REMARK Name = BDB038815 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.251 -1.383 -0.281 0.00 0.00 +0.129 A ATOM 2 C LIG 1 -1.536 -1.294 0.289 0.00 0.00 +0.024 A ATOM 3 C LIG 1 -2.563 -0.655 -0.436 0.00 0.00 +0.016 A ATOM 4 C LIG 1 -2.353 -0.114 -1.719 0.00 0.00 -0.032 A ATOM 5 C LIG 1 -1.065 -0.223 -2.257 0.00 0.00 +0.008 A ATOM 6 C LIG 1 -0.027 -0.841 -1.547 0.00 0.00 +0.046 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 -1.837 -1.826 1.633 0.00 0.00 -0.008 A ATOM 8 C LIG 1 -2.600 -3.013 1.810 0.00 0.00 -0.001 A ATOM 9 C LIG 1 -2.883 -3.367 3.146 0.00 0.00 +0.127 A ATOM 10 F LIG 1 -3.640 -4.446 3.394 0.00 0.00 -0.205 F ATOM 11 C LIG 1 -2.427 -2.644 4.248 0.00 0.00 +0.038 A ATOM 12 C LIG 1 -1.661 -1.509 4.051 0.00 0.00 +0.003 A ATOM 13 C LIG 1 -1.374 -1.100 2.753 0.00 0.00 +0.009 A BRANCH 8 14 ATOM 14 C LIG 1 -3.141 -3.889 0.588 0.00 0.00 +0.022 C ATOM 15 C LIG 1 -2.128 -4.389 -0.489 0.00 0.00 +0.008 C ATOM 16 C LIG 1 -3.015 -5.637 -0.648 0.00 0.00 +0.001 C ATOM 17 C LIG 1 -3.470 -5.400 0.801 0.00 0.00 +0.008 C ENDBRANCH 8 14 ENDBRANCH 2 7 BRANCH 4 18 ATOM 18 C LIG 1 -3.526 0.531 -2.480 0.00 0.00 +0.068 C ATOM 19 C LIG 1 -4.452 -0.605 -2.964 0.00 0.00 +0.025 C ATOM 20 C LIG 1 -3.097 1.319 -3.742 0.00 0.00 +0.025 C BRANCH 18 21 ATOM 21 C LIG 1 -4.231 1.584 -1.579 0.00 0.00 +0.243 C ATOM 22 N LIG 1 -5.540 1.286 -1.152 0.00 0.00 -0.175 N ATOM 23 H LIG 1 -5.929 0.365 -1.294 0.00 0.00 +0.178 HD ATOM 24 O LIG 1 -3.663 2.622 -1.261 0.00 0.00 -0.273 OA BRANCH 22 25 ATOM 25 S LIG 1 -6.303 2.032 0.107 0.00 0.00 +0.114 S ATOM 26 O LIG 1 -5.513 1.825 1.295 0.00 0.00 -0.138 OA ATOM 27 O LIG 1 -7.674 1.582 0.041 0.00 0.00 -0.138 OA BRANCH 25 28 ATOM 28 N LIG 1 -6.262 3.634 -0.325 0.00 0.00 -0.164 NA ATOM 29 C LIG 1 -6.714 4.761 0.535 0.00 0.00 +0.112 C ATOM 30 C LIG 1 -6.937 5.608 -0.730 0.00 0.00 +0.034 C ATOM 31 C LIG 1 -6.954 4.265 -1.480 0.00 0.00 +0.112 C ENDBRANCH 25 28 ENDBRANCH 22 25 ENDBRANCH 18 21 ENDBRANCH 4 18 BRANCH 1 32 ATOM 32 O LIG 1 0.690 -2.041 0.467 0.00 0.00 -0.488 OA BRANCH 32 35 ATOM 33 C LIG 1 3.897 -1.029 1.370 0.00 0.00 +0.077 C ATOM 34 C LIG 1 2.725 -0.663 0.455 0.00 0.00 +0.066 C ATOM 35 C LIG 1 2.055 -1.995 0.077 0.00 0.00 +0.175 C ATOM 36 C LIG 1 2.815 -3.067 0.863 0.00 0.00 +0.046 C ATOM 37 C LIG 1 4.204 -2.481 1.025 0.00 0.00 +0.026 C BRANCH 33 39 ATOM 38 C LIG 1 5.260 0.944 1.986 0.00 0.00 +0.252 C ATOM 39 N LIG 1 5.045 -0.162 1.181 0.00 0.00 -0.310 N ATOM 40 H LIG 1 5.589 -0.272 0.335 0.00 0.00 +0.149 HD ATOM 41 O LIG 1 4.525 1.204 2.936 0.00 0.00 -0.272 OA BRANCH 38 47 ATOM 42 C LIG 1 7.682 2.551 -1.864 0.00 0.00 +0.027 C ATOM 43 C LIG 1 7.710 2.528 -0.332 0.00 0.00 +0.017 C ATOM 44 N LIG 1 8.325 1.277 0.152 0.00 0.00 -0.307 NA ATOM 45 H LIG 1 8.074 0.503 -0.460 0.00 0.00 +0.123 HD ATOM 46 C LIG 1 7.767 1.043 1.503 0.00 0.00 +0.131 C ATOM 47 C LIG 1 6.457 1.831 1.612 0.00 0.00 +0.200 C ATOM 48 F LIG 1 6.647 2.833 2.527 0.00 0.00 -0.231 F ATOM 49 C LIG 1 6.292 2.487 0.244 0.00 0.00 +0.073 C ATOM 50 C LIG 1 8.513 3.735 0.177 0.00 0.00 +0.027 C ENDBRANCH 38 47 ENDBRANCH 33 39 ENDBRANCH 32 35 ENDBRANCH 1 32 TORSDOF 10