REMARK Name = BDB004298 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.269 -0.280 -2.177 0.00 0.00 +0.006 C ATOM 2 C LIG 1 -1.277 -1.399 -2.495 0.00 0.00 +0.024 C ATOM 3 C LIG 1 -2.442 -1.457 -1.503 0.00 0.00 +0.105 C ATOM 4 N LIG 1 -3.081 -0.134 -1.407 0.00 0.00 -0.328 N ATOM 5 C LIG 1 -2.168 0.949 -1.006 0.00 0.00 +0.105 C ATOM 6 C LIG 1 -1.028 1.050 -2.020 0.00 0.00 +0.024 C ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 -4.340 -0.176 -0.769 0.00 0.00 +0.065 A ATOM 8 C LIG 1 -4.651 0.439 0.456 0.00 0.00 +0.145 A ATOM 9 F LIG 1 -3.717 1.106 1.152 0.00 0.00 -0.204 F ATOM 10 C LIG 1 -5.928 0.365 1.020 0.00 0.00 +0.044 A ATOM 11 C LIG 1 -6.965 -0.323 0.374 0.00 0.00 -0.036 A ATOM 12 C LIG 1 -6.674 -0.936 -0.851 0.00 0.00 +0.006 A ATOM 13 C LIG 1 -5.390 -0.860 -1.407 0.00 0.00 +0.026 A BRANCH 11 14 ATOM 14 C LIG 1 -8.356 -0.354 1.008 0.00 0.00 +0.063 C ATOM 15 C LIG 1 -9.329 0.749 0.514 0.00 0.00 +0.068 C ATOM 16 C LIG 1 -9.942 0.320 -0.822 0.00 0.00 +0.238 C ATOM 17 O LIG 1 -10.711 -0.882 -0.703 0.00 0.00 -0.491 OA ATOM 18 C LIG 1 -10.142 -1.882 0.037 0.00 0.00 +0.128 A ATOM 19 C LIG 1 -10.761 -3.129 -0.060 0.00 0.00 +0.091 A ATOM 20 C LIG 1 -10.264 -4.208 0.662 0.00 0.00 +0.120 A ATOM 21 C LIG 1 -9.158 -4.061 1.490 0.00 0.00 +0.046 A ATOM 22 C LIG 1 -8.544 -2.812 1.598 0.00 0.00 +0.011 A ATOM 23 C LIG 1 -9.033 -1.708 0.876 0.00 0.00 +0.003 A BRANCH 15 24 ATOM 24 C LIG 1 -8.755 2.156 0.535 0.00 0.00 -0.040 A ATOM 25 C LIG 1 -8.070 2.708 -0.559 0.00 0.00 +0.004 A ATOM 26 C LIG 1 -7.534 3.995 -0.489 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -7.675 4.750 0.672 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -8.349 4.218 1.767 0.00 0.00 +0.000 A ATOM 29 C LIG 1 -8.882 2.930 1.702 0.00 0.00 +0.004 A ENDBRANCH 15 24 BRANCH 20 30 ATOM 30 O LIG 1 -10.897 -5.409 0.529 0.00 0.00 -0.507 OA ATOM 31 H LIG 1 -10.436 -6.066 1.076 0.00 0.00 +0.292 HD ENDBRANCH 20 30 ENDBRANCH 11 14 ENDBRANCH 4 7 BRANCH 1 32 ATOM 32 C LIG 1 0.589 -0.644 -0.941 0.00 0.00 +0.088 C BRANCH 32 42 ATOM 33 C LIG 1 8.568 0.072 0.876 0.00 0.00 +0.129 A ATOM 34 N LIG 1 7.683 -0.698 1.543 0.00 0.00 -0.207 NA ATOM 35 C LIG 1 6.385 -0.566 1.196 0.00 0.00 +0.237 A ATOM 36 O LIG 1 5.543 -1.372 1.933 0.00 0.00 -0.473 OA ATOM 37 C LIG 1 4.232 -0.805 2.015 0.00 0.00 +0.254 C ATOM 38 C LIG 1 3.651 -0.567 0.617 0.00 0.00 +0.125 C ATOM 39 N LIG 1 4.546 0.323 -0.148 0.00 0.00 -0.317 N ATOM 40 C LIG 1 3.940 1.175 -1.173 0.00 0.00 +0.121 C ATOM 41 C LIG 1 2.587 0.588 -1.645 0.00 0.00 +0.103 C ATOM 42 N LIG 1 1.585 0.377 -0.573 0.00 0.00 -0.299 NA ATOM 43 C LIG 1 2.238 0.059 0.721 0.00 0.00 +0.110 C ATOM 44 C LIG 1 5.890 0.286 0.180 0.00 0.00 +0.093 A ATOM 45 C LIG 1 6.849 1.073 -0.461 0.00 0.00 +0.031 A ATOM 46 C LIG 1 8.199 0.972 -0.117 0.00 0.00 +0.035 A BRANCH 33 49 ATOM 47 N LIG 1 10.934 0.032 0.244 0.00 0.00 -0.299 N ATOM 48 H LIG 1 10.603 -0.076 -0.712 0.00 0.00 +0.150 HD ATOM 49 C LIG 1 10.008 -0.088 1.268 0.00 0.00 +0.263 C ATOM 50 O LIG 1 10.340 -0.333 2.423 0.00 0.00 -0.269 OA BRANCH 47 57 ATOM 51 O LIG 1 16.353 0.342 -0.171 0.00 0.00 -0.275 OA ATOM 52 C LIG 1 15.176 0.085 0.062 0.00 0.00 +0.219 C ATOM 53 N LIG 1 14.378 -0.490 -0.894 0.00 0.00 -0.255 N ATOM 54 H LIG 1 14.813 -0.595 -1.801 0.00 0.00 +0.158 HD ATOM 55 C LIG 1 13.006 -0.500 -0.894 0.00 0.00 +0.240 C ATOM 56 O LIG 1 12.369 -0.660 -1.935 0.00 0.00 -0.273 OA ATOM 57 C LIG 1 12.331 -0.314 0.469 0.00 0.00 +0.160 C ATOM 58 C LIG 1 13.079 0.761 1.250 0.00 0.00 +0.041 C ATOM 59 C LIG 1 14.536 0.353 1.405 0.00 0.00 +0.098 C ENDBRANCH 47 57 ENDBRANCH 33 49 ENDBRANCH 32 42 ENDBRANCH 1 32 TORSDOF 8