@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3491 62 64 1 SMALL USER_CHARGES @ATOM 1 Cl1 15.9739 -6.5139 -3.7963 Cl 1 noname -0.0774 2 C1 17.0068 -5.9119 -2.5873 C.2 1 noname 0.0113 3 C2 16.7217 -6.0059 -1.1963 C.2 1 noname 0.0254 4 C3 18.2027 -5.3069 -3.0202 C.2 1 noname -0.0217 5 C4 17.6577 -5.4808 -0.2623 C.2 1 noname 0.0113 6 C5 15.5257 -6.6258 -0.7473 C.2 1 noname 0.0254 7 C6 19.1165 -4.7919 -2.0912 C.2 1 noname -0.0407 8 Cl2 17.4276 -5.5348 1.4216 Cl 1 noname -0.0774 9 C7 18.8456 -4.8788 -0.7192 C.2 1 noname -0.0217 10 C8 15.4937 -7.9846 -0.3512 C.2 1 noname 0.0649 11 C9 14.3348 -5.8698 -0.6822 C.2 1 noname 0.0045 12 N1 14.3157 -8.5155 0.0707 N.2 1 noname -0.1849 13 N2 16.6286 -8.7365 -0.3952 N.3 1 noname -0.1422 14 C10 13.1418 -6.4627 -0.2352 C.2 1 noname 0.0027 15 C11 13.1577 -7.8205 0.1417 C.2 1 noname 0.0606 16 C12 16.7695 -10.0344 -0.0322 C.2 1 noname -0.0096 17 C13 11.9148 -5.7867 -0.1311 C.2 1 noname 0.0300 18 N3 12.0307 -8.4264 0.5758 N.2 1 noname -0.1930 19 S1 18.3454 -10.7263 -0.2051 S.2 1 noname -0.1096 20 N4 15.7635 -10.7933 0.4538 N.3 1 noname -0.1106 21 N5 10.8178 -6.4446 0.3179 N.2 1 noname -0.2263 22 C14 10.8598 -7.7524 0.6698 C.2 1 noname 0.0981 23 C15 15.9415 -12.1451 0.8358 C.3 1 noname -0.0012 24 N6 9.7438 -8.3593 1.1129 N.3 1 noname -0.0681 25 C16 14.6145 -12.7011 1.3659 C.3 1 noname -0.0522 26 C17 9.7187 -9.7332 1.4659 C.3 1 noname 0.0041 27 C18 8.3338 -10.1181 2.0059 C.3 1 noname -0.0273 28 C19 8.2617 -11.6300 2.2850 C.3 1 noname -0.0006 29 N7 9.3206 -12.0569 3.2260 N.3 1 noname -0.3037 30 C20 9.0326 -11.6228 4.6139 C.3 1 noname -0.0046 31 C21 9.5285 -13.5177 3.1311 C.3 1 noname -0.0046 32 C22 10.2385 -10.8568 5.1669 C.3 1 noname -0.0524 33 C23 10.7984 -13.9596 3.8711 C.3 1 noname -0.0524 34 H1 18.4196 -5.2368 -4.0161 H 1 noname 0.0638 35 H2 19.9805 -4.3558 -2.4142 H 1 noname 0.0623 36 H3 19.5245 -4.4988 -0.0572 H 1 noname 0.0638 37 H4 14.3377 -4.8857 -0.9601 H 1 noname 0.0638 38 H5 17.4295 -8.2955 -0.7161 H 1 noname 0.1375 39 H6 11.8418 -4.8017 -0.3890 H 1 noname 0.0848 40 H7 14.8855 -10.3952 0.5518 H 1 noname 0.1299 41 H8 16.2604 -12.7371 -0.0240 H 1 noname 0.0429 42 H9 16.6964 -12.2151 1.6218 H 1 noname 0.0429 43 H10 8.9297 -7.8373 1.1879 H 1 noname 0.1312 44 H11 14.7484 -13.7420 1.6589 H 1 noname 0.0243 45 H12 14.2925 -12.1221 2.2318 H 1 noname 0.0243 46 H13 13.8525 -12.6420 0.5869 H 1 noname 0.0243 47 H14 10.4686 -9.9291 2.2339 H 1 noname 0.0433 48 H15 9.9427 -10.3401 0.5860 H 1 noname 0.0433 49 H16 7.5748 -9.8631 1.2660 H 1 noname 0.0293 50 H17 8.1357 -9.5601 2.9219 H 1 noname 0.0293 51 H18 7.2787 -11.8799 2.6870 H 1 noname 0.0431 52 H19 8.3837 -12.1429 1.3301 H 1 noname 0.0431 53 H20 8.1666 -10.9608 4.6520 H 1 noname 0.0427 54 H21 8.8266 -12.4777 5.2600 H 1 noname 0.0427 55 H22 8.6656 -14.0486 3.5391 H 1 noname 0.0427 56 H23 9.6475 -13.7996 2.0842 H 1 noname 0.0427 57 H24 10.0424 -10.5678 6.1999 H 1 noname 0.0243 58 H25 11.1283 -11.4847 5.1330 H 1 noname 0.0243 59 H26 10.4074 -9.9598 4.5710 H 1 noname 0.0243 60 H27 10.9704 -15.0205 3.6901 H 1 noname 0.0243 61 H28 11.6523 -13.3896 3.5032 H 1 noname 0.0243 62 H29 10.6873 -13.7966 4.9431 H 1 noname 0.0243 @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 34 1 8 5 8 1 9 5 9 2 10 6 10 1 11 6 11 2 12 7 9 1 13 7 35 1 14 9 36 1 15 10 12 2 16 10 13 1 17 11 14 1 18 11 37 1 19 12 15 1 20 13 16 1 21 13 38 1 22 14 17 2 23 14 15 1 24 15 18 2 25 16 19 2 26 16 20 1 27 17 21 1 28 17 39 1 29 18 22 1 30 20 23 1 31 20 40 1 32 21 22 2 33 22 24 1 34 23 25 1 35 23 41 1 36 23 42 1 37 24 26 1 38 24 43 1 39 25 44 1 40 25 45 1 41 25 46 1 42 26 27 1 43 26 47 1 44 26 48 1 45 27 28 1 46 27 49 1 47 27 50 1 48 28 29 1 49 28 51 1 50 28 52 1 51 29 30 1 52 29 31 1 53 30 32 1 54 30 53 1 55 30 54 1 56 31 33 1 57 31 55 1 58 31 56 1 59 32 57 1 60 32 58 1 61 32 59 1 62 33 60 1 63 33 61 1 64 33 62 1 @SUBSTRUCTURE 1 noname 1