REMARK Name = BDB018628 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.793 -0.818 -0.426 0.00 0.00 +0.072 A ATOM 2 C LIG 1 -0.665 -1.090 -1.784 0.00 0.00 +0.135 A ATOM 3 F LIG 1 0.176 -2.040 -2.218 0.00 0.00 -0.205 F ATOM 4 C LIG 1 -1.398 -0.365 -2.717 0.00 0.00 +0.039 A ATOM 5 C LIG 1 -2.288 0.621 -2.285 0.00 0.00 +0.007 A ATOM 6 C LIG 1 -2.466 0.877 -0.915 0.00 0.00 -0.041 A ATOM 7 C LIG 1 -1.700 0.155 0.013 0.00 0.00 +0.020 A ENDROOT BRANCH 1 16 ATOM 8 C LIG 1 2.933 1.064 1.228 0.00 0.00 +0.032 C ATOM 9 C LIG 1 3.383 -0.145 0.403 0.00 0.00 +0.105 C ATOM 10 N LIG 1 4.056 -1.126 1.235 0.00 0.00 -0.304 N ATOM 11 C LIG 1 3.413 -2.224 1.749 0.00 0.00 +0.152 A ATOM 12 N LIG 1 4.272 -2.932 2.447 0.00 0.00 -0.132 NA ATOM 13 N LIG 1 5.484 -2.293 2.389 0.00 0.00 -0.127 NA ATOM 14 C LIG 1 1.980 -2.534 1.499 0.00 0.00 +0.184 C ATOM 15 N LIG 1 1.330 -1.541 0.638 0.00 0.00 -0.288 N ATOM 16 C LIG 1 -0.061 -1.602 0.580 0.00 0.00 +0.250 C ATOM 17 O LIG 1 -0.740 -2.256 1.369 0.00 0.00 -0.270 OA ATOM 18 C LIG 1 5.364 -1.196 1.654 0.00 0.00 +0.183 A ATOM 19 C LIG 1 2.185 -0.804 -0.302 0.00 0.00 +0.133 C BRANCH 18 20 ATOM 20 C LIG 1 6.452 -0.256 1.374 0.00 0.00 +0.110 A ATOM 21 N LIG 1 6.153 0.818 0.609 0.00 0.00 -0.232 NA ATOM 22 C LIG 1 7.158 1.683 0.358 0.00 0.00 +0.130 A ATOM 23 CL LIG 1 6.705 3.021 -0.615 0.00 0.00 -0.062 Cl ATOM 24 C LIG 1 8.454 1.546 0.822 0.00 0.00 +0.040 A ATOM 25 C LIG 1 8.743 0.436 1.604 0.00 0.00 +0.005 A ATOM 26 C LIG 1 7.730 -0.478 1.885 0.00 0.00 +0.031 A ENDBRANCH 18 20 ENDBRANCH 1 16 BRANCH 6 27 ATOM 27 C LIG 1 -3.442 1.931 -0.440 0.00 0.00 +0.093 C BRANCH 27 28 ATOM 28 C LIG 1 -4.828 1.796 -1.056 0.00 0.00 +0.074 A ATOM 29 C LIG 1 -5.767 0.754 -0.562 0.00 0.00 +0.011 A ATOM 30 C LIG 1 -7.013 0.679 -1.181 0.00 0.00 +0.050 A ATOM 31 C LIG 1 -7.955 -0.276 -0.778 0.00 0.00 +0.014 A ATOM 32 C LIG 1 -7.644 -1.164 0.250 0.00 0.00 +0.001 A ATOM 33 C LIG 1 -6.399 -1.094 0.874 0.00 0.00 +0.001 A ATOM 34 C LIG 1 -7.335 1.618 -2.267 0.00 0.00 +0.272 A ATOM 35 O LIG 1 -8.419 1.591 -2.838 0.00 0.00 -0.266 OA ATOM 36 N LIG 1 -6.353 2.519 -2.597 0.00 0.00 -0.242 N ATOM 37 H LIG 1 -6.560 3.177 -3.343 0.00 0.00 +0.192 HD ATOM 38 C LIG 1 -5.461 -0.138 0.472 0.00 0.00 +0.010 A ATOM 39 N LIG 1 -5.127 2.618 -2.020 0.00 0.00 -0.175 NA ENDBRANCH 27 28 ENDBRANCH 6 27 TORSDOF 4