@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50443647 41 45 1 SMALL USER_CHARGES @ATOM 1 F1 17.5749 -6.9163 2.5350 F 1 noname -0.1550 2 C1 17.6128 -7.7993 1.5761 C.2 1 noname 0.0659 3 C2 16.4898 -8.0533 0.7531 C.2 1 noname 0.0248 4 C3 18.8028 -8.5113 1.3511 C.2 1 noname 0.0512 5 C4 16.6028 -9.0142 -0.2728 C.2 1 noname -0.0010 6 C5 15.2008 -7.3452 0.9441 C.3 1 noname 0.0457 7 N1 18.8657 -9.4272 0.3541 N.2 1 noname -0.2387 8 C6 17.8137 -9.6982 -0.4558 C.2 1 noname -0.0050 9 N2 15.3987 -5.9422 0.8122 N.3 1 noname -0.0403 10 C7 14.5917 -7.6992 2.3172 C.3 1 noname -0.0212 11 C8 14.3927 -5.0461 0.8002 C.2 1 noname 0.1563 12 C9 13.1227 -8.1172 2.4302 C.3 1 noname -0.0483 13 C10 14.2287 -9.1421 2.6832 C.3 1 noname -0.0483 14 O1 13.0756 -5.3201 0.8882 O.3 1 noname -0.3196 15 N3 14.5777 -3.7241 0.6932 N.2 1 noname -0.1357 16 C11 12.4786 -4.1110 0.8303 C.2 1 noname 0.1130 17 N4 13.4166 -3.1560 0.7123 N.2 1 noname -0.1261 18 C12 11.0966 -3.8700 0.8813 C.2 1 noname 0.0057 19 C13 10.0586 -4.7919 0.9904 C.2 1 noname 0.0020 20 C14 10.4785 -2.6179 0.8324 C.2 1 noname -0.0618 21 C15 8.8635 -4.0749 1.0074 C.2 1 noname 0.0650 22 C16 10.0275 -6.1929 1.0754 C.2 1 noname -0.0246 23 N5 9.1435 -2.7689 0.9094 N.3 1 noname -0.0016 24 N6 7.6665 -4.7009 1.1085 N.2 1 noname -0.2522 25 C17 8.7775 -6.8339 1.1805 C.2 1 noname -0.0520 26 C18 7.5995 -6.0578 1.1965 C.2 1 noname -0.0029 27 H1 19.6238 -8.3412 1.9352 H 1 noname 0.0870 28 H2 15.8087 -9.2182 -0.8808 H 1 noname 0.0643 29 H3 14.4927 -7.6612 0.1721 H 1 noname 0.0524 30 H4 17.9027 -10.3961 -1.1947 H 1 noname 0.0839 31 H5 16.3047 -5.6091 0.7232 H 1 noname 0.1324 32 H6 15.0237 -7.0662 3.0942 H 1 noname 0.0322 33 H7 12.5136 -7.7471 3.2553 H 1 noname 0.0270 34 H8 12.5066 -8.2201 1.5383 H 1 noname 0.0270 35 H9 14.4156 -9.5071 3.6933 H 1 noname 0.0270 36 H10 14.3966 -9.9481 1.9693 H 1 noname 0.0270 37 H11 10.9615 -1.7219 0.7514 H 1 noname 0.0797 38 H12 10.8865 -6.7389 1.0585 H 1 noname 0.0630 39 H13 8.4904 -2.0528 0.8975 H 1 noname 0.1537 40 H14 8.7245 -7.8508 1.2445 H 1 noname 0.0639 41 H15 6.6904 -6.5158 1.2725 H 1 noname 0.0839 @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 27 1 8 5 8 2 9 5 28 1 10 6 9 1 11 6 10 1 12 6 29 1 13 7 8 1 14 8 30 1 15 9 11 1 16 9 31 1 17 10 12 1 18 10 13 1 19 10 32 1 20 11 14 1 21 11 15 2 22 12 13 1 23 12 33 1 24 12 34 1 25 13 35 1 26 13 36 1 27 14 16 1 28 15 17 1 29 16 18 1 30 16 17 2 31 18 19 1 32 18 20 2 33 19 21 2 34 19 22 1 35 20 23 1 36 20 37 1 37 21 24 1 38 21 23 1 39 22 25 2 40 22 38 1 41 23 39 1 42 24 26 2 43 25 26 1 44 25 40 1 45 26 41 1 @SUBSTRUCTURE 1 noname 1