REMARK Name = BDB022975 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.610 0.563 -1.237 0.00 0.00 +0.220 C ATOM 2 N LIG 1 -0.262 0.774 -1.537 0.00 0.00 -0.292 N ATOM 3 C LIG 1 0.112 0.856 -2.960 0.00 0.00 +0.078 C ATOM 4 C LIG 1 0.340 -0.538 -3.557 0.00 0.00 +0.028 C ATOM 5 C LIG 1 1.320 1.785 -3.164 0.00 0.00 +0.060 C ATOM 6 C LIG 1 2.433 1.481 -2.217 0.00 0.00 -0.005 A ATOM 7 C LIG 1 2.203 0.879 -0.996 0.00 0.00 +0.067 A ATOM 8 N LIG 1 3.197 0.621 -0.118 0.00 0.00 -0.218 NA ATOM 9 C LIG 1 4.440 0.995 -0.454 0.00 0.00 +0.216 A ATOM 10 N LIG 1 4.750 1.590 -1.610 0.00 0.00 -0.223 NA ATOM 11 C LIG 1 3.740 1.830 -2.465 0.00 0.00 +0.120 A ATOM 12 C LIG 1 0.812 0.460 -0.583 0.00 0.00 +0.163 C ATOM 13 O LIG 1 -2.471 0.596 -2.119 0.00 0.00 -0.275 OA ENDROOT BRANCH 1 17 ATOM 14 N LIG 1 -4.325 1.471 1.806 0.00 0.00 -0.299 NA ATOM 15 C LIG 1 -4.069 0.028 1.673 0.00 0.00 +0.093 C ATOM 16 C LIG 1 -3.357 -0.366 0.361 0.00 0.00 +0.045 C ATOM 17 C LIG 1 -1.999 0.371 0.236 0.00 0.00 +0.085 C ATOM 18 C LIG 1 -2.030 1.746 0.928 0.00 0.00 +0.029 C ATOM 19 C LIG 1 -3.448 2.316 0.992 0.00 0.00 +0.085 C BRANCH 16 20 ATOM 20 C LIG 1 -3.167 -1.873 0.214 0.00 0.00 -0.040 A ATOM 21 C LIG 1 -2.640 -2.666 1.244 0.00 0.00 +0.042 A ATOM 22 C LIG 1 -2.463 -4.034 1.053 0.00 0.00 +0.124 A ATOM 23 F LIG 1 -1.958 -4.776 2.047 0.00 0.00 -0.205 F ATOM 24 C LIG 1 -2.793 -4.640 -0.152 0.00 0.00 +0.038 A ATOM 25 C LIG 1 -3.307 -3.865 -1.188 0.00 0.00 +0.003 A ATOM 26 C LIG 1 -3.489 -2.491 -1.007 0.00 0.00 +0.004 A ENDBRANCH 16 20 BRANCH 14 28 ATOM 27 C LIG 1 -6.445 1.589 0.426 0.00 0.00 +0.024 C ATOM 28 C LIG 1 -5.756 1.825 1.776 0.00 0.00 +0.050 C ATOM 29 C LIG 1 -5.994 3.268 2.238 0.00 0.00 +0.024 C ENDBRANCH 14 28 ENDBRANCH 1 17 BRANCH 9 30 ATOM 30 N LIG 1 5.496 0.766 0.405 0.00 0.00 -0.310 N ATOM 31 H LIG 1 6.355 0.874 -0.127 0.00 0.00 +0.149 HD BRANCH 30 32 ATOM 32 C LIG 1 5.438 -0.410 1.268 0.00 0.00 +0.077 C ATOM 33 C LIG 1 6.574 -0.324 2.300 0.00 0.00 +0.050 C ATOM 34 C LIG 1 7.803 -1.127 1.886 0.00 0.00 +0.161 C ATOM 35 O LIG 1 7.954 -1.114 0.472 0.00 0.00 -0.380 OA ATOM 36 C LIG 1 6.926 -1.847 -0.195 0.00 0.00 +0.161 C ATOM 37 C LIG 1 5.556 -1.708 0.467 0.00 0.00 +0.050 C ENDBRANCH 30 32 ENDBRANCH 9 30 TORSDOF 5