REMARK Name = BDB007241 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.043 -1.681 -3.495 0.00 0.00 +0.254 C ATOM 2 O LIG 1 1.006 -2.651 -3.932 0.00 0.00 -0.349 OA ATOM 3 C LIG 1 1.928 -2.066 -4.854 0.00 0.00 +0.187 C ATOM 4 C LIG 1 2.786 -1.057 -4.088 0.00 0.00 +0.125 C ATOM 5 C LIG 1 1.872 -0.174 -3.221 0.00 0.00 +0.187 C ATOM 6 O LIG 1 0.503 -0.329 -3.594 0.00 0.00 -0.349 OA ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 3.769 -1.760 -3.259 0.00 0.00 -0.305 N ATOM 8 H LIG 1 3.485 -2.649 -2.865 0.00 0.00 +0.149 HD ATOM 9 C LIG 1 4.843 -1.099 -2.722 0.00 0.00 +0.237 C ATOM 10 O LIG 1 5.122 0.066 -2.965 0.00 0.00 -0.271 OA BRANCH 9 11 ATOM 11 C LIG 1 5.637 -1.952 -1.804 0.00 0.00 +0.066 C ATOM 12 C LIG 1 6.435 -1.483 -0.831 0.00 0.00 +0.022 C BRANCH 12 13 ATOM 13 C LIG 1 6.631 -0.051 -0.399 0.00 0.00 +0.198 C ATOM 14 C LIG 1 7.934 0.496 -0.979 0.00 0.00 +0.057 C BRANCH 13 15 ATOM 15 O LIG 1 6.729 -0.097 1.040 0.00 0.00 -0.443 OA BRANCH 15 16 ATOM 16 C LIG 1 6.500 1.068 1.702 0.00 0.00 +0.403 C ATOM 17 N LIG 1 6.635 0.930 3.074 0.00 0.00 -0.274 N ATOM 18 C LIG 1 6.914 -0.337 3.730 0.00 0.00 +0.135 C ATOM 19 C LIG 1 6.368 2.067 3.934 0.00 0.00 +0.135 C ATOM 20 O LIG 1 6.212 2.120 1.147 0.00 0.00 -0.226 OA ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 12 13 ENDBRANCH 9 11 ENDBRANCH 4 7 BRANCH 1 21 ATOM 21 C LIG 1 -0.397 -2.038 -2.060 0.00 0.00 +0.088 C BRANCH 21 24 ATOM 22 C LIG 1 -1.641 -2.274 0.720 0.00 0.00 +0.043 C ATOM 23 C LIG 1 -2.103 -1.290 -0.323 0.00 0.00 -0.054 C ATOM 24 C LIG 1 -1.545 -1.203 -1.549 0.00 0.00 -0.019 C BRANCH 23 25 ATOM 25 C LIG 1 -3.208 -0.393 0.010 0.00 0.00 +0.001 C ATOM 26 C LIG 1 -3.842 -0.311 1.193 0.00 0.00 +0.004 C BRANCH 26 27 ATOM 27 C LIG 1 -4.981 0.622 1.532 0.00 0.00 +0.145 C ATOM 28 O LIG 1 -5.298 1.443 0.402 0.00 0.00 -0.366 OA ATOM 29 C LIG 1 -6.480 2.256 0.520 0.00 0.00 +0.067 C ATOM 30 C LIG 1 -6.045 3.697 0.228 0.00 0.00 +0.041 C ATOM 31 C LIG 1 -7.451 1.797 -0.576 0.00 0.00 +0.041 C ATOM 32 C LIG 1 -7.148 2.193 1.911 0.00 0.00 +0.072 C ATOM 33 C LIG 1 -7.321 0.768 2.352 0.00 0.00 +0.098 C ATOM 34 O LIG 1 -7.763 0.640 3.713 0.00 0.00 -0.368 OA ATOM 35 C LIG 1 -8.689 0.225 2.704 0.00 0.00 +0.195 C ATOM 36 C LIG 1 -6.213 -0.177 1.977 0.00 0.00 +0.073 C ENDBRANCH 26 27 ENDBRANCH 23 25 ENDBRANCH 21 24 ENDBRANCH 1 21 TORSDOF 9