REMARK Name = BDB035410 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.895 -1.211 0.006 0.00 0.00 -0.027 A ATOM 2 C LIG 1 -1.503 -1.083 0.145 0.00 0.00 +0.048 A ATOM 3 C LIG 1 -0.915 0.155 0.387 0.00 0.00 +0.130 A ATOM 4 N LIG 1 -1.653 1.284 0.475 0.00 0.00 -0.217 NA ATOM 5 C LIG 1 -2.987 1.198 0.344 0.00 0.00 +0.121 A ATOM 6 C LIG 1 -3.624 -0.016 0.130 0.00 0.00 +0.048 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 0.474 0.298 0.557 0.00 0.00 -0.248 N ATOM 8 C LIG 1 1.435 -0.702 0.595 0.00 0.00 +0.253 C ATOM 9 O LIG 1 1.329 -1.911 0.508 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 2.727 -0.031 0.796 0.00 0.00 +0.043 A ATOM 11 C LIG 1 3.988 -0.590 0.887 0.00 0.00 +0.018 A ATOM 12 C LIG 1 5.077 0.271 1.087 0.00 0.00 -0.032 A ATOM 13 C LIG 1 4.857 1.667 1.173 0.00 0.00 +0.017 A ATOM 14 C LIG 1 3.566 2.222 1.077 0.00 0.00 +0.061 A ATOM 15 C LIG 1 2.505 1.341 0.888 0.00 0.00 -0.006 A ATOM 16 C LIG 1 1.042 1.622 0.751 0.00 0.00 +0.151 C BRANCH 14 17 ATOM 17 C LIG 1 3.333 3.707 1.172 0.00 0.00 +0.418 C ATOM 18 F LIG 1 2.515 4.035 2.208 0.00 0.00 -0.166 F ATOM 19 F LIG 1 2.740 4.208 0.054 0.00 0.00 -0.166 F ATOM 20 F LIG 1 4.473 4.428 1.349 0.00 0.00 -0.166 F ENDBRANCH 14 17 BRANCH 12 21 ATOM 21 C LIG 1 6.480 -0.292 1.170 0.00 0.00 +0.116 C BRANCH 21 22 ATOM 22 N LIG 1 6.981 -0.599 -0.169 0.00 0.00 -0.307 NA ATOM 23 H LIG 1 6.785 0.192 -0.782 0.00 0.00 +0.123 HD BRANCH 22 24 ATOM 24 C LIG 1 8.394 -1.031 -0.164 0.00 0.00 +0.017 C ATOM 25 C LIG 1 9.334 0.203 -0.082 0.00 0.00 +0.022 C ATOM 26 C LIG 1 9.319 0.286 -1.621 0.00 0.00 +0.004 C ATOM 27 C LIG 1 8.830 -1.175 -1.652 0.00 0.00 +0.022 C ATOM 28 C LIG 1 8.695 -2.238 0.701 0.00 0.00 +0.027 C ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 12 21 ENDBRANCH 3 7 BRANCH 1 29 ATOM 29 C LIG 1 -3.638 -2.615 -0.251 0.00 0.00 +0.056 C ATOM 30 C LIG 1 -2.841 -3.824 -0.861 0.00 0.00 +0.022 C ATOM 31 C LIG 1 -3.283 -3.340 -2.262 0.00 0.00 -0.012 C ATOM 32 C LIG 1 -3.574 -4.414 -3.289 0.00 0.00 +0.007 C ATOM 33 C LIG 1 -4.506 -2.697 -1.566 0.00 0.00 +0.022 C BRANCH 29 36 ATOM 34 C LIG 1 -2.565 -3.458 2.663 0.00 0.00 +0.151 C ATOM 35 N LIG 1 -3.943 -3.380 2.263 0.00 0.00 -0.320 N ATOM 36 C LIG 1 -4.448 -3.029 1.041 0.00 0.00 +0.144 A ATOM 37 N LIG 1 -5.763 -3.056 1.101 0.00 0.00 -0.134 NA ATOM 38 N LIG 1 -6.123 -3.443 2.370 0.00 0.00 -0.138 NA ATOM 39 C LIG 1 -5.020 -3.629 3.056 0.00 0.00 +0.224 A ENDBRANCH 29 36 ENDBRANCH 1 29 BRANCH 5 40 ATOM 40 N LIG 1 -3.672 2.398 0.491 0.00 0.00 -0.326 N ATOM 41 H LIG 1 -2.948 3.108 0.579 0.00 0.00 +0.148 HD BRANCH 40 42 ATOM 42 C LIG 1 -4.711 2.718 -0.493 0.00 0.00 +0.072 C ATOM 43 C LIG 1 -4.499 4.161 -0.997 0.00 0.00 +0.022 C ATOM 44 C LIG 1 -5.795 4.768 -1.518 0.00 0.00 +0.002 C ATOM 45 C LIG 1 -6.851 4.870 -0.417 0.00 0.00 +0.000 C ATOM 46 C LIG 1 -6.688 3.818 0.681 0.00 0.00 +0.002 C ATOM 47 C LIG 1 -6.103 2.518 0.140 0.00 0.00 +0.022 C ENDBRANCH 40 42 ENDBRANCH 5 40 TORSDOF 9