@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50443981 71 76 1 SMALL USER_CHARGES @ATOM 1 Cl1 22.9296 -8.7145 8.5343 Cl 1 noname -0.0642 2 C1 22.1177 -9.2164 7.1334 C.2 1 noname 0.0349 3 C2 22.7026 -10.1193 6.2185 C.2 1 noname 0.0270 4 C3 20.8277 -8.7104 6.8805 C.2 1 noname -0.0097 5 F1 23.8955 -10.6183 6.4055 F 1 noname -0.1617 6 C4 21.9976 -10.4993 5.0626 C.2 1 noname -0.0008 7 C5 20.1126 -9.1014 5.7286 C.2 1 noname -0.0240 8 C6 20.7136 -9.9873 4.8166 C.2 1 noname -0.0392 9 N1 18.8787 -8.6214 5.4276 N.3 1 noname 0.0049 10 C7 17.8177 -8.5233 6.2766 C.2 1 noname 0.0442 11 N2 17.9196 -8.9323 7.5686 N.2 1 noname -0.2405 12 C8 16.5857 -8.0103 5.8187 C.2 1 noname -0.0127 13 C9 16.8887 -8.8672 8.4406 C.2 1 noname 0.0481 14 C10 15.5197 -7.9563 6.7497 C.2 1 noname 0.0543 15 C11 16.3717 -7.5523 4.5008 C.2 1 noname 0.0174 16 N3 15.6997 -8.3812 8.0217 N.2 1 noname -0.2501 17 C12 14.2657 -7.4563 6.3598 C.2 1 noname 0.0349 18 C13 15.1107 -7.0583 4.1059 C.2 1 noname 0.0245 19 C14 14.0607 -7.0053 5.0429 C.2 1 noname 0.0519 20 N4 14.8657 -6.5963 2.8520 N.3 1 noname -0.1250 21 O1 12.8557 -6.5052 4.6470 O.3 1 noname -0.2606 22 C15 15.2476 -7.1792 1.6851 C.2 1 noname 0.0438 23 C16 11.6657 -7.2811 4.8190 C.3 1 noname 0.0898 24 O2 15.8915 -8.2541 1.7041 O.2 1 noname -0.2730 25 N5 14.9246 -6.6192 0.4792 N.3 1 noname -0.0482 26 C17 11.6777 -8.5640 3.9811 C.3 1 noname 0.0736 27 C18 10.4418 -6.5221 4.2921 C.3 1 noname -0.0003 28 C19 14.2116 -5.3852 0.3562 C.3 1 noname 0.0085 29 C20 15.3005 -7.2301 -0.7576 C.3 1 noname 0.0085 30 O3 10.3047 -8.7920 3.7042 O.3 1 noname -0.3785 31 C21 9.6767 -7.5450 3.4422 C.3 1 noname 0.0494 32 C22 15.0755 -4.3652 -0.4006 C.3 1 noname -0.0241 33 C23 16.2104 -6.2761 -1.5465 C.3 1 noname -0.0241 34 C24 15.5104 -4.9212 -1.7705 C.3 1 noname 0.0121 35 N6 16.4193 -3.9672 -2.4474 N.3 1 noname -0.3002 36 C25 15.7603 -2.6862 -2.7504 C.3 1 noname -0.0014 37 C26 16.8522 -4.4431 -3.7703 C.3 1 noname -0.0014 38 C27 16.6092 -2.0362 -3.8463 C.3 1 noname -0.0392 39 C28 17.3752 -3.1961 -4.4872 C.3 1 noname -0.0392 40 H1 20.4017 -8.0494 7.5325 H 1 noname 0.0656 41 H2 22.4175 -11.1482 4.3957 H 1 noname 0.0654 42 H3 20.2145 -10.2682 3.9707 H 1 noname 0.0640 43 H4 18.7257 -8.3723 4.5037 H 1 noname 0.1357 44 H5 17.0076 -9.1812 9.4046 H 1 noname 0.1062 45 H6 17.1336 -7.5732 3.8229 H 1 noname 0.0648 46 H7 13.5037 -7.4152 7.0368 H 1 noname 0.0673 47 H8 14.3107 -5.8063 2.7900 H 1 noname 0.1386 48 H9 11.4987 -7.5301 5.8690 H 1 noname 0.0633 49 H10 12.1156 -9.3969 4.5312 H 1 noname 0.0593 50 H11 12.2196 -8.4000 3.0482 H 1 noname 0.0593 51 H12 9.8267 -6.1761 5.1241 H 1 noname 0.0317 52 H13 10.7447 -5.6751 3.6751 H 1 noname 0.0317 53 H14 13.9385 -4.9502 1.3172 H 1 noname 0.0436 54 H15 13.2946 -5.5602 -0.2076 H 1 noname 0.0436 55 H16 15.8294 -8.1740 -0.6185 H 1 noname 0.0436 56 H17 14.4015 -7.4301 -1.3435 H 1 noname 0.0436 57 H18 9.7797 -7.2990 2.3842 H 1 noname 0.0567 58 H19 8.6228 -7.5780 3.7182 H 1 noname 0.0567 59 H20 15.9614 -4.1332 0.1933 H 1 noname 0.0296 60 H21 14.4944 -3.4532 -0.5395 H 1 noname 0.0296 61 H22 16.4444 -6.7371 -2.5054 H 1 noname 0.0296 62 H23 17.1363 -6.1211 -0.9905 H 1 noname 0.0296 63 H24 14.6214 -5.0841 -2.3834 H 1 noname 0.0468 64 H25 14.7503 -2.8532 -3.1293 H 1 noname 0.0430 65 H26 15.7243 -2.0462 -1.8674 H 1 noname 0.0430 66 H27 16.0082 -4.8560 -4.3262 H 1 noname 0.0430 67 H28 17.6422 -5.1900 -3.6813 H 1 noname 0.0430 68 H29 17.3101 -1.3252 -3.4083 H 1 noname 0.0280 69 H30 15.9732 -1.5352 -4.5772 H 1 noname 0.0280 70 H31 17.1831 -3.2551 -5.5581 H 1 noname 0.0280 71 H32 18.4431 -3.0811 -4.3012 H 1 noname 0.0280 @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 6 8 2 9 6 41 1 10 7 9 1 11 7 8 1 12 8 42 1 13 9 10 1 14 9 43 1 15 10 11 2 16 10 12 1 17 11 13 1 18 12 14 1 19 12 15 2 20 13 16 2 21 13 44 1 22 14 17 2 23 14 16 1 24 15 18 1 25 15 45 1 26 17 19 1 27 17 46 1 28 18 20 1 29 18 19 2 30 19 21 1 31 20 22 1 32 20 47 1 33 21 23 1 34 22 24 2 35 22 25 1 36 23 26 1 37 23 27 1 38 23 48 1 39 25 28 1 40 25 29 1 41 26 30 1 42 26 49 1 43 26 50 1 44 27 31 1 45 27 51 1 46 27 52 1 47 28 32 1 48 28 53 1 49 28 54 1 50 29 33 1 51 29 55 1 52 29 56 1 53 30 31 1 54 31 57 1 55 31 58 1 56 32 34 1 57 32 59 1 58 32 60 1 59 33 34 1 60 33 61 1 61 33 62 1 62 34 35 1 63 34 63 1 64 35 36 1 65 35 37 1 66 36 38 1 67 36 64 1 68 36 65 1 69 37 39 1 70 37 66 1 71 37 67 1 72 38 39 1 73 38 68 1 74 38 69 1 75 39 70 1 76 39 71 1 @SUBSTRUCTURE 1 noname 1