0767 -7.8279 1.5318 H 1 noname 0.1312 49 H10 12.0448 -12.8661 -1.1602 H 1 noname 0.0623 50 H11 13.6639 -11.4530 -4.7714 H 1 noname 0.0623 51 H12 10.4777 -10.0949 2.2808 H 1 noname 0.0433 52 H13 10.0267 -10.2769 0.5698 H 1 noname 0.0433 53 H14 11.8847 -12.5810 -3.5653 H 1 noname 0.0622 54 H15 7.6485 -9.9028 1.1368 H 1 noname 0.0293 55 H16 8.0775 -9.6658 2.8389 H 1 noname 0.0293 56 H17 7.2204 -11.9859 2.3169 H 1 noname 0.0431 57 H18 8.8125 -11.9179 3.0880 H 1 noname 0.0431 58 H19 7.0443 -12.7968 0.0030 H 1 noname 0.0443 59 H20 7.9624 -11.3567 -0.4859 H 1 noname 0.0443 60 H21 8.0004 -14.3349 1.6550 H 1 noname 0.0443 61 H22 9.5924 -13.9799 2.3620 H 1 noname 0.0443 62 H23 8.1033 -13.1238 -2.1910 H 1 noname 0.0443 63 H24 9.6964 -12.7358 -1.5090 H 1 noname 0.0443 64 H25 9.7524 -15.7379 0.6420 H 1 noname 0.0443 65 H26 10.6774 -14.2928 0.1850 H 1 noname 0.0443 66 H27 9.6663 -16.3878 -1.6999 H 1 noname 0.0394 67 H28 8.9752 -15.2808 -2.8979 H 1 noname 0.0394 68 H29 10.5563 -14.9217 -2.1689 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 40 1 8 5 8 1 9 5 9 2 10 6 10 1 11 6 11 2 12 7 9 1 13 7 41 1 14 9 42 1 15 10 12 2 16 10 13 1 17 11 14 1 18 11 43 1 19 12 15 1 20 13 16 1 21 13 44 1 22 14 17 2 23 14 15 1 24 15 18 2 25 16 19 2 26 16 20 2 27 16 21 1 28 17 22 1 29 17 45 1 30 18 23 1 31 21 24 2 32 21 25 1 33 22 23 2 34 23 26 1 35 24 27 1 36 24 46 1 37 25 28 2 38 25 47 1 39 26 29 1 40 26 48 1 41 27 30 2 42 27 49 1 43 28 30 1 44 28 50 1 45 29 31 1 46 29 51 1 47 29 52 1 48 30 53 1 49 31 32 1 50 31 54 1 51 31 55 1 52 32 33 1 53 32 56 1 54 32 57 1 55 33 34 1 56 33 35 1 57 34 36 1 58 34 58 1 59 34 59 1 60 35 37 1 61 35 60 1 62 35 61 1 63 36 38 1 64 36 62 1 65 36 63 1 66 37 38 1 67 37 64 1 68 37 65 1 69 38 39 1 70 39 66 1 71 39 67 1 72 39 68 1 @SUBSTRUCTURE 1 noname 1