REMARK Name = BDB038461 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.469 1.157 -1.498 0.00 0.00 +0.121 A ATOM 2 N LIG 1 -2.137 0.969 -1.516 0.00 0.00 -0.217 NA ATOM 3 C LIG 1 -1.559 0.290 -0.496 0.00 0.00 +0.131 A ATOM 4 C LIG 1 -2.306 -0.215 0.560 0.00 0.00 +0.054 A ATOM 5 C LIG 1 -3.682 0.016 0.596 0.00 0.00 +0.007 A ATOM 6 C LIG 1 -4.262 0.732 -0.445 0.00 0.00 +0.053 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 -0.163 0.127 -0.565 0.00 0.00 -0.248 N ATOM 8 C LIG 1 0.675 -0.440 0.384 0.00 0.00 +0.253 C ATOM 9 O LIG 1 0.433 -0.916 1.477 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 2.037 -0.363 -0.165 0.00 0.00 +0.043 A ATOM 11 C LIG 1 3.223 -0.797 0.398 0.00 0.00 +0.018 A ATOM 12 C LIG 1 4.407 -0.605 -0.330 0.00 0.00 -0.032 A ATOM 13 C LIG 1 4.351 0.016 -1.601 0.00 0.00 +0.017 A ATOM 14 C LIG 1 3.135 0.456 -2.160 0.00 0.00 +0.061 A ATOM 15 C LIG 1 1.979 0.253 -1.412 0.00 0.00 -0.006 A ATOM 16 C LIG 1 0.561 0.611 -1.728 0.00 0.00 +0.151 C BRANCH 14 17 ATOM 17 C LIG 1 3.079 1.124 -3.507 0.00 0.00 +0.418 C ATOM 18 F LIG 1 4.291 1.218 -4.120 0.00 0.00 -0.166 F ATOM 19 F LIG 1 2.596 2.395 -3.434 0.00 0.00 -0.166 F ATOM 20 F LIG 1 2.268 0.465 -4.378 0.00 0.00 -0.166 F ENDBRANCH 14 17 BRANCH 12 21 ATOM 21 C LIG 1 5.735 -1.067 0.242 0.00 0.00 +0.119 C BRANCH 21 22 ATOM 22 N LIG 1 6.049 -0.425 1.528 0.00 0.00 -0.298 NA ATOM 23 C LIG 1 6.451 0.988 1.358 0.00 0.00 +0.091 C ATOM 24 C LIG 1 7.944 0.930 1.143 0.00 0.00 -0.015 C ATOM 25 C LIG 1 8.797 2.156 1.384 0.00 0.00 +0.009 C ATOM 26 C LIG 1 8.582 1.664 -0.018 0.00 0.00 +0.009 C ATOM 27 C LIG 1 8.442 -0.432 1.528 0.00 0.00 +0.023 C ATOM 28 C LIG 1 7.213 -1.066 2.171 0.00 0.00 +0.085 C ENDBRANCH 21 22 ENDBRANCH 12 21 ENDBRANCH 3 7 BRANCH 5 29 ATOM 29 C LIG 1 -4.503 -0.491 1.698 0.00 0.00 +0.079 A ATOM 30 N LIG 1 -4.288 -0.173 3.025 0.00 0.00 -0.266 N ATOM 31 C LIG 1 -3.281 0.710 3.573 0.00 0.00 +0.173 C ATOM 32 N LIG 1 -5.159 -0.758 3.872 0.00 0.00 -0.179 NA ATOM 33 C LIG 1 -5.958 -1.457 3.068 0.00 0.00 +0.146 A ATOM 34 C LIG 1 -5.612 -1.330 1.711 0.00 0.00 +0.064 A BRANCH 34 35 ATOM 35 C LIG 1 -6.296 -1.982 0.465 0.00 0.00 +0.167 A ATOM 36 N LIG 1 -7.386 -2.815 0.428 0.00 0.00 -0.316 N ATOM 37 C LIG 1 -8.164 -3.324 1.522 0.00 0.00 +0.152 C ATOM 38 C LIG 1 -7.616 -3.089 -0.887 0.00 0.00 +0.225 A ATOM 39 N LIG 1 -6.727 -2.475 -1.628 0.00 0.00 -0.138 NA ATOM 40 N LIG 1 -5.894 -1.790 -0.778 0.00 0.00 -0.129 NA ENDBRANCH 34 35 ENDBRANCH 5 29 BRANCH 1 41 ATOM 41 N LIG 1 -4.000 1.833 -2.601 0.00 0.00 -0.329 N ATOM 42 H LIG 1 -3.191 1.998 -3.198 0.00 0.00 +0.147 HD BRANCH 41 44 ATOM 43 C LIG 1 -6.370 1.816 -3.194 0.00 0.00 +0.024 C ATOM 44 C LIG 1 -5.040 1.091 -3.316 0.00 0.00 +0.099 C ENDBRANCH 41 44 ENDBRANCH 1 41 TORSDOF 8