@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50444105 64 69 1 SMALL USER_CHARGES @ATOM 1 F1 44.5003 -14.1801 9.4084 F 1 noname -0.1661 2 C1 44.7072 -13.2201 8.4445 C.3 1 noname 0.4161 3 F2 45.5672 -13.7600 7.5186 F 1 noname -0.1661 4 F3 45.3382 -12.1651 9.0595 F 1 noname -0.1661 5 C2 43.4642 -12.7521 7.7756 C.2 1 noname 0.0108 6 C3 43.5432 -11.7601 6.7746 C.2 1 noname -0.0109 7 C4 42.1892 -13.2650 8.1026 C.2 1 noname -0.0109 8 C5 42.3892 -11.2940 6.1237 C.2 1 noname -0.0023 9 C6 41.0342 -12.8030 7.4507 C.2 1 noname -0.0023 10 C7 41.1162 -11.8110 6.4497 C.2 1 noname -0.0074 11 C8 39.9572 -11.3400 5.7888 C.2 1 noname 0.0847 12 O1 39.9742 -10.2060 5.2539 O.2 1 noname -0.2776 13 N1 38.8502 -12.1299 5.7068 N.3 1 noname -0.1368 14 C9 37.6752 -11.8199 5.0979 C.2 1 noname 0.0006 15 C10 37.0222 -12.8508 4.3860 C.2 1 noname 0.0294 16 C11 37.0702 -10.5399 5.1889 C.2 1 noname -0.0151 17 C12 35.7972 -12.5677 3.7630 C.2 1 noname 0.0597 18 C13 35.8372 -10.2738 4.5590 C.2 1 noname 0.0054 19 O2 34.9902 -13.3547 3.0251 O.3 1 noname -0.3284 20 C14 35.2191 -11.3107 3.8450 C.2 1 noname 0.0475 21 C15 33.9331 -12.5756 2.6651 C.2 1 noname 0.1227 22 N2 34.0671 -11.3277 3.1641 N.2 1 noname -0.1851 23 C16 32.8531 -13.0316 1.8722 C.2 1 noname 0.0080 24 C17 31.7621 -12.2126 1.5073 C.2 1 noname 0.0684 25 C18 32.8431 -14.3655 1.4073 C.2 1 noname 0.0166 26 N3 30.7651 -12.7155 0.7433 N.2 1 noname -0.2529 27 N4 31.6401 -10.9276 1.8773 N.3 1 noname -0.1095 28 C19 31.7961 -14.8784 0.6093 C.2 1 noname -0.0273 29 C20 30.7471 -13.9914 0.2924 C.2 1 noname 0.0296 30 C21 31.7990 -16.2223 0.1454 C.2 1 noname 0.0130 31 C22 32.7330 -17.2232 0.3984 C.2 1 noname 0.0297 32 C23 30.8700 -16.8533 -0.6754 C.2 1 noname -0.0662 33 N5 32.3679 -18.3501 -0.2324 N.2 1 noname -0.2932 34 N6 31.2620 -18.1241 -0.8694 N.3 1 noname -0.0213 35 C24 30.5750 -19.0901 -1.6583 C.3 1 noname -0.0220 36 C25 31.4739 -19.5770 -2.8082 C.3 1 noname -0.0199 37 C26 30.1570 -20.2920 -0.7933 C.3 1 noname -0.0199 38 C27 30.7509 -20.6689 -3.6111 C.3 1 noname -0.0030 39 C28 29.4830 -21.3579 -1.6702 C.3 1 noname -0.0030 40 N7 30.3959 -21.7958 -2.7361 N.3 1 noname -0.3165 41 H1 44.4511 -11.3710 6.5177 H 1 noname 0.0629 42 H2 42.0942 -13.9819 8.8226 H 1 noname 0.0629 43 H3 42.4852 -10.5750 5.4048 H 1 noname 0.0630 44 H4 40.1302 -13.1949 7.7187 H 1 noname 0.0630 45 H5 38.9231 -13.0208 6.0799 H 1 noname 0.1374 46 H6 37.4311 -13.7827 4.3180 H 1 noname 0.0667 47 H7 37.5261 -9.7969 5.7190 H 1 noname 0.0640 48 H8 35.4051 -9.3518 4.6220 H 1 noname 0.0646 49 H9 33.6220 -14.9764 1.6573 H 1 noname 0.0638 50 H10 30.8651 -10.4185 1.5954 H 1 noname 0.1258 51 H11 32.3231 -10.5095 2.4243 H 1 noname 0.1258 52 H12 29.9571 -14.2934 -0.2794 H 1 noname 0.0846 53 H13 33.5709 -17.1272 0.9735 H 1 noname 0.0863 54 H14 30.0301 -16.4302 -1.0714 H 1 noname 0.0816 55 H15 29.6740 -18.6490 -2.0902 H 1 noname 0.0527 56 H16 31.7099 -18.7390 -3.4651 H 1 noname 0.0299 57 H17 32.4008 -19.9849 -2.4032 H 1 noname 0.0299 58 H18 31.0369 -20.7249 -0.3152 H 1 noname 0.0299 59 H19 29.4590 -19.9609 -0.0233 H 1 noname 0.0299 60 H20 31.4128 -21.0268 -4.3990 H 1 noname 0.0428 61 H21 29.8509 -20.2539 -4.0670 H 1 noname 0.0428 62 H22 29.2239 -22.2158 -1.0502 H 1 noname 0.0428 63 H23 28.5700 -20.9499 -2.1071 H 1 noname 0.0428 64 H24 29.8838 -22.4697 -3.3090 H 1 noname 0.1222 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 2 5 1 5 5 6 2 6 5 7 1 7 6 8 1 8 6 41 1 9 7 9 2 10 7 42 1 11 8 10 2 12 8 43 1 13 9 10 1 14 9 44 1 15 10 11 1 16 11 12 2 17 11 13 1 18 13 14 1 19 13 45 1 20 14 15 2 21 14 16 1 22 15 17 1 23 15 46 1 24 16 18 2 25 16 47 1 26 17 19 1 27 17 20 2 28 18 20 1 29 18 48 1 30 19 21 1 31 20 22 1 32 21 23 1 33 21 22 2 34 23 24 2 35 23 25 1 36 24 26 1 37 24 27 1 38 25 28 2 39 25 49 1 40 26 29 2 41 27 50 1 42 27 51 1 43 28 30 1 44 28 29 1 45 29 52 1 46 30 31 1 47 30 32 2 48 31 33 2 49 31 53 1 50 32 34 1 51 32 54 1 52 33 34 1 53 34 35 1 54 35 36 1 55 35 37 1 56 35 55 1 57 36 38 1 58 36 56 1 59 36 57 1 60 37 39 1 61 37 58 1 62 37 59 1 63 38 40 1 64 38 60 1 65 38 61 1 66 39 40 1 67 39 62 1 68 39 63 1 69 40 64 1 @SUBSTRUCTURE 1 noname 1