REMARK Name = BDB031192 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.455 -1.974 -1.396 0.00 0.00 +0.129 A ATOM 2 N LIG 1 -1.740 -2.880 -0.402 0.00 0.00 -0.346 N ATOM 3 H LIG 1 -2.679 -3.097 -0.079 0.00 0.00 +0.167 HD ATOM 4 C LIG 1 -0.561 -3.341 0.103 0.00 0.00 +0.117 A ATOM 5 C LIG 1 0.438 -2.719 -0.625 0.00 0.00 +0.143 A ATOM 6 N LIG 1 -0.148 -1.884 -1.565 0.00 0.00 -0.226 NA ENDROOT BRANCH 1 9 ATOM 7 C LIG 1 -4.129 -0.778 -0.298 0.00 0.00 +0.227 C ATOM 8 N LIG 1 -3.260 -0.324 -1.273 0.00 0.00 -0.288 N ATOM 9 C LIG 1 -2.540 -1.258 -2.150 0.00 0.00 +0.144 C ATOM 10 C LIG 1 -1.970 -0.387 -3.282 0.00 0.00 +0.063 C ATOM 11 C LIG 1 -2.908 0.806 -3.316 0.00 0.00 +0.134 C ATOM 12 C LIG 1 -3.233 1.021 -1.837 0.00 0.00 +0.140 C ATOM 13 O LIG 1 -4.300 -1.987 -0.104 0.00 0.00 -0.275 OA BRANCH 11 14 ATOM 14 O LIG 1 -4.077 0.451 -4.053 0.00 0.00 -0.390 OA ATOM 15 H LIG 1 -4.718 1.179 -3.971 0.00 0.00 +0.210 HD ENDBRANCH 11 14 BRANCH 7 16 ATOM 16 C LIG 1 -4.888 0.272 0.536 0.00 0.00 +0.146 C BRANCH 16 20 ATOM 17 C LIG 1 -8.091 0.625 -1.241 0.00 0.00 +0.255 A ATOM 18 N LIG 1 -7.688 1.892 -1.119 0.00 0.00 -0.040 NA ATOM 19 O LIG 1 -6.486 1.825 -0.428 0.00 0.00 -0.355 OA ATOM 20 C LIG 1 -6.183 0.520 -0.171 0.00 0.00 +0.153 A ATOM 21 C LIG 1 -7.188 -0.281 -0.663 0.00 0.00 +0.115 A BRANCH 17 23 ATOM 22 C LIG 1 -10.013 1.411 -2.305 0.00 0.00 +0.279 C ATOM 23 O LIG 1 -9.241 0.297 -1.873 0.00 0.00 -0.478 OA ENDBRANCH 17 23 ENDBRANCH 16 20 BRANCH 16 24 ATOM 24 C LIG 1 -5.114 -0.206 1.997 0.00 0.00 +0.002 C ATOM 25 C LIG 1 -5.911 0.820 2.817 0.00 0.00 +0.008 C ATOM 26 C LIG 1 -3.777 -0.473 2.704 0.00 0.00 +0.008 C ENDBRANCH 16 24 ENDBRANCH 7 16 ENDBRANCH 1 9 BRANCH 5 27 ATOM 27 C LIG 1 1.885 -2.946 -0.432 0.00 0.00 +0.266 C ATOM 28 N LIG 1 2.808 -2.187 -1.166 0.00 0.00 -0.295 N ATOM 29 C LIG 1 2.447 -1.085 -2.045 0.00 0.00 +0.132 C ATOM 30 O LIG 1 2.266 -3.809 0.363 0.00 0.00 -0.268 OA BRANCH 28 31 ATOM 31 C LIG 1 4.212 -2.582 -1.134 0.00 0.00 +0.142 C BRANCH 31 32 ATOM 32 C LIG 1 5.079 -1.594 -0.386 0.00 0.00 -0.030 A ATOM 33 C LIG 1 4.912 -1.404 0.992 0.00 0.00 +0.006 A ATOM 34 C LIG 1 5.710 -0.490 1.687 0.00 0.00 +0.009 A ATOM 35 C LIG 1 6.698 0.259 1.026 0.00 0.00 -0.016 A ATOM 36 C LIG 1 6.864 0.056 -0.356 0.00 0.00 +0.009 A ATOM 37 C LIG 1 6.066 -0.858 -1.053 0.00 0.00 +0.006 A BRANCH 35 38 ATOM 38 C LIG 1 7.530 1.230 1.752 0.00 0.00 +0.000 A ATOM 39 C LIG 1 6.973 2.223 2.559 0.00 0.00 +0.119 A ATOM 40 N LIG 1 7.681 3.153 3.249 0.00 0.00 -0.260 NA ATOM 41 C LIG 1 9.028 3.111 3.142 0.00 0.00 +0.038 A ATOM 42 C LIG 1 9.812 4.134 3.908 0.00 0.00 +0.065 C ATOM 43 C LIG 1 9.685 2.159 2.370 0.00 0.00 +0.023 A ATOM 44 C LIG 1 8.927 1.216 1.673 0.00 0.00 +0.012 A ENDBRANCH 35 38 ENDBRANCH 31 32 ENDBRANCH 28 31 ENDBRANCH 5 27 TORSDOF 10