REMARK Name = BDB031970 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.928 -4.011 0.603 0.00 0.00 +0.051 C ATOM 2 C LIG 1 0.175 -2.764 0.970 0.00 0.00 +0.036 A ATOM 3 C LIG 1 -0.475 -2.794 2.309 0.00 0.00 +0.257 A ATOM 4 O LIG 1 -0.288 -3.760 3.048 0.00 0.00 -0.267 OA ATOM 5 N LIG 1 -1.276 -1.708 2.653 0.00 0.00 -0.299 N ATOM 6 C LIG 1 -1.971 -1.789 3.935 0.00 0.00 +0.154 C ATOM 7 C LIG 1 -1.460 -0.592 1.825 0.00 0.00 +0.120 A ATOM 8 C LIG 1 -0.800 -0.556 0.636 0.00 0.00 +0.096 A ATOM 9 C LIG 1 0.046 -1.676 0.185 0.00 0.00 +0.055 A ENDROOT BRANCH 8 10 ATOM 10 C LIG 1 -0.936 0.630 -0.291 0.00 0.00 +0.249 C ATOM 11 N LIG 1 -0.834 1.870 0.293 0.00 0.00 -0.308 N ATOM 12 H LIG 1 -0.845 1.917 1.306 0.00 0.00 +0.149 HD ATOM 13 O LIG 1 -1.067 0.454 -1.504 0.00 0.00 -0.270 OA BRANCH 11 14 ATOM 14 C LIG 1 -0.964 3.082 -0.448 0.00 0.00 +0.073 C ATOM 15 C LIG 1 -1.381 4.355 0.236 0.00 0.00 +0.024 C ATOM 16 C LIG 1 -2.317 3.678 -0.721 0.00 0.00 +0.024 C ENDBRANCH 11 14 ENDBRANCH 8 10 BRANCH 7 17 ATOM 17 N LIG 1 -2.260 0.465 2.261 0.00 0.00 -0.298 N ATOM 18 H LIG 1 -2.234 0.587 3.273 0.00 0.00 +0.154 HD BRANCH 17 19 ATOM 19 C LIG 1 -3.594 0.706 1.822 0.00 0.00 +0.068 A ATOM 20 C LIG 1 -4.359 1.664 2.512 0.00 0.00 +0.145 A ATOM 21 F LIG 1 -3.838 2.248 3.604 0.00 0.00 -0.204 F ATOM 22 C LIG 1 -5.642 2.022 2.111 0.00 0.00 +0.054 A ATOM 23 C LIG 1 -6.182 1.423 0.978 0.00 0.00 +0.016 A ATOM 24 I LIG 1 -8.092 1.941 0.347 0.00 0.00 -0.044 I ATOM 25 C LIG 1 -5.445 0.482 0.259 0.00 0.00 +0.016 A ATOM 26 C LIG 1 -4.154 0.131 0.676 0.00 0.00 +0.027 A ENDBRANCH 17 19 ENDBRANCH 7 17 BRANCH 9 27 ATOM 27 N LIG 1 0.644 -1.589 -1.077 0.00 0.00 -0.313 N ATOM 28 H LIG 1 0.069 -1.014 -1.711 0.00 0.00 +0.152 HD BRANCH 27 29 ATOM 29 C LIG 1 2.006 -1.234 -1.285 0.00 0.00 +0.032 A ATOM 30 C LIG 1 2.421 -0.951 -2.596 0.00 0.00 +0.030 A ATOM 31 C LIG 1 3.761 -0.647 -2.896 0.00 0.00 -0.008 A ATOM 32 C LIG 1 4.141 -0.318 -4.315 0.00 0.00 +0.144 C ATOM 33 N LIG 1 5.580 -0.314 -4.579 0.00 0.00 -0.173 NA ATOM 34 H LIG 1 5.990 -1.234 -4.723 0.00 0.00 +0.150 HD ATOM 35 S LIG 1 6.474 0.525 -3.453 0.00 0.00 +0.110 S ATOM 36 N LIG 1 6.084 -0.404 -2.118 0.00 0.00 -0.206 N ATOM 37 H LIG 1 6.632 -0.098 -1.315 0.00 0.00 +0.175 HD ATOM 38 O LIG 1 5.918 1.844 -3.280 0.00 0.00 -0.138 OA ATOM 39 O LIG 1 7.870 0.306 -3.733 0.00 0.00 -0.138 OA ATOM 40 C LIG 1 4.694 -0.603 -1.857 0.00 0.00 +0.054 A ATOM 41 C LIG 1 4.311 -0.951 -0.562 0.00 0.00 +0.026 A ATOM 42 C LIG 1 2.976 -1.259 -0.278 0.00 0.00 +0.025 A ENDBRANCH 27 29 ENDBRANCH 9 27 TORSDOF 6