@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50444675 94 95 1 SMALL USER_CHARGES @ATOM 1 F1 14.6346 -12.5980 -3.3369 F 1 noname -0.1655 2 C1 14.4315 -12.6350 -2.0500 C.2 1 noname 0.0228 3 C2 14.7295 -13.8008 -1.3230 C.2 1 noname -0.0072 4 C3 13.9115 -11.5100 -1.3870 C.2 1 noname -0.0072 5 C4 14.5085 -13.8408 0.0639 C.2 1 noname -0.0402 6 C5 13.6865 -11.5530 0.0000 C.2 1 noname -0.0402 7 C6 13.9815 -12.7178 0.7359 C.2 1 noname -0.0565 8 C7 13.7434 -12.7527 2.1939 C.3 1 noname -0.0024 9 C8 12.2375 -12.7247 2.5559 C.3 1 noname 0.1040 10 N1 12.0644 -12.6247 3.9649 N.3 1 noname -0.0652 11 C9 11.5834 -13.9326 2.1140 C.2 1 noname 0.1442 12 C10 12.3364 -11.5097 4.6789 C.2 1 noname 0.0499 13 O1 10.6735 -13.8905 1.3031 O.2 1 noname -0.2493 14 O2 11.9464 -15.1085 2.5930 O.3 1 noname -0.2138 15 O3 12.7663 -10.4817 4.1110 O.2 1 noname -0.2898 16 C11 12.1133 -11.5006 6.1339 C.3 1 noname 0.0960 17 N2 10.7404 -11.7956 6.3869 N.3 1 noname -0.0660 18 C12 13.0093 -12.5505 6.8269 C.3 1 noname 0.0452 19 C13 9.8804 -10.9556 7.0019 C.2 1 noname 0.0494 20 C14 12.8762 -12.4965 8.2879 C.2 1 noname 0.0335 21 O4 10.2533 -9.8326 7.4090 O.2 1 noname -0.2900 22 C15 8.4794 -11.3715 7.1920 C.3 1 noname 0.0880 23 O5 13.1971 -11.4625 8.9099 O.2 1 noname -0.2978 24 N3 12.4112 -13.5484 8.9739 N.3 1 noname -0.0903 25 N4 7.8694 -11.7384 5.9581 N.3 1 noname -0.0664 26 C16 8.4054 -12.5654 8.1680 C.3 1 noname -0.0265 27 C17 7.5204 -10.8544 4.9992 C.2 1 noname 0.0493 28 C18 6.9714 -13.1023 8.3630 C.3 1 noname -0.0451 29 O6 7.7473 -9.6324 5.1482 O.2 1 noname -0.2900 30 C19 6.7964 -11.3294 3.8053 C.3 1 noname 0.0882 31 C20 6.9964 -14.2662 9.3650 C.3 1 noname -0.0627 32 C21 6.0104 -12.0124 8.8670 C.3 1 noname -0.0627 33 N5 5.4464 -10.8724 3.8253 N.3 1 noname -0.0602 34 C22 7.4963 -10.8383 2.5214 C.3 1 noname -0.0270 35 C23 4.5074 -11.3263 4.6893 C.2 1 noname 0.0436 36 C24 6.7633 -11.3303 1.2605 C.3 1 noname -0.0314 37 O7 4.8184 -12.2022 5.5313 O.2 1 noname -0.2846 38 C25 3.1974 -10.8133 4.6224 C.2 1 noname 0.0512 39 C26 7.4942 -10.8933 -0.0173 C.3 1 noname 0.0419 40 N6 2.8984 -9.8743 3.6844 N.2 1 noname -0.1909 41 C27 2.1774 -11.2372 5.4974 C.2 1 noname -0.0030 42 N7 8.6961 -11.5712 -0.1332 N.2 1 noname -0.2644 43 C28 1.6684 -9.3152 3.5375 C.2 1 noname 0.0693 44 C29 0.8934 -10.6831 5.3754 C.2 1 noname -0.0193 45 C30 9.5510 -11.4251 -1.1131 C.2 1 noname -0.1445 46 O8 1.4163 -8.3772 2.5846 O.3 1 noname -0.2434 47 C31 0.6304 -9.7172 4.3925 C.2 1 noname 0.0132 48 N8 9.3380 -10.5642 -2.1180 N.3 1 noname -0.1342 49 N9 10.6639 -12.1620 -1.1061 N.3 1 noname -0.1342 50 C32 2.4703 -7.9462 1.7217 C.3 1 noname 0.0440 51 H1 15.1084 -14.6207 -1.7989 H 1 noname 0.0653 52 H2 13.6945 -10.6600 -1.9089 H 1 noname 0.0653 53 H3 14.7264 -14.6907 0.5839 H 1 noname 0.0626 54 H4 13.3065 -10.7330 0.4739 H 1 noname 0.0626 55 H5 14.1874 -13.6506 2.6299 H 1 noname 0.0337 56 H6 14.2414 -11.8907 2.6389 H 1 