REMARK Name = BDB036752 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.228 -0.237 0.786 0.00 0.00 +0.183 C ATOM 2 C LIG 1 1.050 -1.103 0.647 0.00 0.00 +0.235 C ATOM 3 O LIG 1 0.893 -2.208 -0.251 0.00 0.00 -0.357 OA ATOM 4 C LIG 1 -0.199 -3.074 0.075 0.00 0.00 +0.175 C ATOM 5 C LIG 1 -1.526 -2.297 0.020 0.00 0.00 +0.172 C ATOM 6 C LIG 1 -1.446 -1.148 1.032 0.00 0.00 +0.171 C ENDROOT BRANCH 6 7 ATOM 7 N LIG 1 -2.710 -0.426 1.093 0.00 0.00 -0.243 N ATOM 8 N LIG 1 -3.533 -0.615 2.142 0.00 0.00 -0.065 NA ATOM 9 N LIG 1 -4.614 0.126 1.939 0.00 0.00 -0.129 NA ATOM 10 C LIG 1 -4.478 0.772 0.737 0.00 0.00 +0.113 A ATOM 11 C LIG 1 -3.269 0.422 0.179 0.00 0.00 +0.139 A BRANCH 10 12 ATOM 12 C LIG 1 -5.482 1.665 0.185 0.00 0.00 +0.005 A ATOM 13 C LIG 1 -5.321 2.283 -1.064 0.00 0.00 +0.031 A ATOM 14 C LIG 1 -6.308 3.139 -1.571 0.00 0.00 +0.060 A ATOM 15 CL LIG 1 -6.027 3.856 -3.119 0.00 0.00 -0.082 Cl ATOM 16 C LIG 1 -7.469 3.388 -0.832 0.00 0.00 +0.059 A ATOM 17 CL LIG 1 -8.725 4.431 -1.396 0.00 0.00 -0.082 Cl ATOM 18 C LIG 1 -7.638 2.778 0.412 0.00 0.00 +0.022 A ATOM 19 C LIG 1 -6.652 1.924 0.915 0.00 0.00 +0.011 A ENDBRANCH 10 12 ENDBRANCH 6 7 BRANCH 2 20 ATOM 20 C LIG 1 2.232 -0.254 0.112 0.00 0.00 +0.251 C ATOM 21 N LIG 1 3.526 -0.821 0.194 0.00 0.00 -0.272 N ATOM 22 C LIG 1 3.723 -2.241 0.497 0.00 0.00 +0.138 C ATOM 23 O LIG 1 2.010 0.851 -0.394 0.00 0.00 -0.272 OA BRANCH 21 24 ATOM 24 C LIG 1 4.693 -0.067 -0.205 0.00 0.00 +0.037 A ATOM 25 C LIG 1 4.735 1.331 -0.067 0.00 0.00 +0.040 A ATOM 26 C LIG 1 5.895 2.037 -0.444 0.00 0.00 +0.041 A ATOM 27 C LIG 1 7.021 1.389 -0.951 0.00 0.00 +0.078 A ATOM 28 N LIG 1 8.087 2.211 -1.279 0.00 0.00 -0.247 NA ATOM 29 C LIG 1 7.769 3.459 -1.022 0.00 0.00 +0.157 A ATOM 30 C LIG 1 6.984 -0.009 -1.083 0.00 0.00 +0.031 A ATOM 31 S LIG 1 6.207 3.731 -0.376 0.00 0.00 -0.075 S ATOM 32 C LIG 1 5.831 -0.716 -0.708 0.00 0.00 +0.025 A ENDBRANCH 21 24 ENDBRANCH 2 20 BRANCH 1 34 ATOM 33 C LIG 1 -0.273 1.974 1.713 0.00 0.00 +0.194 C ATOM 34 O LIG 1 -0.045 0.590 1.957 0.00 0.00 -0.374 OA ENDBRANCH 1 34 BRANCH 5 35 ATOM 35 O LIG 1 -1.733 -1.778 -1.302 0.00 0.00 -0.387 OA ATOM 36 H LIG 1 -2.058 -2.515 -1.851 0.00 0.00 +0.210 HD ENDBRANCH 5 35 BRANCH 4 37 ATOM 37 C LIG 1 -0.162 -4.248 -0.910 0.00 0.00 +0.190 C BRANCH 37 38 ATOM 38 O LIG 1 -1.258 -5.124 -0.691 0.00 0.00 -0.392 OA ATOM 39 H LIG 1 -1.133 -5.891 -1.279 0.00 0.00 +0.210 HD ENDBRANCH 37 38 ENDBRANCH 4 37 TORSDOF 8