REMARK Name = BDB041192 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.742 1.278 -0.011 0.00 0.00 -0.322 N ATOM 2 H LIG 1 -0.323 1.700 0.813 0.00 0.00 +0.148 HD ENDROOT BRANCH 1 4 ATOM 3 C LIG 1 -2.585 2.767 0.419 0.00 0.00 +0.178 A ATOM 4 C LIG 1 -2.132 1.513 0.005 0.00 0.00 +0.165 A ATOM 5 N LIG 1 -2.970 0.565 -0.463 0.00 0.00 -0.209 NA ATOM 6 C LIG 1 -4.280 0.860 -0.514 0.00 0.00 +0.164 A ATOM 7 N LIG 1 -4.810 2.041 -0.138 0.00 0.00 -0.232 NA ATOM 8 C LIG 1 -3.946 2.964 0.329 0.00 0.00 +0.162 A BRANCH 6 9 ATOM 9 C LIG 1 -5.206 -0.128 -1.080 0.00 0.00 +0.041 A ATOM 10 C LIG 1 -5.168 -1.502 -0.765 0.00 0.00 +0.055 A ATOM 11 N LIG 1 -6.068 -2.377 -1.313 0.00 0.00 -0.259 NA ATOM 12 C LIG 1 -6.999 -1.917 -2.171 0.00 0.00 +0.111 A ATOM 13 C LIG 1 -7.110 -0.595 -2.532 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -6.207 0.302 -1.976 0.00 0.00 +0.015 A BRANCH 10 15 ATOM 15 C LIG 1 -4.169 -2.091 0.225 0.00 0.00 +0.038 C ATOM 16 C LIG 1 -2.973 -2.852 -0.300 0.00 0.00 +0.010 C ATOM 17 C LIG 1 -4.061 -3.589 0.420 0.00 0.00 +0.010 C ENDBRANCH 10 15 ENDBRANCH 6 9 BRANCH 3 19 ATOM 18 C LIG 1 -2.113 4.991 1.101 0.00 0.00 +0.277 C ATOM 19 O LIG 1 -1.663 3.658 0.894 0.00 0.00 -0.490 OA ENDBRANCH 3 19 ENDBRANCH 1 4 BRANCH 1 20 ATOM 20 C LIG 1 -0.350 -0.108 -0.203 0.00 0.00 +0.138 C BRANCH 20 21 ATOM 21 C LIG 1 1.158 -0.212 -0.130 0.00 0.00 -0.030 A ATOM 22 C LIG 1 1.956 0.404 -1.105 0.00 0.00 +0.006 A ATOM 23 C LIG 1 3.349 0.305 -1.050 0.00 0.00 +0.012 A ATOM 24 C LIG 1 3.973 -0.398 -0.013 0.00 0.00 +0.017 A ATOM 25 C LIG 1 3.176 -1.029 0.951 0.00 0.00 +0.012 A ATOM 26 C LIG 1 1.781 -0.932 0.897 0.00 0.00 +0.006 A BRANCH 24 27 ATOM 27 C LIG 1 5.435 -0.483 0.018 0.00 0.00 +0.141 A ATOM 28 N LIG 1 6.236 -0.187 1.101 0.00 0.00 -0.333 N ATOM 29 C LIG 1 5.811 0.323 2.383 0.00 0.00 +0.150 C ATOM 30 C LIG 1 7.540 -0.393 0.740 0.00 0.00 +0.119 A ATOM 31 C LIG 1 7.509 -0.776 -0.589 0.00 0.00 +0.162 A ATOM 32 N LIG 1 6.189 -0.811 -1.016 0.00 0.00 -0.224 NA BRANCH 31 33 ATOM 33 C LIG 1 8.657 -1.109 -1.496 0.00 0.00 +0.436 C ATOM 34 F LIG 1 8.615 -0.423 -2.668 0.00 0.00 -0.164 F ATOM 35 F LIG 1 8.702 -2.432 -1.808 0.00 0.00 -0.164 F ATOM 36 F LIG 1 9.857 -0.812 -0.922 0.00 0.00 -0.164 F ENDBRANCH 31 33 ENDBRANCH 24 27 ENDBRANCH 20 21 ENDBRANCH 1 20 TORSDOF 8