REMARK Name = BDB036737 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.102 -0.611 0.649 0.00 0.00 +0.183 C ATOM 2 C LIG 1 1.173 -1.473 0.461 0.00 0.00 +0.235 C ATOM 3 O LIG 1 0.979 -2.587 -0.437 0.00 0.00 -0.357 OA ATOM 4 C LIG 1 -0.084 -3.458 -0.031 0.00 0.00 +0.175 C ATOM 5 C LIG 1 -1.386 -2.658 -0.162 0.00 0.00 +0.172 C ATOM 6 C LIG 1 -1.331 -1.519 0.868 0.00 0.00 +0.171 C ENDROOT BRANCH 6 7 ATOM 7 N LIG 1 -2.583 -0.779 0.918 0.00 0.00 -0.243 N ATOM 8 N LIG 1 -3.276 -0.721 2.071 0.00 0.00 -0.065 NA ATOM 9 N LIG 1 -4.356 0.015 1.853 0.00 0.00 -0.129 NA ATOM 10 C LIG 1 -4.347 0.420 0.543 0.00 0.00 +0.113 A ATOM 11 C LIG 1 -3.215 -0.073 -0.066 0.00 0.00 +0.139 A BRANCH 10 12 ATOM 12 C LIG 1 -5.386 1.241 -0.053 0.00 0.00 +0.006 A ATOM 13 C LIG 1 -5.373 1.583 -1.412 0.00 0.00 +0.050 A ATOM 14 C LIG 1 -6.389 2.375 -1.946 0.00 0.00 +0.142 A ATOM 15 F LIG 1 -6.341 2.683 -3.251 0.00 0.00 -0.204 F ATOM 16 C LIG 1 -7.431 2.838 -1.146 0.00 0.00 +0.076 A ATOM 17 CL LIG 1 -8.682 3.816 -1.807 0.00 0.00 -0.081 Cl ATOM 18 C LIG 1 -7.460 2.505 0.205 0.00 0.00 +0.023 A ATOM 19 C LIG 1 -6.442 1.711 0.747 0.00 0.00 +0.012 A ENDBRANCH 10 12 ENDBRANCH 6 7 BRANCH 2 20 ATOM 20 C LIG 1 2.244 -0.577 -0.198 0.00 0.00 +0.251 C ATOM 21 N LIG 1 3.261 -0.017 0.597 0.00 0.00 -0.272 N ATOM 22 C LIG 1 3.160 0.078 2.058 0.00 0.00 +0.138 C ATOM 23 O LIG 1 2.137 -0.364 -1.414 0.00 0.00 -0.272 OA BRANCH 21 24 ATOM 24 C LIG 1 4.396 0.650 -0.013 0.00 0.00 +0.037 A ATOM 25 C LIG 1 5.112 1.642 0.686 0.00 0.00 +0.040 A ATOM 26 C LIG 1 6.222 2.262 0.078 0.00 0.00 +0.041 A ATOM 27 C LIG 1 6.654 1.918 -1.202 0.00 0.00 +0.078 A ATOM 28 N LIG 1 7.760 2.610 -1.665 0.00 0.00 -0.247 NA ATOM 29 C LIG 1 8.153 3.468 -0.751 0.00 0.00 +0.157 A ATOM 30 C LIG 1 5.951 0.920 -1.894 0.00 0.00 +0.031 A ATOM 31 S LIG 1 7.248 3.502 0.701 0.00 0.00 -0.075 S ATOM 32 C LIG 1 4.842 0.301 -1.295 0.00 0.00 +0.025 A ENDBRANCH 21 24 ENDBRANCH 2 20 BRANCH 1 34 ATOM 33 C LIG 1 -0.247 1.575 1.613 0.00 0.00 +0.194 C ATOM 34 O LIG 1 0.109 0.210 1.813 0.00 0.00 -0.374 OA ENDBRANCH 1 34 BRANCH 5 35 ATOM 35 O LIG 1 -1.473 -2.125 -1.498 0.00 0.00 -0.387 OA ATOM 36 H LIG 1 -0.560 -2.011 -1.837 0.00 0.00 +0.210 HD ENDBRANCH 5 35 BRANCH 4 37 ATOM 37 C LIG 1 -0.073 -4.701 -0.926 0.00 0.00 +0.190 C BRANCH 37 38 ATOM 38 O LIG 1 -1.030 -5.644 -0.460 0.00 0.00 -0.392 OA ATOM 39 H LIG 1 -1.022 -6.389 -1.086 0.00 0.00 +0.210 HD ENDBRANCH 37 38 ENDBRANCH 4 37 TORSDOF 8