REMARK Name = BDB013594 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.100 -1.596 3.465 0.00 0.00 +0.044 C ATOM 2 C LIG 1 0.030 -0.852 2.715 0.00 0.00 -0.046 A ATOM 3 C LIG 1 0.318 -0.050 1.594 0.00 0.00 -0.028 A ATOM 4 C LIG 1 -0.734 0.632 0.947 0.00 0.00 +0.009 A ATOM 5 C LIG 1 -2.066 0.519 1.373 0.00 0.00 -0.039 A ATOM 6 C LIG 1 -2.332 -0.298 2.478 0.00 0.00 +0.004 A ATOM 7 C LIG 1 -1.300 -0.967 3.142 0.00 0.00 +0.004 A ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 1.720 0.127 1.038 0.00 0.00 +0.145 C BRANCH 8 9 ATOM 9 N LIG 1 1.798 -0.271 -0.388 0.00 0.00 -0.169 NA ATOM 10 S LIG 1 2.600 0.762 -1.436 0.00 0.00 +0.065 S ATOM 11 O LIG 1 2.463 0.235 -2.777 0.00 0.00 -0.153 OA ATOM 12 O LIG 1 2.164 2.109 -1.126 0.00 0.00 -0.153 OA ATOM 13 C LIG 1 4.312 0.658 -1.007 0.00 0.00 +0.147 A ATOM 14 C LIG 1 4.875 -0.391 -0.282 0.00 0.00 +0.147 A ATOM 15 C LIG 1 6.225 -0.306 0.087 0.00 0.00 +0.047 A ATOM 16 C LIG 1 7.012 0.782 -0.291 0.00 0.00 +0.004 A ATOM 17 C LIG 1 6.452 1.815 -1.033 0.00 0.00 +0.002 A ATOM 18 O LIG 1 4.262 -1.514 0.191 0.00 0.00 -0.486 OA ATOM 19 C LIG 1 3.382 -2.236 -0.678 0.00 0.00 +0.186 C ATOM 20 C LIG 1 3.950 -2.519 -2.071 0.00 0.00 +0.053 C ATOM 21 C LIG 1 5.104 1.758 -1.384 0.00 0.00 +0.032 A ATOM 22 C LIG 1 1.934 -1.724 -0.631 0.00 0.00 +0.154 C ENDBRANCH 8 9 ENDBRANCH 3 8 BRANCH 5 23 ATOM 23 C LIG 1 -3.225 1.216 0.656 0.00 0.00 +0.060 C BRANCH 23 24 ATOM 24 C LIG 1 -3.867 0.298 -0.396 0.00 0.00 -0.036 A ATOM 25 C LIG 1 -5.186 -0.198 -0.266 0.00 0.00 -0.045 A ATOM 26 C LIG 1 -6.066 0.135 0.911 0.00 0.00 +0.044 C ATOM 27 C LIG 1 -5.714 -1.032 -1.270 0.00 0.00 +0.023 A ATOM 28 C LIG 1 -4.953 -1.378 -2.384 0.00 0.00 +0.041 A ATOM 29 CL LIG 1 -5.622 -2.401 -3.594 0.00 0.00 -0.084 Cl ATOM 30 C LIG 1 -3.656 -0.903 -2.520 0.00 0.00 +0.020 A ATOM 31 C LIG 1 -3.119 -0.074 -1.535 0.00 0.00 +0.006 A ENDBRANCH 23 24 BRANCH 23 32 ATOM 32 C LIG 1 -2.842 2.590 0.068 0.00 0.00 +0.133 C BRANCH 32 33 ATOM 33 C LIG 1 -4.064 3.381 -0.301 0.00 0.00 +0.306 C ATOM 34 O LIG 1 -5.063 3.540 0.381 0.00 0.00 -0.251 OA BRANCH 33 35 ATOM 35 O LIG 1 -3.954 3.977 -1.503 0.00 0.00 -0.481 OA ATOM 36 H LIG 1 -4.803 4.454 -1.616 0.00 0.00 +0.295 HD ENDBRANCH 33 35 ENDBRANCH 32 33 ENDBRANCH 23 32 ENDBRANCH 5 23 TORSDOF 7