REMARK Name = BDB020324 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.653 0.334 -0.865 0.00 0.00 +0.179 C ATOM 2 N LIG 1 -0.303 0.314 -0.243 0.00 0.00 -0.286 N ATOM 3 C LIG 1 0.706 1.094 -0.794 0.00 0.00 +0.233 C ATOM 4 O LIG 1 0.506 1.721 -1.842 0.00 0.00 -0.274 OA ATOM 5 C LIG 1 -0.113 -0.659 0.837 0.00 0.00 +0.127 C ATOM 6 C LIG 1 -0.511 -2.067 0.370 0.00 0.00 +0.130 C ATOM 7 N LIG 1 -1.805 -2.108 -0.308 0.00 0.00 -0.263 N ATOM 8 C LIG 1 -2.371 -3.349 -0.553 0.00 0.00 +0.408 C ATOM 9 O LIG 1 -1.782 -4.405 -0.341 0.00 0.00 -0.226 OA ATOM 10 C LIG 1 -2.545 -0.845 -0.409 0.00 0.00 +0.143 C ENDROOT BRANCH 1 13 ATOM 11 N LIG 1 -1.899 2.754 -1.213 0.00 0.00 -0.310 N ATOM 12 H LIG 1 -1.033 2.611 -1.736 0.00 0.00 +0.149 HD ATOM 13 C LIG 1 -2.360 1.662 -0.504 0.00 0.00 +0.235 C ATOM 14 O LIG 1 -3.223 1.752 0.368 0.00 0.00 -0.274 OA BRANCH 11 15 ATOM 15 C LIG 1 -2.171 4.105 -0.785 0.00 0.00 +0.139 C BRANCH 15 20 ATOM 16 C LIG 1 -0.132 4.691 2.393 0.00 0.00 +0.125 A ATOM 17 C LIG 1 0.978 5.403 1.898 0.00 0.00 +0.008 A ATOM 18 C LIG 1 1.058 5.651 0.517 0.00 0.00 +0.009 A ATOM 19 C LIG 1 0.041 5.247 -0.349 0.00 0.00 +0.006 A ATOM 20 C LIG 1 -1.086 4.587 0.147 0.00 0.00 -0.027 A ATOM 21 C LIG 1 -1.159 4.307 1.520 0.00 0.00 +0.051 A BRANCH 16 23 ATOM 22 C LIG 1 -1.050 3.432 4.195 0.00 0.00 +0.277 C ATOM 23 O LIG 1 -0.118 4.405 3.734 0.00 0.00 -0.495 OA ENDBRANCH 16 23 BRANCH 17 24 ATOM 24 C LIG 1 2.111 5.797 2.821 0.00 0.00 +0.117 C BRANCH 24 25 ATOM 25 N LIG 1 2.828 6.999 2.384 0.00 0.00 -0.326 NA ATOM 26 H LIG 1 3.535 7.222 3.081 0.00 0.00 +0.119 HD ATOM 27 H LIG 1 2.169 7.777 2.397 0.00 0.00 +0.119 HD ENDBRANCH 24 25 ENDBRANCH 17 24 ENDBRANCH 15 20 ENDBRANCH 11 15 ENDBRANCH 1 13 BRANCH 3 28 ATOM 28 C LIG 1 2.068 1.195 -0.047 0.00 0.00 +0.138 C BRANCH 28 29 ATOM 29 N LIG 1 1.831 1.706 1.318 0.00 0.00 -0.320 NA ATOM 30 H LIG 1 2.719 1.853 1.792 0.00 0.00 +0.119 HD ATOM 31 H LIG 1 1.399 2.632 1.250 0.00 0.00 +0.119 HD ENDBRANCH 28 29 BRANCH 28 32 ATOM 32 C LIG 1 3.038 2.111 -0.821 0.00 0.00 +0.028 C BRANCH 32 33 ATOM 33 C LIG 1 4.439 2.277 -0.216 0.00 0.00 +0.003 C BRANCH 33 34 ATOM 34 C LIG 1 5.201 0.979 0.075 0.00 0.00 +0.015 C BRANCH 34 35 ATOM 35 C LIG 1 5.471 0.139 -1.181 0.00 0.00 +0.084 C BRANCH 35 36 ATOM 36 N LIG 1 6.106 -1.156 -0.881 0.00 0.00 -0.308 NA ATOM 37 C LIG 1 6.127 -1.990 -2.087 0.00 0.00 +0.104 C ATOM 38 C LIG 1 7.470 -1.001 -0.370 0.00 0.00 +0.104 C ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 28 32 ENDBRANCH 3 28 BRANCH 8 39 ATOM 39 O LIG 1 -3.659 -3.253 -1.063 0.00 0.00 -0.410 OA BRANCH 39 40 ATOM 40 C LIG 1 -4.308 -4.491 -1.161 0.00 0.00 +0.152 A ATOM 41 C LIG 1 -5.083 -4.976 -0.099 0.00 0.00 +0.091 A ATOM 42 CL LIG 1 -5.191 -4.027 1.356 0.00 0.00 -0.079 Cl ATOM 43 C LIG 1 -5.771 -6.211 -0.224 0.00 0.00 +0.004 A ATOM 44 C LIG 1 -5.654 -6.922 -1.448 0.00 0.00 -0.016 A ATOM 45 C LIG 1 -6.318 -8.149 -1.611 0.00 0.00 +0.008 A ATOM 46 C LIG 1 -7.099 -8.687 -0.589 0.00 0.00 +0.001 A ATOM 47 C LIG 1 -7.227 -8.004 0.613 0.00 0.00 +0.001 A ATOM 48 C LIG 1 -4.880 -6.398 -2.499 0.00 0.00 +0.012 A ATOM 49 C LIG 1 -6.572 -6.784 0.793 0.00 0.00 +0.010 A ATOM 50 C LIG 1 -4.213 -5.183 -2.363 0.00 0.00 +0.048 A ENDBRANCH 39 40 ENDBRANCH 8 39 TORSDOF 15