@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50444107 63 68 1 SMALL USER_CHARGES @ATOM 1 F1 4.1964 -14.0361 13.4192 F 1 noname -0.1660 2 C1 4.3963 -13.6431 12.1932 C.2 1 noname 0.0238 3 C2 3.5373 -12.6971 11.6073 C.2 1 noname -0.0005 4 C3 5.4683 -14.1680 11.4513 C.2 1 noname -0.0005 5 C4 3.7563 -12.2731 10.2854 C.2 1 noname -0.0174 6 C5 5.6842 -13.7430 10.1294 C.2 1 noname -0.0174 7 C6 4.8372 -12.7800 9.5384 C.2 1 noname -0.0239 8 N1 4.9782 -12.3370 8.2615 N.3 1 noname -0.1279 9 C7 6.1461 -12.1180 7.5966 C.2 1 noname 0.1200 10 O1 7.2620 -12.3129 8.1276 O.2 1 noname -0.2544 11 N2 6.1630 -11.6509 6.3276 N.3 1 noname -0.1230 12 C8 5.0560 -11.3629 5.6087 C.2 1 noname 0.0012 13 C9 4.4290 -12.3708 4.8438 C.2 1 noname 0.0306 14 C10 4.5409 -10.0459 5.6108 C.2 1 noname -0.0139 15 C11 3.2890 -12.0298 4.0998 C.2 1 noname 0.0601 16 C12 3.3929 -9.7219 4.8598 C.2 1 noname 0.0057 17 O2 2.5130 -12.7807 3.2959 O.3 1 noname -0.3275 18 C13 2.7819 -10.7378 4.1079 C.2 1 noname 0.0484 19 C14 1.5439 -11.9477 2.8240 C.2 1 noname 0.1228 20 N3 1.7039 -10.6997 3.3179 N.2 1 noname -0.1849 21 C15 0.5199 -12.3526 1.9350 C.2 1 noname 0.0080 22 C16 -0.4810 -11.4766 1.4601 C.2 1 noname 0.0684 23 C17 0.4749 -13.6906 1.4831 C.2 1 noname 0.0166 24 N4 -1.4290 -11.9326 0.6102 N.2 1 noname -0.2529 25 N5 -0.5611 -10.1816 1.8041 N.3 1 noname -0.1095 26 C18 -0.5200 -14.1535 0.5932 C.2 1 noname -0.0273 27 C19 -1.4811 -13.2115 0.1712 C.2 1 noname 0.0296 28 C20 -0.5521 -15.5014 0.1423 C.2 1 noname 0.0130 29 C21 -1.4601 -16.1013 -0.7266 C.2 1 noname 0.0297 30 C22 0.3158 -16.5403 0.4623 C.2 1 noname -0.0662 31 N6 -1.1382 -17.3933 -0.8935 N.2 1 noname -0.2932 32 N7 -0.0822 -17.6482 -0.1856 N.3 1 noname -0.0213 33 C23 0.5487 -18.9222 -0.1125 C.3 1 noname -0.0220 34 C24 -0.4232 -19.9681 0.4604 C.3 1 noname -0.0199 35 C25 1.0186 -19.3691 -1.5074 C.3 1 noname -0.0199 36 C26 0.2386 -21.3540 0.4625 C.3 1 noname -0.0030 37 C27 1.6255 -20.7780 -1.4304 C.3 1 noname -0.0030 38 N8 0.6375 -21.7300 -0.9024 N.3 1 noname -0.3165 39 H1 2.7543 -12.3161 12.1393 H 1 noname 0.0653 40 H2 6.0902 -14.8620 11.8683 H 1 noname 0.0653 41 H3 3.1253 -11.5870 9.8694 H 1 noname 0.0640 42 H4 6.4582 -14.1429 9.5994 H 1 noname 0.0640 43 H5 4.1631 -12.1100 7.7885 H 1 noname 0.1385 44 H6 7.0270 -11.5039 5.9137 H 1 noname 0.1385 45 H7 4.7919 -13.3237 4.8288 H 1 noname 0.0668 46 H8 5.0019 -9.3198 6.1608 H 1 noname 0.0640 47 H9 3.0169 -8.7738 4.8589 H 1 noname 0.0646 48 H10 1.1888 -14.3425 1.8121 H 1 noname 0.0638 49 H11 -1.2741 -9.6326 1.4432 H 1 noname 0.1258 50 H12 0.0898 -9.7956 2.4102 H 1 noname 0.1258 51 H13 -2.2291 -13.4754 -0.4706 H 1 noname 0.0846 52 H14 -2.2531 -15.6403 -1.1745 H 1 noname 0.0863 53 H15 1.1227 -16.4813 1.0843 H 1 noname 0.0816 54 H16 1.4216 -18.8721 0.5424 H 1 noname 0.0527 55 H17 -0.6933 -19.6941 1.4804 H 1 noname 0.0299 56 H18 -1.3263 -20.0041 -0.1504 H 1 noname 0.0299 57 H19 0.1706 -19.3831 -2.1944 H 1 noname 0.0299 58 H20 1.7686 -18.6711 -1.8803 H 1 noname 0.0299 59 H21 -0.4743 -22.0880 0.8385 H 1 noname 0.0428 60 H22 1.1125 -21.3430 1.1165 H 1 noname 0.0428 61 H23 2.5085 -20.7630 -0.7893 H 1 noname 0.0428 62 H24 1.9225 -21.0930 -2.4313 H 1 noname 0.0428 63 H25 1.1015 -22.6389 -0.8383 H 1 noname 0.1222 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 39 1 6 4 6 2 7 4 40 1 8 5 7 2 9 5 41 1 10 6 7 1 11 6 42 1 12 7 8 1 13 8 9 1 14 8 43 1 15 9 10 2 16 9 11 1 17 11 12 1 18 11 44 1 19 12 13 2 20 12 14 1 21 13 15 1 22 13 45 1 23 14 16 2 24 14 46 1 25 15 17 1 26 15 18 2 27 16 18 1 28 16 47 1 29 17 19 1 30 18 20 1 31 19 21 1 32 19 20 2 33 21 22 2 34 21 23 1 35 22 24 1 36 22 25 1 37 23 26 2 38 23 48 1 39 24 27 2 40 25 49 1 41 25 50 1 42 26 28 1 43 26 27 1 44 27 51 1 45 28 29 1 46 28 30 2 47 29 31 2 48 29 52 1 49 30 32 1 50 30 53 1 51 31 32 1 52 32 33 1 53 33 34 1 54 33 35 1 55 33 54 1 56 34 36 1 57 34 55 1 58 34 56 1 59 35 37 1 60 35 57 1 61 35 58 1 62 36 38 1 63 36 59 1 64 36 60 1 65 37 38 1 66 37 61 1 67 37 62 1 68 38 63 1 @SUBSTRUCTURE 1 noname 1