REMARK Name = BDB018075 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.680 -0.083 -0.839 0.00 0.00 -0.271 N ATOM 2 C LIG 1 1.776 0.651 -0.059 0.00 0.00 +0.225 C ATOM 3 O LIG 1 1.905 1.843 0.224 0.00 0.00 -0.275 OA ATOM 4 C LIG 1 0.639 -0.141 0.598 0.00 0.00 +0.103 C ATOM 5 C LIG 1 -0.618 0.739 0.777 0.00 0.00 +0.069 C ATOM 6 C LIG 1 -1.772 -0.281 0.716 0.00 0.00 +0.134 C ATOM 7 C LIG 1 -3.127 0.332 0.446 0.00 0.00 +0.004 A ATOM 8 C LIG 1 -3.983 0.057 1.516 0.00 0.00 +0.040 A ATOM 9 C LIG 1 -5.288 0.500 1.557 0.00 0.00 +0.043 A ATOM 10 C LIG 1 -5.737 1.246 0.467 0.00 0.00 +0.043 A ATOM 11 C LIG 1 -4.895 1.528 -0.623 0.00 0.00 +0.020 A ATOM 12 CL LIG 1 -7.359 1.828 0.454 0.00 0.00 -0.083 Cl ATOM 13 N LIG 1 -3.333 -0.711 2.472 0.00 0.00 -0.283 N ATOM 14 H LIG 1 -3.742 -1.053 3.329 0.00 0.00 +0.155 HD ATOM 15 C LIG 1 -3.576 1.065 -0.640 0.00 0.00 +0.009 A ATOM 16 N LIG 1 -1.321 -1.228 -0.346 0.00 0.00 -0.281 NA ATOM 17 C LIG 1 -2.022 -0.990 2.098 0.00 0.00 +0.243 C ATOM 18 O LIG 1 -1.239 -1.678 2.738 0.00 0.00 -0.273 OA ATOM 19 C LIG 1 0.134 -1.399 -0.132 0.00 0.00 +0.072 C ATOM 20 C LIG 1 0.898 -1.655 -1.419 0.00 0.00 +0.039 C ATOM 21 C LIG 1 2.381 -1.477 -1.150 0.00 0.00 +0.115 C ENDROOT BRANCH 5 22 ATOM 22 C LIG 1 -0.642 1.694 1.963 0.00 0.00 -0.004 A ATOM 23 C LIG 1 -1.225 2.963 1.805 0.00 0.00 +0.145 A ATOM 24 F LIG 1 -1.741 3.303 0.612 0.00 0.00 -0.204 F ATOM 25 C LIG 1 -1.288 3.873 2.861 0.00 0.00 +0.076 A ATOM 26 CL LIG 1 -2.019 5.418 2.648 0.00 0.00 -0.081 Cl ATOM 27 C LIG 1 -0.765 3.532 4.105 0.00 0.00 +0.023 A ATOM 28 C LIG 1 -0.184 2.278 4.286 0.00 0.00 +0.002 A ATOM 29 C LIG 1 -0.123 1.367 3.226 0.00 0.00 +0.007 A ENDBRANCH 5 22 BRANCH 1 33 ATOM 30 C LIG 1 6.381 1.547 -2.269 0.00 0.00 +0.025 A ATOM 31 C LIG 1 6.218 0.174 -2.100 0.00 0.00 +0.024 A ATOM 32 C LIG 1 5.011 -0.353 -1.620 0.00 0.00 +0.025 A ATOM 33 C LIG 1 3.914 0.474 -1.330 0.00 0.00 +0.036 A ATOM 34 C LIG 1 4.073 1.845 -1.561 0.00 0.00 +0.025 A ATOM 35 C LIG 1 5.281 2.370 -2.045 0.00 0.00 +0.024 A BRANCH 30 36 ATOM 36 N LIG 1 7.541 2.057 -2.860 0.00 0.00 -0.358 N ATOM 37 H LIG 1 8.369 1.496 -2.690 0.00 0.00 +0.142 HD ATOM 38 H LIG 1 7.697 3.041 -2.665 0.00 0.00 +0.142 HD ENDBRANCH 30 36 ENDBRANCH 1 33 BRANCH 16 39 ATOM 39 C LIG 1 -2.085 -2.482 -0.373 0.00 0.00 +0.089 C BRANCH 39 40 ATOM 40 C LIG 1 -1.943 -3.182 -1.692 0.00 0.00 +0.003 C ATOM 41 C LIG 1 -1.217 -4.501 -1.810 0.00 0.00 +0.005 C ATOM 42 C LIG 1 -2.711 -4.463 -1.923 0.00 0.00 +0.005 C ENDBRANCH 39 40 ENDBRANCH 16 39 TORSDOF 5