@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50447084 49 52 1 SMALL USER_CHARGES @ATOM 1 F1 36.5939 -15.0759 4.5678 F 1 noname -0.1435 2 C1 35.6879 -15.8629 3.9068 C.3 1 noname 0.5273 3 F2 34.8539 -16.4258 4.8439 F 1 noname -0.1435 4 F3 36.3869 -16.8528 3.2599 F 1 noname -0.1435 5 O1 34.9649 -15.0228 2.9959 O.3 1 noname -0.2088 6 C2 33.9078 -15.4938 2.2740 C.2 1 noname 0.0185 7 C3 32.6308 -14.9508 2.4970 C.2 1 noname 0.0114 8 C4 34.0488 -16.4928 1.2900 C.2 1 noname -0.0199 9 C5 31.5117 -15.3817 1.7861 C.2 1 noname -0.0032 10 C6 32.2807 -13.9187 3.4600 C.3 1 noname -0.0100 11 C7 32.9278 -16.9397 0.5651 C.2 1 noname -0.0408 12 N1 30.4107 -14.7046 2.2041 N.3 1 noname -0.1274 13 C8 31.6557 -16.3906 0.8101 C.2 1 noname -0.0381 14 C9 30.7597 -13.7957 3.2551 C.3 1 noname 0.0151 15 C10 29.1327 -14.8136 1.7181 C.2 1 noname 0.1368 16 O2 28.8536 -15.5785 0.7682 O.2 1 noname -0.2721 17 C11 28.0127 -14.0315 2.2682 C.3 1 noname 0.0751 18 C12 27.6056 -14.5385 3.5832 C.2 1 noname -0.0081 19 N2 27.7206 -13.7794 4.6532 N.2 1 noname -0.2268 20 N3 27.1106 -15.7984 3.7182 N.3 1 noname 0.0400 21 C13 27.3915 -14.1514 5.8943 C.2 1 noname -0.0239 22 C14 26.7435 -16.2683 4.9363 C.2 1 noname 0.0583 23 N4 27.5834 -13.2513 6.9203 N.3 1 noname -0.1067 24 C15 26.8764 -15.4483 6.0713 C.2 1 noname 0.0684 25 O3 26.2935 -17.4293 5.0423 O.2 1 noname -0.2904 26 C16 27.2624 -13.4943 8.2983 C.3 1 noname 0.0281 27 C17 28.1374 -11.9473 6.6844 C.3 1 noname 0.0281 28 C18 26.2664 -12.4293 8.7824 C.3 1 noname 0.0599 29 C19 27.1433 -10.8773 7.1614 C.3 1 noname 0.0599 30 O4 26.7913 -11.1303 8.5204 O.3 1 noname -0.3786 31 H1 34.9668 -16.8927 1.0951 H 1 noname 0.0650 32 H2 32.7867 -12.9817 3.2251 H 1 noname 0.0331 33 H3 32.5137 -14.2397 4.4770 H 1 noname 0.0331 34 H4 33.0387 -17.6656 -0.1438 H 1 noname 0.0624 35 H5 30.8536 -16.7286 0.2802 H 1 noname 0.0639 36 H6 30.2527 -14.0646 4.1821 H 1 noname 0.0443 37 H7 30.5097 -12.7697 2.9802 H 1 noname 0.0443 38 H8 27.1546 -14.1025 1.5982 H 1 noname 0.0438 39 H9 28.3036 -12.9835 2.3382 H 1 noname 0.0438 40 H10 27.0215 -16.3673 2.9383 H 1 noname 0.1386 41 H11 26.6054 -15.8093 6.9824 H 1 noname 0.0708 42 H12 26.8274 -14.4722 8.4894 H 1 noname 0.0459 43 H13 28.1754 -13.4122 8.8913 H 1 noname 0.0459 44 H14 29.0603 -11.8473 7.2574 H 1 noname 0.0459 45 H15 28.3693 -11.7553 5.6364 H 1 noname 0.0459 46 H16 25.3174 -12.5542 8.2594 H 1 noname 0.0580 47 H17 26.1003 -12.5432 9.8544 H 1 noname 0.0580 48 H18 27.6003 -9.8913 7.0824 H 1 noname 0.0580 49 H19 26.2473 -10.9083 6.5385 H 1 noname 0.0580 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 2 5 1 5 5 6 1 6 6 7 2 7 6 8 1 8 7 9 1 9 7 10 1 10 8 11 2 11 8 31 1 12 9 12 1 13 9 13 2 14 10 14 1 15 10 32 1 16 10 33 1 17 11 13 1 18 11 34 1 19 12 15 1 20 12 14 1 21 13 35 1 22 14 36 1 23 14 37 1 24 15 16 2 25 15 17 1 26 17 18 1 27 17 38 1 28 17 39 1 29 18 19 2 30 18 20 1 31 19 21 1 32 20 22 1 33 20 40 1 34 21 23 1 35 21 24 2 36 22 25 2 37 22 24 1 38 23 26 1 39 23 27 1 40 24 41 1 41 26 28 1 42 26 42 1 43 26 43 1 44 27 29 1 45 27 44 1 46 27 45 1 47 28 30 1 48 28 46 1 49 28 47 1 50 29 30 1 51 29 48 1 52 29 49 1 @SUBSTRUCTURE 1 noname 1