REMARK Name = BDB058468 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.461 -2.256 0.553 0.00 0.00 -0.298 N ATOM 2 H LIG 1 0.966 -3.035 0.141 0.00 0.00 +0.154 HD ENDROOT BRANCH 1 8 ATOM 3 C LIG 1 2.997 3.869 -0.074 0.00 0.00 +0.154 C ATOM 4 N LIG 1 3.236 2.485 -0.358 0.00 0.00 -0.295 N ATOM 5 C LIG 1 2.367 1.432 -0.046 0.00 0.00 +0.070 A ATOM 6 C LIG 1 2.975 0.239 -0.436 0.00 0.00 +0.072 A ATOM 7 C LIG 1 2.361 -0.985 -0.253 0.00 0.00 +0.051 A ATOM 8 C LIG 1 1.080 -1.007 0.328 0.00 0.00 +0.034 A ATOM 9 C LIG 1 0.493 0.214 0.742 0.00 0.00 +0.025 A ATOM 10 N LIG 1 4.225 0.556 -0.988 0.00 0.00 -0.292 N ATOM 11 C LIG 1 1.128 1.449 0.550 0.00 0.00 +0.030 A ATOM 12 C LIG 1 4.406 1.955 -0.934 0.00 0.00 +0.330 A ATOM 13 O LIG 1 5.408 2.562 -1.282 0.00 0.00 -0.246 OA BRANCH 10 14 ATOM 14 C LIG 1 5.178 -0.375 -1.529 0.00 0.00 +0.130 C BRANCH 14 15 ATOM 15 C LIG 1 6.083 -1.047 -0.492 0.00 0.00 +0.056 C BRANCH 15 16 ATOM 16 C LIG 1 7.112 -0.150 0.236 0.00 0.00 +0.062 C ATOM 17 C LIG 1 6.524 0.563 1.458 0.00 0.00 +0.041 C ATOM 18 C LIG 1 8.284 -1.022 0.713 0.00 0.00 +0.041 C BRANCH 16 19 ATOM 19 O LIG 1 7.665 0.810 -0.661 0.00 0.00 -0.389 OA ATOM 20 H LIG 1 7.011 1.527 -0.806 0.00 0.00 +0.210 HD ENDBRANCH 16 19 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 10 14 ENDBRANCH 1 8 BRANCH 1 21 ATOM 21 C LIG 1 -0.919 -2.575 0.661 0.00 0.00 +0.147 A ATOM 22 C LIG 1 -1.288 -3.852 1.056 0.00 0.00 +0.099 A ATOM 23 CL LIG 1 -0.157 -5.107 1.375 0.00 0.00 -0.078 Cl ATOM 24 C LIG 1 -2.636 -4.081 1.168 0.00 0.00 +0.137 A ATOM 25 N LIG 1 -3.574 -3.148 0.916 0.00 0.00 -0.221 NA ATOM 26 C LIG 1 -3.156 -1.930 0.537 0.00 0.00 +0.220 A ATOM 27 N LIG 1 -1.851 -1.631 0.412 0.00 0.00 -0.198 NA BRANCH 26 28 ATOM 28 N LIG 1 -4.099 -0.928 0.303 0.00 0.00 -0.294 N ATOM 29 C LIG 1 -3.647 0.101 -0.644 0.00 0.00 +0.142 C ATOM 30 C LIG 1 -4.657 1.276 -0.704 0.00 0.00 +0.080 C ATOM 31 C LIG 1 -4.363 2.110 -1.964 0.00 0.00 +0.043 C ATOM 32 C LIG 1 -4.509 2.205 0.509 0.00 0.00 +0.043 C ATOM 33 O LIG 1 -6.018 0.836 -0.870 0.00 0.00 -0.365 OA ATOM 34 C LIG 1 -6.468 -0.261 -0.051 0.00 0.00 +0.080 C ATOM 35 C LIG 1 -6.859 0.212 1.356 0.00 0.00 +0.043 C ATOM 36 C LIG 1 -7.747 -0.761 -0.744 0.00 0.00 +0.043 C ATOM 37 C LIG 1 -5.448 -1.428 0.005 0.00 0.00 +0.142 C ENDBRANCH 26 28 ENDBRANCH 1 21 TORSDOF 7