REMARK Name = BDB031201 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.836 -0.451 0.007 0.00 0.00 -0.281 N ATOM 2 H LIG 1 -1.334 0.428 0.086 0.00 0.00 +0.155 HD ENDROOT BRANCH 1 4 ATOM 3 C LIG 1 1.109 0.977 0.140 0.00 0.00 +0.143 A ATOM 4 C LIG 1 0.561 -0.318 0.008 0.00 0.00 +0.076 A ATOM 5 C LIG 1 1.440 -1.397 -0.108 0.00 0.00 +0.032 A ATOM 6 C LIG 1 2.837 -1.218 -0.105 0.00 0.00 -0.027 A ATOM 7 C LIG 1 3.721 -2.429 -0.239 0.00 0.00 +0.046 C ATOM 8 C LIG 1 3.378 0.072 0.042 0.00 0.00 +0.036 A ATOM 9 C LIG 1 2.497 1.160 0.161 0.00 0.00 +0.071 A BRANCH 8 10 ATOM 10 N LIG 1 4.777 0.239 0.093 0.00 0.00 -0.329 N ATOM 11 C LIG 1 5.324 1.332 -0.707 0.00 0.00 +0.106 C ATOM 12 C LIG 1 6.818 1.088 -0.922 0.00 0.00 +0.038 C ATOM 13 C LIG 1 7.513 0.377 0.269 0.00 0.00 +0.059 C ATOM 14 C LIG 1 6.732 0.688 1.560 0.00 0.00 +0.038 C ATOM 15 C LIG 1 5.284 0.189 1.474 0.00 0.00 +0.106 C BRANCH 13 16 ATOM 16 N LIG 1 8.957 0.747 0.326 0.00 0.00 -0.305 NA ATOM 17 C LIG 1 9.667 0.316 -0.888 0.00 0.00 +0.104 C ATOM 18 C LIG 1 9.641 0.178 1.492 0.00 0.00 +0.104 C ENDBRANCH 13 16 ENDBRANCH 8 10 BRANCH 3 20 ATOM 19 C LIG 1 0.678 3.321 0.321 0.00 0.00 +0.277 C ATOM 20 O LIG 1 0.181 1.990 0.255 0.00 0.00 -0.493 OA ENDBRANCH 3 20 ENDBRANCH 1 4 BRANCH 1 21 ATOM 21 C LIG 1 -1.724 -1.509 -0.112 0.00 0.00 +0.221 A ATOM 22 N LIG 1 -3.023 -1.168 -0.070 0.00 0.00 -0.198 NA ATOM 23 C LIG 1 -3.963 -2.133 -0.188 0.00 0.00 +0.147 A ATOM 24 C LIG 1 -3.603 -3.465 -0.334 0.00 0.00 +0.099 A ATOM 25 CL LIG 1 -4.735 -4.752 -0.470 0.00 0.00 -0.078 Cl ATOM 26 C LIG 1 -2.255 -3.724 -0.363 0.00 0.00 +0.137 A ATOM 27 N LIG 1 -1.306 -2.773 -0.257 0.00 0.00 -0.221 NA BRANCH 23 28 ATOM 28 N LIG 1 -5.340 -1.790 -0.129 0.00 0.00 -0.298 N ATOM 29 H LIG 1 -5.850 -2.318 -0.852 0.00 0.00 +0.154 HD BRANCH 28 30 ATOM 30 C LIG 1 -5.936 -0.544 0.174 0.00 0.00 +0.043 A ATOM 31 C LIG 1 -7.172 -0.182 -0.401 0.00 0.00 +0.033 A ATOM 32 C LIG 1 -7.776 1.041 -0.046 0.00 0.00 +0.016 A ATOM 33 C LIG 1 -7.185 1.902 0.884 0.00 0.00 -0.050 A ATOM 34 C LIG 1 -7.823 3.216 1.224 0.00 0.00 +0.044 C ATOM 35 C LIG 1 -5.965 1.540 1.451 0.00 0.00 +0.005 A ATOM 36 C LIG 1 -5.359 0.328 1.108 0.00 0.00 +0.024 A BRANCH 31 37 ATOM 37 P LIG 1 -7.978 -1.228 -1.584 0.00 0.00 +0.112 P ATOM 38 O LIG 1 -7.214 -2.478 -1.959 0.00 0.00 -0.317 OA ATOM 39 C LIG 1 -8.348 -0.282 -3.066 0.00 0.00 +0.086 C ATOM 40 C LIG 1 -9.604 -1.673 -0.963 0.00 0.00 +0.086 C ENDBRANCH 31 37 ENDBRANCH 28 30 ENDBRANCH 23 28 ENDBRANCH 1 21 TORSDOF 8