REMARK Name = BDB010872 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -3.103 -0.208 1.177 0.00 0.00 -0.299 N ATOM 2 C LIG 1 -2.622 -1.452 1.785 0.00 0.00 +0.111 C ATOM 3 C LIG 1 -1.175 -1.288 2.245 0.00 0.00 +0.054 C ATOM 4 C LIG 1 -0.264 -0.796 1.118 0.00 0.00 +0.073 C ATOM 5 O LIG 1 -0.164 -1.813 0.099 0.00 0.00 -0.373 OA ATOM 6 C LIG 1 1.220 -2.028 -0.227 0.00 0.00 +0.165 C ATOM 7 C LIG 1 2.006 -0.886 0.393 0.00 0.00 +0.031 C ATOM 8 C LIG 1 1.167 -0.573 1.618 0.00 0.00 +0.042 C ATOM 9 C LIG 1 -0.850 0.474 0.486 0.00 0.00 +0.054 C ATOM 10 C LIG 1 -2.302 0.273 0.049 0.00 0.00 +0.111 C ENDROOT BRANCH 1 14 ATOM 11 C LIG 1 -7.184 -0.328 0.383 0.00 0.00 +0.012 A ATOM 12 C LIG 1 -6.603 -0.983 1.442 0.00 0.00 +0.121 A ATOM 13 N LIG 1 -5.284 -0.954 1.716 0.00 0.00 -0.222 NA ATOM 14 C LIG 1 -4.480 -0.253 0.896 0.00 0.00 +0.218 A ATOM 15 N LIG 1 -4.964 0.429 -0.156 0.00 0.00 -0.222 NA ATOM 16 C LIG 1 -6.291 0.374 -0.394 0.00 0.00 +0.121 A BRANCH 11 20 ATOM 17 C LIG 1 -11.524 -1.133 -1.006 0.00 0.00 +0.024 C ATOM 18 C LIG 1 -10.320 -0.564 -1.774 0.00 0.00 +0.059 C ATOM 19 N LIG 1 -8.989 -0.926 -1.215 0.00 0.00 -0.282 NA ATOM 20 C LIG 1 -8.669 -0.354 0.123 0.00 0.00 +0.137 C ATOM 21 C LIG 1 -9.244 1.037 0.237 0.00 0.00 +0.042 A ATOM 22 N LIG 1 -9.047 1.897 1.286 0.00 0.00 -0.356 N ATOM 23 H LIG 1 -8.464 1.722 2.093 0.00 0.00 +0.166 HD ATOM 24 C LIG 1 -9.736 3.071 1.065 0.00 0.00 +0.047 A ATOM 25 C LIG 1 -10.389 2.950 -0.165 0.00 0.00 +0.003 A ATOM 26 C LIG 1 -11.166 4.029 -0.628 0.00 0.00 +0.010 A ATOM 27 C LIG 1 -11.264 5.189 0.149 0.00 0.00 +0.001 A ATOM 28 C LIG 1 -10.601 5.283 1.371 0.00 0.00 +0.002 A ATOM 29 C LIG 1 -9.822 4.226 1.853 0.00 0.00 +0.026 A ATOM 30 C LIG 1 -10.070 1.664 -0.672 0.00 0.00 -0.016 A ATOM 31 C LIG 1 -10.465 0.983 -1.931 0.00 0.00 +0.056 C BRANCH 19 32 ATOM 32 C LIG 1 -8.613 -2.346 -1.391 0.00 0.00 +0.157 C BRANCH 32 33 ATOM 33 C LIG 1 -9.075 -3.417 -0.388 0.00 0.00 +0.355 C ATOM 34 F LIG 1 -8.556 -3.184 0.842 0.00 0.00 -0.208 F ATOM 35 F LIG 1 -8.598 -4.628 -0.780 0.00 0.00 -0.208 F ENDBRANCH 32 33 ENDBRANCH 19 32 ENDBRANCH 11 20 ENDBRANCH 1 14 BRANCH 7 36 ATOM 36 C LIG 1 3.457 -1.249 0.724 0.00 0.00 +0.090 C BRANCH 36 37 ATOM 37 N LIG 1 4.229 -1.617 -0.476 0.00 0.00 -0.302 NA ATOM 38 C LIG 1 5.403 -2.422 -0.106 0.00 0.00 +0.085 C ATOM 39 C LIG 1 6.125 -2.916 -1.358 0.00 0.00 +0.023 C ATOM 40 C LIG 1 6.611 -1.756 -2.247 0.00 0.00 +0.021 C ATOM 41 C LIG 1 5.433 -0.798 -2.499 0.00 0.00 +0.023 C ATOM 42 C LIG 1 4.652 -0.427 -1.232 0.00 0.00 +0.085 C BRANCH 40 43 ATOM 43 C LIG 1 7.912 -1.148 -1.728 0.00 0.00 -0.044 A ATOM 44 C LIG 1 8.054 0.185 -1.331 0.00 0.00 +0.006 A ATOM 45 C LIG 1 9.281 0.677 -0.854 0.00 0.00 +0.023 A ATOM 46 C LIG 1 10.404 -0.144 -0.740 0.00 0.00 +0.028 A ATOM 47 C LIG 1 10.279 -1.458 -1.204 0.00 0.00 +0.023 A ATOM 48 C LIG 1 9.060 -1.954 -1.680 0.00 0.00 +0.006 A BRANCH 46 49 ATOM 49 N LIG 1 11.671 0.291 -0.323 0.00 0.00 -0.333 N ATOM 50 H LIG 1 12.167 -0.499 0.098 0.00 0.00 +0.147 HD BRANCH 49 51 ATOM 51 C LIG 1 11.801 1.504 0.503 0.00 0.00 +0.158 C ATOM 52 C LIG 1 12.986 1.319 1.471 0.00 0.00 +0.239 C ATOM 53 O LIG 1 12.940 0.538 2.422 0.00 0.00 -0.273 OA ATOM 54 N LIG 1 14.151 1.981 1.180 0.00 0.00 -0.255 N ATOM 55 H LIG 1 14.923 1.814 1.812 0.00 0.00 +0.158 HD ATOM 56 C LIG 1 14.482 2.594 -0.001 0.00 0.00 +0.219 C ATOM 57 O LIG 1 15.631 2.971 -0.209 0.00 0.00 -0.275 OA ATOM 58 C LIG 1 13.390 2.710 -1.031 0.00 0.00 +0.098 C ATOM 59 C LIG 1 12.020 2.741 -0.370 0.00 0.00 +0.041 C ENDBRANCH 49 51 ENDBRANCH 46 49 ENDBRANCH 40 43 ENDBRANCH 36 37 ENDBRANCH 7 36 TORSDOF 9