REMARK Name = BDB062703 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.250 -0.753 -1.041 0.00 0.00 -0.293 N ATOM 2 C LIG 1 1.221 -1.590 -0.618 0.00 0.00 +0.247 C ATOM 3 O LIG 1 1.370 -2.789 -0.398 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 -0.128 -0.974 -0.440 0.00 0.00 +0.041 A ATOM 5 C LIG 1 -1.129 -1.732 0.184 0.00 0.00 +0.018 A ATOM 6 C LIG 1 -2.419 -1.217 0.349 0.00 0.00 -0.026 A ATOM 7 C LIG 1 -2.680 0.084 -0.106 0.00 0.00 +0.014 A ATOM 8 C LIG 1 -1.695 0.864 -0.742 0.00 0.00 -0.012 A ATOM 9 C LIG 1 -0.400 0.328 -0.903 0.00 0.00 -0.026 A ATOM 10 C LIG 1 0.701 1.075 -1.617 0.00 0.00 +0.055 C ATOM 11 C LIG 1 2.059 0.690 -1.044 0.00 0.00 +0.113 C ENDROOT BRANCH 8 12 ATOM 12 C LIG 1 -2.068 2.196 -1.239 0.00 0.00 +0.012 A ATOM 13 C LIG 1 -1.946 3.372 -0.476 0.00 0.00 +0.151 A ATOM 14 N LIG 1 -2.300 4.600 -0.972 0.00 0.00 -0.250 NA ATOM 15 C LIG 1 -2.792 4.665 -2.226 0.00 0.00 +0.111 A ATOM 16 C LIG 1 -2.953 3.562 -3.040 0.00 0.00 +0.020 A ATOM 17 C LIG 1 -2.587 2.318 -2.539 0.00 0.00 +0.012 A BRANCH 13 18 ATOM 18 C LIG 1 -1.395 3.310 0.945 0.00 0.00 +0.435 C ATOM 19 F LIG 1 -0.121 2.817 1.000 0.00 0.00 -0.164 F ATOM 20 F LIG 1 -1.332 4.525 1.567 0.00 0.00 -0.164 F ATOM 21 F LIG 1 -2.137 2.521 1.777 0.00 0.00 -0.164 F ENDBRANCH 13 18 ENDBRANCH 8 12 BRANCH 1 22 ATOM 22 C LIG 1 3.614 -1.270 -1.071 0.00 0.00 +0.143 C BRANCH 22 27 ATOM 23 C LIG 1 6.076 0.431 1.300 0.00 0.00 +0.124 A ATOM 24 C LIG 1 5.816 -0.253 2.493 0.00 0.00 +0.091 A ATOM 25 C LIG 1 4.857 -1.264 2.539 0.00 0.00 +0.124 A ATOM 26 C LIG 1 4.155 -1.590 1.377 0.00 0.00 +0.051 A ATOM 27 C LIG 1 4.400 -0.918 0.171 0.00 0.00 -0.023 A ATOM 28 C LIG 1 5.368 0.098 0.144 0.00 0.00 +0.051 A BRANCH 23 30 ATOM 29 C LIG 1 7.361 2.117 0.216 0.00 0.00 +0.277 C ATOM 30 O LIG 1 7.040 1.399 1.400 0.00 0.00 -0.495 OA ENDBRANCH 23 30 BRANCH 25 31 ATOM 31 O LIG 1 4.514 -1.999 3.641 0.00 0.00 -0.495 OA ATOM 32 C LIG 1 5.210 -1.712 4.847 0.00 0.00 +0.277 C ENDBRANCH 25 31 ENDBRANCH 22 27 ENDBRANCH 1 22 BRANCH 6 33 ATOM 33 C LIG 1 -3.476 -2.047 1.048 0.00 0.00 +0.159 C BRANCH 33 34 ATOM 34 N LIG 1 -4.801 -1.859 0.491 0.00 0.00 -0.313 N ATOM 35 C LIG 1 -5.217 -2.288 -0.776 0.00 0.00 +0.204 A ATOM 36 N LIG 1 -4.544 -2.844 -1.718 0.00 0.00 -0.268 NA ATOM 37 H LIG 1 -3.570 -2.937 -1.426 0.00 0.00 +0.190 HD ATOM 38 N LIG 1 -6.580 -1.980 -0.809 0.00 0.00 -0.320 N ATOM 39 C LIG 1 -7.448 -2.373 -1.891 0.00 0.00 +0.152 C ATOM 40 C LIG 1 -6.976 -1.444 0.405 0.00 0.00 +0.106 A ATOM 41 C LIG 1 -5.896 -1.365 1.195 0.00 0.00 +0.107 A ENDBRANCH 33 34 ENDBRANCH 6 33 TORSDOF 8