REMARK Name = BDB061743 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.524 -0.184 2.794 0.00 0.00 -0.046 A ATOM 2 C LIG 1 1.676 0.610 2.813 0.00 0.00 +0.005 A ATOM 3 C LIG 1 2.656 0.469 1.824 0.00 0.00 +0.023 A ATOM 4 C LIG 1 2.506 -0.470 0.803 0.00 0.00 +0.035 A ATOM 5 C LIG 1 1.351 -1.261 0.781 0.00 0.00 +0.023 A ATOM 6 C LIG 1 0.370 -1.122 1.768 0.00 0.00 +0.005 A ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 3.440 -0.664 -0.236 0.00 0.00 -0.269 N ATOM 8 H LIG 1 3.219 -1.395 -0.894 0.00 0.00 +0.156 HD ATOM 9 C LIG 1 4.712 -0.118 -0.339 0.00 0.00 +0.308 C ATOM 10 N LIG 1 5.271 -0.442 -1.568 0.00 0.00 -0.269 N ATOM 11 H LIG 1 4.620 -0.753 -2.273 0.00 0.00 +0.156 HD ATOM 12 O LIG 1 5.264 0.553 0.522 0.00 0.00 -0.252 OA BRANCH 10 13 ATOM 13 C LIG 1 6.585 -0.175 -2.008 0.00 0.00 +0.036 A ATOM 14 C LIG 1 7.609 0.282 -1.172 0.00 0.00 +0.046 A ATOM 15 C LIG 1 8.889 0.510 -1.689 0.00 0.00 +0.078 A ATOM 16 CL LIG 1 10.139 1.072 -0.644 0.00 0.00 -0.081 Cl ATOM 17 C LIG 1 9.148 0.279 -3.036 0.00 0.00 +0.142 A ATOM 18 F LIG 1 10.369 0.491 -3.550 0.00 0.00 -0.204 F ATOM 19 C LIG 1 8.143 -0.183 -3.877 0.00 0.00 +0.041 A ATOM 20 C LIG 1 6.864 -0.412 -3.362 0.00 0.00 +0.026 A ENDBRANCH 10 13 ENDBRANCH 4 7 BRANCH 1 21 ATOM 21 C LIG 1 -0.550 -0.013 3.845 0.00 0.00 +0.054 C BRANCH 21 22 ATOM 22 C LIG 1 -1.402 1.252 3.652 0.00 0.00 +0.107 C BRANCH 22 23 ATOM 23 N LIG 1 -2.065 1.316 2.344 0.00 0.00 -0.328 N ATOM 24 H LIG 1 -1.392 1.181 1.593 0.00 0.00 +0.147 HD BRANCH 23 34 ATOM 25 C LIG 1 -5.196 0.252 -1.559 0.00 0.00 +0.158 A ATOM 26 C LIG 1 -4.106 1.111 -1.432 0.00 0.00 +0.166 A ATOM 27 F LIG 1 -3.698 1.847 -2.476 0.00 0.00 -0.202 F ATOM 28 C LIG 1 -3.418 1.223 -0.231 0.00 0.00 +0.055 A ATOM 29 C LIG 1 -3.813 0.457 0.889 0.00 0.00 +0.043 A ATOM 30 C LIG 1 -4.919 -0.399 0.776 0.00 0.00 +0.080 A ATOM 31 N LIG 1 -5.363 -1.136 1.796 0.00 0.00 -0.235 NA ATOM 32 C LIG 1 -4.708 -1.011 2.955 0.00 0.00 +0.223 A ATOM 33 N LIG 1 -3.640 -0.241 3.182 0.00 0.00 -0.220 NA ATOM 34 C LIG 1 -3.180 0.481 2.147 0.00 0.00 +0.130 A ATOM 35 C LIG 1 -5.589 -0.488 -0.443 0.00 0.00 +0.077 A BRANCH 25 36 ATOM 36 O LIG 1 -5.789 0.231 -2.790 0.00 0.00 -0.489 OA BRANCH 36 38 ATOM 37 C LIG 1 -8.193 -0.064 -2.656 0.00 0.00 +0.048 C ATOM 38 C LIG 1 -6.858 -0.680 -3.037 0.00 0.00 +0.226 C ENDBRANCH 36 38 ENDBRANCH 25 36 ENDBRANCH 23 34 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 1 21 TORSDOF 8