REMARK Name = BDB034733 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.281 0.586 1.129 0.00 0.00 -0.288 N ATOM 2 C LIG 1 -1.004 0.160 0.727 0.00 0.00 +0.072 A ATOM 3 C LIG 1 -0.417 -0.502 1.806 0.00 0.00 +0.070 A ATOM 4 C LIG 1 0.839 -1.056 1.719 0.00 0.00 +0.030 A ATOM 5 C LIG 1 1.516 -0.922 0.499 0.00 0.00 +0.025 A ATOM 6 C LIG 1 0.953 -0.231 -0.600 0.00 0.00 +0.034 A ATOM 7 N LIG 1 -1.316 -0.471 2.876 0.00 0.00 -0.295 N ATOM 8 C LIG 1 -1.077 -1.022 4.178 0.00 0.00 +0.154 C ATOM 9 C LIG 1 -0.345 0.302 -0.479 0.00 0.00 +0.051 A ATOM 10 C LIG 1 -2.478 0.225 2.484 0.00 0.00 +0.330 A ATOM 11 O LIG 1 -3.445 0.489 3.180 0.00 0.00 -0.246 OA ENDROOT BRANCH 6 12 ATOM 12 N LIG 1 1.617 -0.120 -1.841 0.00 0.00 -0.298 N ATOM 13 H LIG 1 1.112 0.442 -2.520 0.00 0.00 +0.154 HD BRANCH 12 14 ATOM 14 C LIG 1 3.006 -0.101 -2.129 0.00 0.00 +0.147 A ATOM 15 C LIG 1 3.420 -0.158 -3.458 0.00 0.00 +0.099 A ATOM 16 CL LIG 1 2.322 -0.195 -4.782 0.00 0.00 -0.078 Cl ATOM 17 C LIG 1 4.779 -0.163 -3.681 0.00 0.00 +0.138 A ATOM 18 N LIG 1 5.695 -0.116 -2.696 0.00 0.00 -0.217 NA ATOM 19 C LIG 1 5.220 -0.065 -1.434 0.00 0.00 +0.253 A ATOM 20 N LIG 1 3.903 -0.060 -1.121 0.00 0.00 -0.194 NA BRANCH 19 21 ATOM 21 N LIG 1 6.160 -0.009 -0.346 0.00 0.00 -0.205 N ATOM 22 N LIG 1 7.509 -0.016 -0.537 0.00 0.00 -0.160 NA ATOM 23 C LIG 1 8.045 0.044 0.698 0.00 0.00 +0.166 A ATOM 24 C LIG 1 7.031 0.092 1.688 0.00 0.00 +0.054 A ATOM 25 C LIG 1 5.846 0.058 0.997 0.00 0.00 +0.118 A BRANCH 23 26 ATOM 26 C LIG 1 9.533 0.058 0.938 0.00 0.00 +0.436 C ATOM 27 F LIG 1 10.148 -1.058 0.465 0.00 0.00 -0.164 F ATOM 28 F LIG 1 10.144 1.128 0.363 0.00 0.00 -0.164 F ATOM 29 F LIG 1 9.826 0.121 2.268 0.00 0.00 -0.164 F ENDBRANCH 23 26 ENDBRANCH 19 21 ENDBRANCH 12 14 ENDBRANCH 6 12 BRANCH 1 30 ATOM 30 C LIG 1 -3.231 1.333 0.343 0.00 0.00 +0.176 C BRANCH 30 31 ATOM 31 C LIG 1 -4.374 0.518 -0.311 0.00 0.00 +0.148 C ATOM 32 O LIG 1 -5.258 -0.036 0.686 0.00 0.00 -0.440 OA ATOM 33 C LIG 1 -6.553 0.136 0.283 0.00 0.00 +0.403 C ATOM 34 O LIG 1 -7.519 -0.315 0.874 0.00 0.00 -0.226 OA ATOM 35 N LIG 1 -6.580 0.909 -0.857 0.00 0.00 -0.267 N ATOM 36 C LIG 1 -7.787 1.533 -1.340 0.00 0.00 +0.135 C ATOM 37 C LIG 1 -5.291 1.494 -1.056 0.00 0.00 +0.160 C BRANCH 31 39 ATOM 38 C LIG 1 -3.592 -1.943 -0.604 0.00 0.00 +0.008 C ATOM 39 C LIG 1 -3.897 -0.605 -1.266 0.00 0.00 +0.048 C ENDBRANCH 31 39 ENDBRANCH 30 31 ENDBRANCH 1 30 TORSDOF 7