REMARK Name = BDB057954 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.505 1.369 0.509 0.00 0.00 +0.037 A ATOM 2 C LIG 1 -1.073 0.127 0.206 0.00 0.00 +0.019 A ATOM 3 C LIG 1 -2.208 0.048 -0.618 0.00 0.00 -0.013 A ATOM 4 C LIG 1 -2.740 1.237 -1.145 0.00 0.00 +0.006 A ATOM 5 C LIG 1 -2.187 2.478 -0.815 0.00 0.00 +0.001 A ATOM 6 C LIG 1 -1.076 2.547 0.023 0.00 0.00 +0.013 A ENDROOT BRANCH 1 11 ATOM 7 N LIG 1 4.462 -0.396 0.326 0.00 0.00 -0.311 N ATOM 8 C LIG 1 3.938 -0.370 1.716 0.00 0.00 +0.125 C ATOM 9 C LIG 1 2.968 0.794 1.966 0.00 0.00 +0.127 C ATOM 10 N LIG 1 1.828 0.762 1.042 0.00 0.00 -0.295 N ATOM 11 C LIG 1 0.679 1.461 1.390 0.00 0.00 +0.247 C ATOM 12 O LIG 1 0.585 2.150 2.402 0.00 0.00 -0.270 OA ATOM 13 C LIG 1 2.084 0.154 -0.274 0.00 0.00 +0.127 C ATOM 14 C LIG 1 3.568 0.242 -0.678 0.00 0.00 +0.125 C BRANCH 7 16 ATOM 15 C LIG 1 6.660 -0.321 -0.753 0.00 0.00 +0.092 A ATOM 16 C LIG 1 5.764 0.146 0.220 0.00 0.00 +0.139 A ATOM 17 N LIG 1 6.115 1.143 1.070 0.00 0.00 -0.239 NA ATOM 18 C LIG 1 7.350 1.683 0.962 0.00 0.00 +0.113 A ATOM 19 C LIG 1 8.285 1.280 0.029 0.00 0.00 +0.021 A ATOM 20 C LIG 1 7.932 0.258 -0.843 0.00 0.00 +0.024 A BRANCH 15 22 ATOM 21 N LIG 1 6.082 -2.240 -2.397 0.00 0.00 -0.191 NA ATOM 22 C LIG 1 6.321 -1.391 -1.642 0.00 0.00 +0.103 C ENDBRANCH 15 22 ENDBRANCH 7 16 ENDBRANCH 1 11 BRANCH 3 23 ATOM 23 C LIG 1 -2.799 -1.306 -0.951 0.00 0.00 +0.195 C BRANCH 23 24 ATOM 24 C LIG 1 -4.340 -1.324 -0.992 0.00 0.00 +0.102 A ATOM 25 C LIG 1 -5.119 -1.228 0.269 0.00 0.00 +0.013 A ATOM 26 C LIG 1 -6.508 -1.235 0.156 0.00 0.00 +0.050 A ATOM 27 C LIG 1 -7.318 -1.145 1.295 0.00 0.00 +0.014 A ATOM 28 C LIG 1 -6.732 -1.047 2.555 0.00 0.00 +0.001 A ATOM 29 C LIG 1 -5.343 -1.042 2.676 0.00 0.00 +0.001 A ATOM 30 C LIG 1 -7.123 -1.342 -1.177 0.00 0.00 +0.272 A ATOM 31 O LIG 1 -8.339 -1.351 -1.324 0.00 0.00 -0.266 OA ATOM 32 N LIG 1 -6.255 -1.432 -2.238 0.00 0.00 -0.242 N ATOM 33 H LIG 1 -6.666 -1.508 -3.164 0.00 0.00 +0.192 HD ATOM 34 C LIG 1 -4.535 -1.133 1.538 0.00 0.00 +0.010 A ATOM 35 N LIG 1 -4.897 -1.423 -2.167 0.00 0.00 -0.172 NA ENDBRANCH 23 24 BRANCH 23 36 ATOM 36 O LIG 1 -2.237 -1.702 -2.199 0.00 0.00 -0.381 OA ATOM 37 H LIG 1 -2.995 -1.770 -2.814 0.00 0.00 +0.211 HD ENDBRANCH 23 36 ENDBRANCH 3 23 TORSDOF 6