REMARK Name = BDB022641 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.803 -1.800 -1.726 0.00 0.00 +0.069 A ATOM 2 C LIG 1 1.718 -1.036 -1.269 0.00 0.00 +0.149 A ATOM 3 F LIG 1 1.954 -0.054 -0.381 0.00 0.00 -0.203 F ATOM 4 C LIG 1 0.408 -1.266 -1.704 0.00 0.00 +0.007 A ATOM 5 C LIG 1 0.195 -2.279 -2.650 0.00 0.00 +0.008 A ATOM 6 C LIG 1 1.264 -3.048 -3.116 0.00 0.00 +0.002 A ATOM 7 C LIG 1 2.563 -2.812 -2.654 0.00 0.00 +0.026 A ENDROOT BRANCH 1 9 ATOM 8 C LIG 1 5.279 -2.103 -1.462 0.00 0.00 +0.220 C ATOM 9 N LIG 1 4.075 -1.477 -1.205 0.00 0.00 -0.283 N ATOM 10 H LIG 1 4.074 -0.706 -0.546 0.00 0.00 +0.155 HD ATOM 11 O LIG 1 5.442 -3.075 -2.193 0.00 0.00 -0.275 OA BRANCH 8 15 ATOM 12 C LIG 1 8.231 0.070 0.895 0.00 0.00 +0.073 C ATOM 13 C LIG 1 7.963 0.561 -0.540 0.00 0.00 +0.023 C ATOM 14 C LIG 1 6.697 -0.030 -1.164 0.00 0.00 +0.014 C ATOM 15 C LIG 1 6.473 -1.482 -0.733 0.00 0.00 +0.075 C ATOM 16 C LIG 1 6.351 -1.621 0.794 0.00 0.00 +0.014 C ATOM 17 C LIG 1 6.954 -0.443 1.562 0.00 0.00 +0.023 C BRANCH 12 19 ATOM 18 C LIG 1 10.176 1.416 1.597 0.00 0.00 +0.237 C ATOM 19 N LIG 1 8.840 1.120 1.694 0.00 0.00 -0.309 N ATOM 20 H LIG 1 8.246 1.706 2.263 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 10.983 0.775 0.937 0.00 0.00 -0.271 OA BRANCH 18 23 ATOM 22 C LIG 1 9.898 3.658 2.685 0.00 0.00 +0.013 C ATOM 23 C LIG 1 10.632 2.571 2.412 0.00 0.00 +0.059 C ENDBRANCH 18 23 ENDBRANCH 12 19 ENDBRANCH 8 15 ENDBRANCH 1 9 BRANCH 4 24 ATOM 24 C LIG 1 -0.725 -0.414 -1.198 0.00 0.00 +0.142 C BRANCH 24 25 ATOM 25 N LIG 1 -1.827 -1.244 -0.767 0.00 0.00 -0.309 N ATOM 26 H LIG 1 -1.571 -2.103 -0.280 0.00 0.00 +0.149 HD BRANCH 25 27 ATOM 27 C LIG 1 -3.016 -0.699 -0.323 0.00 0.00 +0.221 A ATOM 28 N LIG 1 -3.834 -1.501 0.482 0.00 0.00 -0.183 N ATOM 29 C LIG 1 -5.025 -1.040 0.956 0.00 0.00 +0.166 A ATOM 30 C LIG 1 -5.558 -2.077 1.697 0.00 0.00 +0.019 A ATOM 31 C LIG 1 -4.576 -3.103 1.607 0.00 0.00 +0.141 A ATOM 32 N LIG 1 -5.428 0.218 0.649 0.00 0.00 -0.195 NA ATOM 33 C LIG 1 -4.631 0.940 -0.096 0.00 0.00 +0.220 A ATOM 34 N LIG 1 -3.513 -2.755 0.873 0.00 0.00 -0.170 NA ATOM 35 N LIG 1 -3.421 0.506 -0.601 0.00 0.00 -0.181 NA BRANCH 30 36 ATOM 36 C LIG 1 -6.869 -2.100 2.422 0.00 0.00 +0.018 C ATOM 37 C LIG 1 -6.687 -2.345 3.921 0.00 0.00 +0.012 C ATOM 38 C LIG 1 -7.823 -3.135 1.821 0.00 0.00 +0.012 C ENDBRANCH 30 36 BRANCH 33 39 ATOM 39 N LIG 1 -4.954 2.220 -0.445 0.00 0.00 -0.310 N ATOM 40 H LIG 1 -4.378 2.563 -1.204 0.00 0.00 +0.149 HD BRANCH 39 41 ATOM 41 C LIG 1 -6.303 2.758 -0.357 0.00 0.00 +0.077 C ATOM 42 C LIG 1 -6.247 4.291 -0.353 0.00 0.00 +0.050 C ATOM 43 C LIG 1 -6.521 4.844 -1.742 0.00 0.00 +0.161 C ATOM 44 O LIG 1 -7.809 4.476 -2.235 0.00 0.00 -0.380 OA ATOM 45 C LIG 1 -8.281 3.194 -1.819 0.00 0.00 +0.161 C ATOM 46 C LIG 1 -7.157 2.221 -1.511 0.00 0.00 +0.050 C ENDBRANCH 39 41 ENDBRANCH 33 39 ENDBRANCH 25 27 ENDBRANCH 24 25 ENDBRANCH 4 24 TORSDOF 10