@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50446394 47 49 1 SMALL USER_CHARGES @ATOM 1 S1 -0.8894 0.0889 -6.6844 S.3 1 noname -0.0565 2 C1 0.4834 -0.0440 -5.6264 C.2 1 noname -0.0206 3 C2 -0.5965 -0.6930 -8.2844 C.3 1 noname 0.4461 4 C3 0.3784 0.5190 -4.3433 C.2 1 noname -0.0177 5 C4 1.6764 -0.6920 -5.9994 C.2 1 noname -0.0177 6 F1 -1.7216 -0.5420 -9.0543 F 1 noname -0.1600 7 F2 0.4564 -0.0919 -8.9273 F 1 noname -0.1600 8 F3 -0.3516 -2.0329 -8.1263 F 1 noname -0.1600 9 C5 1.4533 0.4400 -3.4413 C.2 1 noname -0.0238 10 C6 2.7513 -0.7709 -5.0973 C.2 1 noname -0.0238 11 C7 2.6553 -0.1928 -3.8132 C.2 1 noname -0.0088 12 N1 3.6362 -0.2588 -2.8752 N.3 1 noname -0.1342 13 C8 4.9821 -0.2558 -3.0711 C.2 1 noname 0.0442 14 O1 5.4511 -0.1447 -4.2261 O.2 1 noname -0.2727 15 N2 5.8271 -0.3507 -1.9921 N.3 1 noname -0.0436 16 C9 7.2590 -0.3297 -2.1480 C.3 1 noname 0.0131 17 C10 5.2930 -0.4457 -0.6590 C.3 1 noname 0.0344 18 C11 7.7790 -1.4966 -3.0080 C.3 1 noname -0.0493 19 C12 7.7580 1.0153 -2.7050 C.3 1 noname -0.0493 20 C13 4.6770 -1.7586 -0.3940 C.2 1 noname -0.0209 21 C14 3.3480 -2.0356 -0.0869 C.2 1 noname -0.0055 22 C15 5.3250 -2.9936 -0.4089 C.2 1 noname -0.1047 23 C16 3.2349 -3.4146 0.0620 C.2 1 noname 0.0575 24 C17 2.2179 -1.2185 0.0690 C.2 1 noname -0.0318 25 N3 4.4389 -3.9685 -0.1349 N.3 1 noname -0.0420 26 N4 2.0459 -3.9935 0.3560 N.2 1 noname -0.2568 27 C18 0.9868 -1.8315 0.3721 C.2 1 noname -0.0566 28 C19 0.9258 -3.2345 0.5121 C.2 1 noname -0.0080 29 H1 -0.4846 0.9860 -4.0623 H 1 noname 0.0634 30 H2 1.7693 -1.1129 -6.9213 H 1 noname 0.0634 31 H3 1.3573 0.8481 -2.5112 H 1 noname 0.0639 32 H4 3.6003 -1.2599 -5.3803 H 1 noname 0.0639 33 H5 3.3412 -0.2837 -1.9541 H 1 noname 0.1385 34 H6 7.7300 -0.4477 -1.1710 H 1 noname 0.0467 35 H7 6.0790 -0.3006 0.0829 H 1 noname 0.0487 36 H8 4.5650 0.3532 -0.5050 H 1 noname 0.0487 37 H9 7.4989 -1.3636 -4.0519 H 1 noname 0.0246 38 H10 7.3659 -2.4366 -2.6429 H 1 noname 0.0246 39 H11 8.8670 -1.5366 -2.9399 H 1 noname 0.0246 40 H12 7.4489 1.1413 -3.7419 H 1 noname 0.0246 41 H13 7.3509 1.8303 -2.1060 H 1 noname 0.0246 42 H14 8.8460 1.0453 -2.6549 H 1 noname 0.0246 43 H15 6.3159 -3.1366 -0.6019 H 1 noname 0.0793 44 H16 2.2808 -0.2055 -0.0378 H 1 noname 0.0630 45 H17 4.6369 -4.9165 -0.0888 H 1 noname 0.1537 46 H18 0.1458 -1.2664 0.4891 H 1 noname 0.0639 47 H19 0.0368 -3.6845 0.7321 H 1 noname 0.0839 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 1 6 3 7 1 7 3 8 1 8 4 9 1 9 4 29 1 10 5 10 2 11 5 30 1 12 9 11 2 13 9 31 1 14 10 11 1 15 10 32 1 16 11 12 1 17 12 13 1 18 12 33 1 19 13 14 2 20 13 15 1 21 15 16 1 22 15 17 1 23 16 18 1 24 16 19 1 25 16 34 1 26 17 20 1 27 17 35 1 28 17 36 1 29 18 37 1 30 18 38 1 31 18 39 1 32 19 40 1 33 19 41 1 34 19 42 1 35 20 21 1 36 20 22 2 37 21 23 2 38 21 24 1 39 22 25 1 40 22 43 1 41 23 26 1 42 23 25 1 43 24 27 2 44 24 44 1 45 25 45 1 46 26 28 2 47 27 28 1 48 27 46 1 49 28 47 1 @SUBSTRUCTURE 1 noname 1