@MOLECULE DB01263 93 99 1 SMALL USER_CHARGES @ATOM 1 F1 17.8955 3.7351 0.1740 F 1 noname -0.1602 2 C1 16.9854 4.5317 0.6532 C.2 1 noname 0.0523 3 C2 15.7488 3.9902 1.1770 C.2 1 noname 0.0082 4 C3 17.2011 5.9326 0.6643 C.2 1 noname 0.0459 5 C4 14.7464 4.8734 1.7291 C.2 1 noname -0.0149 6 C5 15.4986 2.5062 1.0617 C.3 1 noname 0.1141 7 C6 16.1622 6.7552 1.1962 C.2 1 noname 0.0397 8 C7 14.9342 6.2822 1.7278 C.2 1 noname -0.0080 9 O1 16.2172 1.8733 -0.0273 O.3 1 noname -0.3679 10 C8 14.0261 2.0981 0.7941 C.3 1 noname -0.0106 11 C9 16.0133 1.9300 2.3839 C.3 1 noname 0.0008 12 F2 16.3570 8.0415 1.1933 F 1 noname -0.1633 13 C10 15.2824 1.7411 -1.1107 C.3 1 noname 0.0531 14 C11 14.0086 2.4543 -0.6591 C.3 1 noname 0.0094 15 N1 15.8786 0.5519 2.6565 N.3 1 noname 0.0177 16 C12 12.7057 1.9584 -1.2225 C.3 1 noname 0.0585 17 N2 16.8845 -0.2462 2.6429 N.2 1 noname -0.2524 18 C13 14.7707 0.0154 3.1810 C.2 1 noname -0.0077 19 O2 12.6176 2.2700 -2.6162 O.3 1 noname -0.2792 20 C14 16.4717 -1.3192 3.3235 C.2 1 noname 0.0761 21 N3 15.1804 -1.1609 3.6550 N.2 1 noname -0.1978 22 C15 11.4103 1.8489 -3.0935 C.2 1 noname -0.0322 23 C16 11.3009 0.4987 -3.5691 C.2 1 noname -0.0326 24 C17 10.3234 2.7852 -3.1312 C.2 1 noname -0.0326 25 C18 10.0479 0.0644 -4.0628 C.2 1 noname -0.0559 26 C19 9.0712 2.3427 -3.6403 C.2 1 noname -0.0559 27 C20 8.9398 0.9874 -4.1073 C.2 1 noname -0.0439 28 N4 7.7510 0.5590 -4.6673 N.3 1 noname -0.1360 29 C21 6.5379 0.3892 -3.8584 C.3 1 noname 0.0163 30 C22 7.7409 0.2599 -6.0997 C.3 1 noname 0.0163 31 C23 5.2517 0.8590 -4.6211 C.3 1 noname 0.0163 32 C24 6.4818 0.8691 -6.7797 C.3 1 noname 0.0163 33 N5 5.3280 0.4096 -6.0075 N.3 1 noname -0.1333 34 C25 4.4167 -0.5035 -6.5400 C.2 1 noname -0.0243 35 C26 2.9919 -0.2578 -6.5363 C.2 1 noname -0.0560 36 C27 4.9499 -1.7185 -7.0936 C.2 1 noname -0.0560 37 C28 2.1137 -1.2133 -7.1324 C.2 1 noname -0.0270 38 C29 4.0859 -2.6604 -7.6923 C.2 1 noname -0.0270 39 C30 2.6734 -2.4062 -7.7322 C.2 1 noname -0.0473 40 N6 1.9122 -3.3184 -8.4558 N.3 1 noname -0.0994 41 C31 1.8777 -4.6672 -8.3304 C.2 1 noname 0.1058 42 C32 1.1600 -3.0319 -9.5387 C.2 1 noname 0.0624 43 O3 2.4278 -5.3326 -7.4264 O.2 1 noname -0.2545 44 N7 1.1532 -5.1654 -9.3411 N.3 1 noname 0.0920 45 N8 0.7221 -4.1855 -10.0619 N.2 1 noname -0.2368 46 C33 0.9033 -6.5327 -9.5779 C.3 1 noname 0.0663 47 C34 2.0011 -7.1035 -10.4778 C.3 1 noname 0.0693 48 C35 -0.4540 -6.6913 -10.2660 C.3 1 noname -0.0354 49 O4 3.2608 -6.9563 -9.8392 O.3 1 noname -0.3916 50 C36 1.7299 -8.5871 -10.7348 C.3 1 noname -0.0373 51 C37 -1.5518 -6.1206 -9.3661 C.3 1 noname -0.0637 52 H1 18.1273 6.3595 0.2798 H 1 noname 0.0684 53 H2 13.8288 4.4683 2.1557 H 1 noname 0.0628 54 H3 14.1764 6.9638 2.1141 H 1 noname 0.0653 55 H4 13.9167 1.0183 0.8952 H 1 noname 0.0305 56 H5 13.3530 2.7667 1.3306 H 1 noname 0.0305 57 H6 17.0948 2.0660 