REMARK Name = BDB009925 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.831 -1.790 0.539 0.00 0.00 +0.058 C ATOM 2 C LIG 1 -0.327 -1.728 0.236 0.00 0.00 +0.223 C ATOM 3 O LIG 1 0.408 -2.659 0.582 0.00 0.00 -0.275 OA ATOM 4 N LIG 1 0.150 -0.662 -0.500 0.00 0.00 -0.288 N ATOM 5 C LIG 1 -0.366 0.714 -0.236 0.00 0.00 +0.114 C ATOM 6 C LIG 1 -1.569 0.750 0.757 0.00 0.00 +0.045 C ATOM 7 C LIG 1 -2.520 -0.406 0.462 0.00 0.00 +0.027 C ENDROOT BRANCH 5 8 ATOM 8 C LIG 1 0.716 1.685 0.240 0.00 0.00 -0.026 A ATOM 9 C LIG 1 1.117 2.744 -0.594 0.00 0.00 +0.007 A ATOM 10 C LIG 1 2.068 3.672 -0.163 0.00 0.00 +0.020 A ATOM 11 C LIG 1 2.625 3.556 1.108 0.00 0.00 +0.041 A ATOM 12 CL LIG 1 3.778 4.713 1.646 0.00 0.00 -0.084 Cl ATOM 13 C LIG 1 2.246 2.513 1.949 0.00 0.00 +0.020 A ATOM 14 C LIG 1 1.297 1.581 1.518 0.00 0.00 +0.007 A ENDBRANCH 5 8 BRANCH 6 15 ATOM 15 C LIG 1 -2.312 2.083 0.746 0.00 0.00 -0.041 A ATOM 16 C LIG 1 -2.343 2.865 1.914 0.00 0.00 +0.024 A ATOM 17 C LIG 1 -2.997 4.097 1.923 0.00 0.00 +0.041 A ATOM 18 CL LIG 1 -3.013 5.046 3.360 0.00 0.00 -0.084 Cl ATOM 19 C LIG 1 -3.635 4.567 0.778 0.00 0.00 +0.020 A ATOM 20 C LIG 1 -3.618 3.801 -0.386 0.00 0.00 +0.002 A ATOM 21 C LIG 1 -2.962 2.568 -0.402 0.00 0.00 +0.004 A ENDBRANCH 6 15 BRANCH 1 23 ATOM 22 C LIG 1 -2.000 -4.102 -0.724 0.00 0.00 +0.005 C ATOM 23 C LIG 1 -2.518 -2.677 -0.552 0.00 0.00 +0.013 C ENDBRANCH 1 23 BRANCH 4 24 ATOM 24 C LIG 1 1.416 -0.894 -1.276 0.00 0.00 +0.101 C BRANCH 24 25 ATOM 25 C LIG 1 1.382 -0.088 -2.570 0.00 0.00 +0.011 C ATOM 26 C LIG 1 2.585 0.596 -3.180 0.00 0.00 +0.006 C ATOM 27 C LIG 1 2.018 -0.632 -3.829 0.00 0.00 +0.006 C ENDBRANCH 24 25 BRANCH 24 28 ATOM 28 C LIG 1 2.654 -0.730 -0.391 0.00 0.00 +0.188 C BRANCH 28 29 ATOM 29 S LIG 1 3.949 -1.932 -0.651 0.00 0.00 -0.032 S ATOM 30 O LIG 1 4.984 -1.649 0.331 0.00 0.00 -0.175 OA ATOM 31 O LIG 1 4.289 -1.987 -2.059 0.00 0.00 -0.175 OA ATOM 32 C LIG 1 3.247 -3.502 -0.202 0.00 0.00 +0.194 C ENDBRANCH 28 29 ENDBRANCH 24 28 ENDBRANCH 4 24 BRANCH 1 33 ATOM 33 C LIG 1 -2.022 -2.438 1.936 0.00 0.00 +0.136 C BRANCH 33 34 ATOM 34 C LIG 1 -1.249 -1.751 3.039 0.00 0.00 +0.306 C ATOM 35 O LIG 1 -1.717 -0.883 3.762 0.00 0.00 -0.251 OA BRANCH 34 36 ATOM 36 O LIG 1 0.041 -2.144 3.129 0.00 0.00 -0.481 OA ATOM 37 H LIG 1 0.320 -2.767 2.416 0.00 0.00 +0.295 HD ENDBRANCH 34 36 ENDBRANCH 33 34 ENDBRANCH 1 33 TORSDOF 10