REMARK Name = BDB061994 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.103 0.212 -0.225 0.00 0.00 +0.121 A ATOM 2 C LIG 1 -0.859 0.147 0.946 0.00 0.00 +0.048 A ATOM 3 C LIG 1 -2.255 0.094 0.894 0.00 0.00 +0.031 A ATOM 4 C LIG 1 -2.916 0.104 -0.342 0.00 0.00 +0.066 A ATOM 5 C LIG 1 -2.157 0.170 -1.518 0.00 0.00 +0.031 A ATOM 6 C LIG 1 -0.756 0.223 -1.456 0.00 0.00 +0.048 A ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 -4.340 0.049 -0.379 0.00 0.00 -0.239 N ATOM 8 N LIG 1 -5.057 -0.016 0.781 0.00 0.00 -0.166 NA ATOM 9 C LIG 1 -6.355 -0.057 0.417 0.00 0.00 +0.105 A ATOM 10 C LIG 1 -6.431 -0.015 -1.019 0.00 0.00 +0.021 A ATOM 11 C LIG 1 -7.574 -0.037 -1.810 0.00 0.00 +0.011 A ATOM 12 C LIG 1 -8.740 -0.109 -1.021 0.00 0.00 +0.001 A ATOM 13 C LIG 1 -8.729 -0.153 0.407 0.00 0.00 +0.015 A ATOM 14 C LIG 1 -7.540 -0.129 1.182 0.00 0.00 +0.064 A ATOM 15 C LIG 1 -5.152 0.051 -1.492 0.00 0.00 +0.123 A BRANCH 14 16 ATOM 16 C LIG 1 -7.585 -0.177 2.653 0.00 0.00 +0.244 C ATOM 17 O LIG 1 -8.650 -0.240 3.254 0.00 0.00 -0.270 OA ATOM 18 N LIG 1 -6.394 -0.149 3.317 0.00 0.00 -0.325 N ATOM 19 H LIG 1 -5.512 -0.094 2.814 0.00 0.00 +0.145 HD ATOM 20 H LIG 1 -6.394 -0.178 4.327 0.00 0.00 +0.145 HD ENDBRANCH 14 16 ENDBRANCH 4 7 BRANCH 1 21 ATOM 21 O LIG 1 1.249 0.258 -0.027 0.00 0.00 -0.487 OA BRANCH 21 22 ATOM 22 C LIG 1 2.078 0.326 -1.187 0.00 0.00 +0.264 C BRANCH 22 26 ATOM 23 C LIG 1 6.245 0.291 0.010 0.00 0.00 -0.025 A ATOM 24 C LIG 1 5.749 1.309 -0.814 0.00 0.00 +0.008 A ATOM 25 C LIG 1 4.404 1.324 -1.198 0.00 0.00 +0.007 A ATOM 26 C LIG 1 3.525 0.329 -0.754 0.00 0.00 -0.010 A ATOM 27 C LIG 1 4.021 -0.684 0.078 0.00 0.00 +0.007 A ATOM 28 C LIG 1 5.365 -0.697 0.463 0.00 0.00 +0.008 A BRANCH 23 30 ATOM 29 C LIG 1 8.682 0.574 -0.330 0.00 0.00 +0.067 C ATOM 30 C LIG 1 7.644 0.259 0.460 0.00 0.00 +0.013 C BRANCH 29 34 ATOM 31 N LIG 1 10.424 -0.270 1.120 0.00 0.00 -0.326 N ATOM 32 H LIG 1 9.803 -0.990 1.457 0.00 0.00 +0.145 HD ATOM 33 H LIG 1 11.406 -0.341 1.350 0.00 0.00 +0.145 HD ATOM 34 C LIG 1 10.095 0.575 0.110 0.00 0.00 +0.234 C ATOM 35 O LIG 1 10.932 1.266 -0.454 0.00 0.00 -0.271 OA ENDBRANCH 29 34 ENDBRANCH 23 30 ENDBRANCH 22 26 ENDBRANCH 21 22 ENDBRANCH 1 21 TORSDOF 7