2.3750 H 1 noname 0.0524 58 H7 15.4129 2.3878 3.1700 H 1 noname 0.0524 59 H8 15.7049 2.2891 -1.9529 H 1 noname 0.0570 60 H9 15.0670 0.6768 -1.2058 H 1 noname 0.0570 61 H10 14.0163 3.5040 -0.9529 H 1 noname 0.0351 62 H11 12.7167 0.8700 -1.1633 H 1 noname 0.0575 63 H12 11.9058 2.5222 -0.7426 H 1 noname 0.0575 64 H13 13.7668 0.4386 3.2144 H 1 noname 0.1030 65 H14 17.0885 -2.1838 3.5687 H 1 noname 0.1079 66 H15 12.1516 -0.1826 -3.5557 H 1 noname 0.0650 67 H16 10.4463 3.8101 -2.7809 H 1 noname 0.0650 68 H17 9.9380 -0.9651 -4.4036 H 1 noname 0.0640 69 H18 8.2264 3.0308 -3.6720 H 1 noname 0.0640 70 H19 6.4505 -0.6862 -3.7031 H 1 noname 0.0448 71 H20 6.6722 1.0539 -3.0051 H 1 noname 0.0448 72 H21 8.6143 0.7684 -6.5080 H 1 noname 0.0448 73 H22 7.6601 -0.8249 -6.1686 H 1 noname 0.0448 74 H23 4.3952 0.3399 -4.1910 H 1 noname 0.0448 75 H24 5.2634 1.9481 -4.6645 H 1 noname 0.0448 76 H25 6.5183 1.9522 -6.6632 H 1 noname 0.0448 77 H26 6.3816 0.4309 -7.7727 H 1 noname 0.0448 78 H27 2.5809 0.6454 -6.0853 H 1 noname 0.0639 79 H28 6.0191 -1.9276 -7.0591 H 1 noname 0.0639 80 H29 1.0383 -1.0358 -7.1297 H 1 noname 0.0640 81 H30 4.5042 -3.5724 -8.1183 H 1 noname 0.0640 82 H31 0.9426 -2.0364 -9.9257 H 1 noname 0.0997 83 H32 0.9102 -6.9981 -8.5923 H 1 noname 0.0520 84 H33 2.0808 -6.5459 -11.4110 H 1 noname 0.0614 85 H34 -0.4271 -6.0708 -11.1617 H 1 noname 0.0281 86 H35 -0.6410 -7.7619 -10.3501 H 1 noname 0.0281 87 H36 3.1404 -6.9703 -8.8869 H 1 noname 0.2104 88 H37 1.6345 -9.1093 -9.7828 H 1 noname 0.0257 89 H38 0.8056 -8.6945 -11.3024 H 1 noname 0.0257 90 H39 2.5565 -9.0146 -11.3024 H 1 noname 0.0257 91 H40 -1.2762 -6.2639 -8.3213 H 1 noname 0.0231 92 H41 -1.6702 -5.0560 -9.5680 H 1 noname 0.0231 93 H42 -2.4912 -6.6353 -9.5680 H 1 noname 0.0231 @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 5 8 2 8 6 9 1 9 6 10 1 10 6 11 1 11 7 12 1 12 7 8 1 13 9 13 1 14 10 14 1 15 11 15 1 16 13 14 1 17 14 16 1 18 15 17 1 19 15 18 1 20 16 19 1 21 17 20 2 22 18 21 2 23 19 22 1 24 20 21 1 25 22 23 2 26 22 24 1 27 23 25 1 28 24 26 2 29 25 27 2 30 26 27 1 31 27 28 1 32 28 29 1 33 28 30 1 34 29 31 1 35 30 32 1 36 31 33 1 37 32 33 1 38 33 34 1 39 34 35 2 40 34 36 1 41 35 37 1 42 36 38 2 43 37 39 2 44 38 39 1 45 39 40 1 46 40 41 1 47 40 42 1 48 41 43 2 49 41 44 1 50 42 45 2 51 46 44 1 52 44 45 1 53 46 47 1 54 46 48 1 55 47 49 1 56 47 50 1 57 48 51 1 58 4 52 1 59 5 53 1 60 8 54 1 61 10 55 1 62 10 56 1 63 11 57 1 64 11 58 1 65 13 59 1 66 13 60 1 67 14 61 1 68 16 62 1 69 16 63 1 70 18 64 1 71 20 65 1 72 23 66 1 73 24 67 1 74 25 68 1 75 26 69 1 76 29 70 1 77 29 71 1 78 30 72 1 79 30 73 1 80 31 74 1 81 31 75 1 82 32 76 1 83 32 77 1 84 35 78 1 85 36 79 1 86 37 80 1 87 38 81 1 88 42 82 1 89 46 83 1 90 47 84 1 91 48 85 1 92 48 86 1 93 49 87 1 94 50 88 1 95 50 89 1 96 50 90 1 97 51 91 1 98 51 92 1 99 51 93 1 @SUBSTRUCTURE 1 noname 1