noname 0.0337 57 H7 11.7555 -11.8677 2.0790 H 1 noname 0.0581 58 H8 11.7104 -13.3946 4.4349 H 1 noname 0.1319 59 H9 11.4384 -15.8574 2.2181 H 1 noname 0.2213 60 H10 12.3823 -10.5106 6.5129 H 1 noname 0.0571 61 H11 10.3934 -12.6475 6.0860 H 1 noname 0.1319 62 H12 12.7442 -13.5484 6.4740 H 1 noname 0.0382 63 H13 14.0542 -12.3585 6.5739 H 1 noname 0.0382 64 H14 7.9284 -10.5395 7.6350 H 1 noname 0.0566 65 H15 12.3302 -13.4913 9.9389 H 1 noname 0.1271 66 H16 12.1592 -14.3603 8.5109 H 1 noname 0.1271 67 H17 7.6214 -12.6663 5.8261 H 1 noname 0.1318 68 H18 8.7973 -12.2524 9.1380 H 1 noname 0.0290 69 H19 9.0263 -13.3803 7.7910 H 1 noname 0.0290 70 H20 6.5954 -13.4813 7.4111 H 1 noname 0.0298 71 H21 6.8003 -12.4212 3.7903 H 1 noname 0.0566 72 H22 7.3553 -13.9152 10.3340 H 1 noname 0.0233 73 H23 7.6583 -15.0522 9.0000 H 1 noname 0.0233 74 H24 5.9914 -14.6742 9.4810 H 1 noname 0.0233 75 H25 5.8724 -11.2533 8.0971 H 1 noname 0.0233 76 H26 6.4134 -11.5483 9.7670 H 1 noname 0.0233 77 H27 5.0404 -12.4553 9.0941 H 1 noname 0.0233 78 H28 5.1754 -10.2103 3.1714 H 1 noname 0.1322 79 H29 8.5202 -11.2163 2.5044 H 1 noname 0.0288 80 H30 7.5242 -9.7464 2.5094 H 1 noname 0.0288 81 H31 5.7573 -10.9103 1.2435 H 1 noname 0.0286 82 H32 6.6892 -12.4192 1.2815 H 1 noname 0.0286 83 H33 7.6692 -9.8163 0.0187 H 1 noname 0.0515 84 H34 6.8622 -11.1242 -0.8762 H 1 noname 0.0515 85 H35 2.3613 -11.9401 6.2154 H 1 noname 0.0647 86 H36 0.1484 -10.9841 6.0045 H 1 noname 0.0624 87 H37 -0.3015 -9.3111 4.3016 H 1 noname 0.0667 88 H38 8.5320 -10.0271 -2.1299 H 1 noname 0.1267 89 H39 9.9869 -10.4781 -2.8329 H 1 noname 0.1267 90 H40 10.8179 -12.7900 -0.3820 H 1 noname 0.1267 91 H41 11.3158 -12.0760 -1.8180 H 1 noname 0.1267 92 H42 2.0792 -7.1982 1.0318 H 1 noname 0.0535 93 H43 3.2772 -7.5002 2.3057 H 1 noname 0.0535 94 H44 2.8582 -8.7891 1.1488 H 1 noname 0.0535 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 51 1 6 4 6 2 7 4 52 1 8 5 7 2 9 5 53 1 10 6 7 1 11 6 54 1 12 7 8 1 13 8 9 1 14 8 55 1 15 8 56 1 16 9 10 1 17 9 11 1 18 9 57 1 19 10 12 1 20 10 58 1 21 11 13 2 22 11 14 1 23 12 15 2 24 12 16 1 25 14 59 1 26 16 17 1 27 16 18 1 28 16 60 1 29 17 19 1 30 17 61 1 31 18 20 1 32 18 62 1 33 18 63 1 34 19 21 2 35 19 22 1 36 20 23 2 37 20 24 1 38 22 25 1 39 22 26 1 40 22 64 1 41 24 65 1 42 24 66 1 43 25 27 1 44 25 67 1 45 26 28 1 46 26 68 1 47 26 69 1 48 27 29 2 49 27 30 1 50 28 31 1 51 28 32 1 52 28 70 1 53 30 33 1 54 30 34 1 55 30 71 1 56 31 72 1 57 31 73 1 58 31 74 1 59 32 75 1 60 32 76 1 61 32 77 1 62 33 35 1 63 33 78 1 64 34 36 1 65 34 79 1 66 34 80 1 67 35 37 2 68 35 38 1 69 36 39 1 70 36 81 1 71 36 82 1 72 38 40 2 73 38 41 1 74 39 42 1 75 39 83 1 76 39 84 1 77 40 43 1 78 41 44 2 79 41 85 1 80 42 45 2 81 43 46 1 82 43 47 2 83 44 47 1 84 44 86 1 85 45 48 1 86 45 49 1 87 46 50 1 88 47 87 1 89 48 88 1 90 48 89 1 91 49 90 1 92 49 91 1 93 50 92 1 94 50 93 1 95 50 94 1 @SUBSTRUCTURE 1 noname 1