REMARK Name = BDB022634 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.209 0.364 0.784 0.00 0.00 -0.309 N ATOM 2 H LIG 1 0.175 1.027 0.110 0.00 0.00 +0.149 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 -1.503 -0.021 0.496 0.00 0.00 +0.221 A ATOM 4 N LIG 1 -2.197 0.711 -0.474 0.00 0.00 -0.183 N ATOM 5 C LIG 1 -3.478 0.392 -0.813 0.00 0.00 +0.166 A ATOM 6 C LIG 1 -3.843 1.296 -1.791 0.00 0.00 +0.019 A ATOM 7 C LIG 1 -2.683 2.103 -1.962 0.00 0.00 +0.141 A ATOM 8 N LIG 1 -4.096 -0.646 -0.199 0.00 0.00 -0.195 NA ATOM 9 C LIG 1 -3.415 -1.310 0.699 0.00 0.00 +0.220 A ATOM 10 N LIG 1 -1.669 1.746 -1.166 0.00 0.00 -0.170 NA ATOM 11 N LIG 1 -2.115 -1.019 1.066 0.00 0.00 -0.181 NA BRANCH 6 12 ATOM 12 C LIG 1 -5.158 1.387 -2.502 0.00 0.00 +0.018 C ATOM 13 C LIG 1 -5.845 2.730 -2.248 0.00 0.00 +0.012 C ATOM 14 C LIG 1 -5.006 1.138 -4.004 0.00 0.00 +0.012 C ENDBRANCH 6 12 BRANCH 9 15 ATOM 15 N LIG 1 -3.953 -2.371 1.370 0.00 0.00 -0.310 N ATOM 16 H LIG 1 -3.385 -2.644 2.164 0.00 0.00 +0.149 HD BRANCH 15 17 ATOM 17 C LIG 1 -5.367 -2.695 1.470 0.00 0.00 +0.077 C ATOM 18 C LIG 1 -5.945 -3.164 0.130 0.00 0.00 +0.050 C ATOM 19 C LIG 1 -7.396 -2.734 -0.025 0.00 0.00 +0.161 C ATOM 20 O LIG 1 -8.072 -2.885 1.220 0.00 0.00 -0.380 OA ATOM 21 C LIG 1 -7.646 -1.938 2.200 0.00 0.00 +0.161 C ATOM 22 C LIG 1 -6.173 -1.555 2.085 0.00 0.00 +0.050 C ENDBRANCH 15 17 ENDBRANCH 9 15 ENDBRANCH 1 3 BRANCH 1 23 ATOM 23 C LIG 1 0.743 -0.557 1.356 0.00 0.00 +0.140 C BRANCH 23 26 ATOM 24 C LIG 1 4.322 0.763 1.070 0.00 0.00 +0.036 A ATOM 25 C LIG 1 3.137 0.068 0.807 0.00 0.00 +0.028 A ATOM 26 C LIG 1 2.024 0.179 1.662 0.00 0.00 -0.026 A ATOM 27 C LIG 1 2.108 1.014 2.782 0.00 0.00 +0.043 A ATOM 28 C LIG 1 3.285 1.702 3.040 0.00 0.00 +0.125 A ATOM 29 F LIG 1 3.362 2.497 4.115 0.00 0.00 -0.205 F ATOM 30 C LIG 1 4.387 1.584 2.200 0.00 0.00 +0.061 A BRANCH 24 32 ATOM 31 C LIG 1 5.674 -0.048 -0.893 0.00 0.00 +0.238 C ATOM 32 N LIG 1 5.473 0.696 0.261 0.00 0.00 -0.284 N ATOM 33 H LIG 1 6.264 1.263 0.552 0.00 0.00 +0.155 HD ATOM 34 O LIG 1 4.839 -0.797 -1.403 0.00 0.00 -0.273 OA BRANCH 31 37 ATOM 35 C LIG 1 8.951 0.281 0.304 0.00 0.00 +0.239 C ATOM 36 N LIG 1 8.107 0.802 -0.644 0.00 0.00 -0.286 N ATOM 37 C LIG 1 7.106 0.145 -1.502 0.00 0.00 +0.164 C ATOM 38 C LIG 1 7.285 1.333 -2.465 0.00 0.00 +0.051 C ATOM 39 C LIG 1 8.502 1.776 -1.656 0.00 0.00 +0.111 C ATOM 40 O LIG 1 9.979 0.853 0.653 0.00 0.00 -0.271 OA BRANCH 35 42 ATOM 41 C LIG 1 9.270 -1.582 1.867 0.00 0.00 +0.013 C ATOM 42 C LIG 1 8.526 -1.008 0.913 0.00 0.00 +0.060 C ENDBRANCH 35 42 ENDBRANCH 31 37 ENDBRANCH 24 32 ENDBRANCH 23 26 ENDBRANCH 1 23 TORSDOF 9