REMARK Name = BDB041666 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.918 0.419 0.509 0.00 0.00 +0.083 C ATOM 2 C LIG 1 -2.619 0.840 -0.794 0.00 0.00 +0.172 C ATOM 3 C LIG 1 -3.441 -0.257 -1.525 0.00 0.00 +0.242 C ATOM 4 O LIG 1 -3.852 -0.005 -2.668 0.00 0.00 -0.273 OA ATOM 5 N LIG 1 -3.871 -1.410 -0.845 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -3.413 -1.604 0.461 0.00 0.00 +0.135 A ATOM 7 N LIG 1 -3.636 -2.654 1.355 0.00 0.00 -0.218 N ATOM 8 N LIG 1 -3.420 -2.228 2.634 0.00 0.00 -0.173 NA ATOM 9 C LIG 1 -2.668 -1.136 2.483 0.00 0.00 +0.141 A ATOM 10 C LIG 1 -2.592 -0.734 1.140 0.00 0.00 +0.022 A ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 1.918 0.452 0.662 0.00 0.00 -0.030 A ATOM 12 C LIG 1 0.560 0.777 0.837 0.00 0.00 +0.009 A ATOM 13 C LIG 1 -0.470 -0.013 0.292 0.00 0.00 -0.037 A ATOM 14 C LIG 1 -0.109 -1.140 -0.464 0.00 0.00 +0.004 A ATOM 15 C LIG 1 1.232 -1.486 -0.630 0.00 0.00 +0.001 A ATOM 16 C LIG 1 2.237 -0.703 -0.063 0.00 0.00 +0.005 A BRANCH 11 17 ATOM 17 C LIG 1 2.968 1.323 1.318 0.00 0.00 +0.139 C BRANCH 17 19 ATOM 18 C LIG 1 4.850 2.365 0.092 0.00 0.00 +0.241 C ATOM 19 N LIG 1 4.250 1.272 0.656 0.00 0.00 -0.307 N ATOM 20 H LIG 1 4.793 0.415 0.715 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 4.369 3.492 0.092 0.00 0.00 -0.271 OA BRANCH 18 23 ATOM 22 C LIG 1 7.023 3.113 -0.694 0.00 0.00 +0.019 C ATOM 23 C LIG 1 6.183 2.074 -0.532 0.00 0.00 +0.021 C BRANCH 23 24 ATOM 24 C LIG 1 6.489 0.686 -1.034 0.00 0.00 +0.124 C BRANCH 24 25 ATOM 25 N LIG 1 6.533 -0.345 0.025 0.00 0.00 -0.294 NA ATOM 26 C LIG 1 6.596 -1.707 -0.556 0.00 0.00 +0.113 C ATOM 27 C LIG 1 7.964 -2.077 -1.155 0.00 0.00 +0.175 C ATOM 28 O LIG 1 9.013 -1.917 -0.193 0.00 0.00 -0.377 OA ATOM 29 C LIG 1 9.046 -0.577 0.311 0.00 0.00 +0.175 C ATOM 30 C LIG 1 7.696 -0.180 0.933 0.00 0.00 +0.113 C ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 18 23 ENDBRANCH 17 19 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 7 31 ATOM 31 C LIG 1 -3.839 -4.042 1.121 0.00 0.00 +0.067 A ATOM 32 C LIG 1 -3.409 -4.643 -0.070 0.00 0.00 +0.028 A ATOM 33 C LIG 1 -3.580 -6.016 -0.261 0.00 0.00 +0.002 A ATOM 34 C LIG 1 -4.161 -6.795 0.739 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -4.557 -6.208 1.940 0.00 0.00 +0.002 A ATOM 36 C LIG 1 -4.389 -4.837 2.138 0.00 0.00 +0.028 A ENDBRANCH 7 31 BRANCH 2 37 ATOM 37 N LIG 1 -3.579 1.950 -0.623 0.00 0.00 -0.298 N ATOM 38 H LIG 1 -4.383 1.928 -1.239 0.00 0.00 +0.150 HD ATOM 39 C LIG 1 -3.144 3.211 -0.248 0.00 0.00 +0.265 C ATOM 40 O LIG 1 -1.991 3.403 0.132 0.00 0.00 -0.268 OA BRANCH 39 41 ATOM 41 C LIG 1 -4.162 4.277 -0.347 0.00 0.00 +0.147 A ATOM 42 N LIG 1 -3.835 5.576 -0.210 0.00 0.00 -0.167 NA ATOM 43 N LIG 1 -4.990 6.242 -0.355 0.00 0.00 -0.274 N ATOM 44 C LIG 1 -4.990 7.682 -0.268 0.00 0.00 +0.172 C ATOM 45 C LIG 1 -6.061 5.432 -0.575 0.00 0.00 +0.109 A ATOM 46 C LIG 1 -5.565 4.150 -0.571 0.00 0.00 +0.054 A ENDBRANCH 39 41 ENDBRANCH 2 37 BRANCH 5 47 ATOM 47 C LIG 1 -5.015 -2.115 -1.435 0.00 0.00 +0.112 C ATOM 48 C LIG 1 -6.330 -1.393 -1.157 0.00 0.00 +0.025 C ENDBRANCH 5 47 TORSDOF 10