@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50442273 59 62 1 SMALL USER_CHARGES @ATOM 1 Cl1 17.0154 -9.5301 3.6233 Cl 1 noname -0.0607 2 C1 16.4924 -11.1490 3.7213 C.2 1 noname 0.0542 3 C2 15.2114 -11.4479 3.1994 C.2 1 noname 0.0560 4 C3 17.2843 -12.1758 4.3184 C.2 1 noname 0.0302 5 F1 14.4494 -10.5469 2.6335 F 1 noname -0.1575 6 C4 14.7033 -12.7508 3.2765 C.2 1 noname 0.0108 7 C5 16.7303 -13.4847 4.4114 C.2 1 noname 0.0006 8 C6 18.6562 -11.8838 4.8454 C.3 1 noname 0.0348 9 C7 15.4543 -13.7607 3.8855 C.2 1 noname -0.0095 10 Cl2 17.5132 -14.8026 5.1415 Cl 1 noname -0.0816 11 S1 19.9071 -13.0707 4.2965 S.3 1 noname -0.1008 12 C8 18.6711 -11.7977 6.3814 C.3 1 noname -0.0487 13 C9 20.1160 -13.0026 2.5716 C.2 1 noname -0.0053 14 C10 20.7929 -14.0395 1.9117 C.2 1 noname 0.0402 15 C11 19.6379 -11.9276 1.8038 C.2 1 noname -0.0142 16 N1 20.9458 -13.9934 0.5678 N.2 1 noname -0.2605 17 N2 21.2999 -15.0754 2.5908 N.3 1 noname -0.1133 18 C12 19.7989 -11.8865 0.4009 C.2 1 noname -0.0372 19 C13 20.4718 -12.9764 -0.1940 C.2 1 noname 0.0025 20 C14 19.3208 -10.7905 -0.3739 C.2 1 noname -0.0501 21 C15 19.3698 -9.4665 0.1250 C.2 1 noname -0.0353 22 C16 18.7898 -10.9854 -1.6698 C.2 1 noname -0.0353 23 C17 18.9167 -8.3825 -0.6437 C.2 1 noname -0.0247 24 C18 18.3377 -9.9014 -2.4407 C.2 1 noname -0.0247 25 C19 18.4037 -8.5864 -1.9356 C.2 1 noname 0.0033 26 O1 18.0107 -7.4834 -2.6396 O.3 1 noname -0.2683 27 C20 17.5446 -7.5674 -3.9925 C.3 1 noname 0.1270 28 C21 17.3746 -6.2184 -4.5484 C.2 1 noname 0.0565 29 O2 18.1145 -5.9073 -5.5093 O.2 1 noname -0.2858 30 N3 16.4556 -5.3214 -4.0793 N.3 1 noname -0.0583 31 C22 15.5305 -5.6203 -3.0283 C.3 1 noname 0.0295 32 C23 16.3385 -4.0104 -4.6402 C.3 1 noname 0.0295 33 C24 14.0996 -5.4243 -3.5563 C.3 1 noname 0.0600 34 C25 14.9106 -3.8183 -5.1712 C.3 1 noname 0.0600 35 O3 13.9755 -4.1263 -4.1382 O.3 1 noname -0.3786 36 H1 13.7813 -12.9667 2.8966 H 1 noname 0.0654 37 H2 19.0191 -10.9188 4.5015 H 1 noname 0.0468 38 H3 15.0572 -14.7016 3.9385 H 1 noname 0.0639 39 H4 19.6540 -11.4597 6.7104 H 1 noname 0.0245 40 H5 18.4691 -12.7696 6.8294 H 1 noname 0.0245 41 H6 17.9221 -11.0807 6.7214 H 1 noname 0.0245 42 H7 19.1559 -11.1646 2.2768 H 1 noname 0.0642 43 H8 21.7778 -15.7743 2.1158 H 1 noname 0.1258 44 H9 21.1938 -15.1203 3.5538 H 1 noname 0.1258 45 H10 20.6337 -13.0034 -1.2019 H 1 noname 0.0846 46 H11 19.7577 -9.2755 1.0501 H 1 noname 0.0630 47 H12 18.7217 -11.9234 -2.0667 H 1 noname 0.0630 48 H13 18.9757 -7.4365 -0.2657 H 1 noname 0.0650 49 H14 17.9697 -10.0764 -3.3756 H 1 noname 0.0650 50 H15 18.2796 -8.1023 -4.5984 H 1 noname 0.0670 51 H16 16.5936 -8.1013 -4.0344 H 1 noname 0.0670 52 H17 15.6985 -4.9293 -2.2013 H 1 noname 0.0459 53 H18 15.6255 -6.6372 -2.6483 H 1 noname 0.0459 54 H19 16.5275 -3.2723 -3.8602 H 1 noname 0.0459 55 H20 17.0405 -3.8343 -5.4571 H 1 noname 0.0459 56 H21 13.8825 -6.1852 -4.3082 H 1 noname 0.0580 57 H22 13.3905 -5.5223 -2.7343 H 1 noname 0.0580 58 H23 14.7756 -2.7833 -5.4861 H 1 noname 0.0580 59 H24 14.7465 -4.4773 -6.0241 H 1 noname 0.0580 @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 2 39 23 48 1 40 24 25 1 41 24 49 1 42 25 26 1 43 26 27 1 44 27 28 1 45 27 50 1 46 27 51 1 47 28 29 2 48 28 30 1 49 30 31 1 50 30 32 1 51 31 33 1 52 31 52 1 53 31 53 1 54 32 34 1 55 32 54 1 56 32 55 1 57 33 35 1 58 33 56 1 59 33 57 1 60 34 35 1 61 34 58 1 62 34 59 1 @SUBSTRUCTURE 1 noname 1