REMARK Name = BDB036149 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.766 1.582 -0.561 0.00 0.00 -0.311 N ATOM 2 C LIG 1 -1.301 1.137 0.744 0.00 0.00 +0.115 C ATOM 3 C LIG 1 0.131 1.160 0.164 0.00 0.00 +0.004 C ATOM 4 C LIG 1 1.203 1.744 1.091 0.00 0.00 +0.025 C ATOM 5 C LIG 1 2.074 0.618 1.642 0.00 0.00 +0.085 C ATOM 6 N LIG 1 2.841 -0.026 0.564 0.00 0.00 -0.302 NA ATOM 7 C LIG 1 2.074 -0.191 -0.681 0.00 0.00 +0.085 C ATOM 8 C LIG 1 0.560 -0.173 -0.473 0.00 0.00 +0.025 C ATOM 9 C LIG 1 -0.474 2.199 -0.805 0.00 0.00 +0.115 C ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 -4.060 1.894 -1.326 0.00 0.00 +0.186 A ATOM 11 C LIG 1 -2.952 2.364 -0.627 0.00 0.00 +0.167 A ATOM 12 N LIG 1 -2.959 3.574 -0.020 0.00 0.00 -0.217 NA ATOM 13 C LIG 1 -4.083 4.300 -0.121 0.00 0.00 +0.223 A ATOM 14 N LIG 1 -5.190 3.957 -0.792 0.00 0.00 -0.240 NA ATOM 15 C LIG 1 -5.142 2.751 -1.388 0.00 0.00 +0.162 A BRANCH 10 16 ATOM 16 O LIG 1 -4.152 0.725 -2.034 0.00 0.00 -0.450 OA BRANCH 16 18 ATOM 17 C LIG 1 -4.324 -0.921 -0.210 0.00 0.00 +0.082 A ATOM 18 C LIG 1 -3.792 -0.450 -1.418 0.00 0.00 +0.141 A ATOM 19 C LIG 1 -2.883 -1.247 -2.124 0.00 0.00 +0.050 A ATOM 20 C LIG 1 -2.462 -2.469 -1.597 0.00 0.00 +0.042 A ATOM 21 C LIG 1 -2.959 -2.894 -0.369 0.00 0.00 +0.124 A ATOM 22 F LIG 1 -2.542 -4.061 0.139 0.00 0.00 -0.205 F ATOM 23 C LIG 1 -3.885 -2.135 0.332 0.00 0.00 +0.055 A BRANCH 17 25 ATOM 24 N LIG 1 -6.654 -0.156 0.178 0.00 0.00 -0.295 N ATOM 25 C LIG 1 -5.308 -0.159 0.573 0.00 0.00 +0.250 C ATOM 26 O LIG 1 -4.876 0.431 1.561 0.00 0.00 -0.270 OA BRANCH 24 27 ATOM 27 C LIG 1 -7.578 0.639 1.016 0.00 0.00 +0.070 C ATOM 28 C LIG 1 -8.089 -0.182 2.204 0.00 0.00 +0.028 C ATOM 29 C LIG 1 -8.743 1.259 0.245 0.00 0.00 +0.028 C ENDBRANCH 24 27 BRANCH 24 31 ATOM 30 C LIG 1 -7.379 -0.647 -2.170 0.00 0.00 +0.024 C ATOM 31 C LIG 1 -7.213 -1.156 -0.747 0.00 0.00 +0.105 C ENDBRANCH 24 31 ENDBRANCH 17 25 ENDBRANCH 16 18 ENDBRANCH 10 16 ENDBRANCH 1 11 BRANCH 6 32 ATOM 32 C LIG 1 3.500 -1.252 1.023 0.00 0.00 +0.088 C BRANCH 32 33 ATOM 33 C LIG 1 5.010 -1.340 0.699 0.00 0.00 +0.006 C ATOM 34 C LIG 1 5.887 -0.264 1.400 0.00 0.00 -0.006 C ATOM 35 C LIG 1 7.350 -0.768 1.367 0.00 0.00 +0.015 C ATOM 36 C LIG 1 7.800 -1.026 -0.092 0.00 0.00 +0.018 C ATOM 37 C LIG 1 6.655 -0.579 -1.065 0.00 0.00 -0.001 C ATOM 38 C LIG 1 6.283 0.898 -0.805 0.00 0.00 +0.004 C ATOM 39 C LIG 1 8.225 -2.479 -0.328 0.00 0.00 +0.131 C ATOM 40 C LIG 1 9.216 -2.351 -1.446 0.00 0.00 +0.308 C ATOM 41 O LIG 1 9.576 -3.253 -2.183 0.00 0.00 -0.251 OA ATOM 42 O LIG 1 9.693 -1.074 -1.496 0.00 0.00 -0.464 OA ATOM 43 C LIG 1 9.130 -0.338 -0.409 0.00 0.00 +0.239 C ATOM 44 C LIG 1 5.863 1.084 0.657 0.00 0.00 +0.004 C ATOM 45 C LIG 1 5.359 -1.383 -0.802 0.00 0.00 +0.009 C ENDBRANCH 32 33 ENDBRANCH 6 32 TORSDOF 8