REMARK Name = BDB010185 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.501 0.622 -0.680 0.00 0.00 +0.202 A ATOM 2 N LIG 1 0.231 0.496 -0.147 0.00 0.00 -0.303 N ATOM 3 C LIG 1 -0.435 -0.462 -0.883 0.00 0.00 +0.130 A ATOM 4 C LIG 1 0.472 -0.805 -1.872 0.00 0.00 +0.185 A ATOM 5 N LIG 1 0.250 -1.732 -2.818 0.00 0.00 -0.200 NA ATOM 6 C LIG 1 -0.953 -2.316 -2.669 0.00 0.00 +0.242 A ATOM 7 N LIG 1 -1.899 -2.048 -1.747 0.00 0.00 -0.205 NA ATOM 8 C LIG 1 -1.679 -1.083 -0.834 0.00 0.00 +0.149 A ATOM 9 N LIG 1 1.622 -0.087 -1.779 0.00 0.00 -0.194 NA ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 3.184 0.874 1.044 0.00 0.00 +0.106 C ATOM 11 N LIG 1 2.451 1.433 -0.129 0.00 0.00 -0.294 N ATOM 12 C LIG 1 3.298 2.109 -1.127 0.00 0.00 +0.108 C ATOM 13 C LIG 1 4.082 3.240 -0.474 0.00 0.00 +0.019 C ATOM 14 C LIG 1 4.953 2.725 0.662 0.00 0.00 +0.004 C ATOM 15 C LIG 1 4.129 1.924 1.665 0.00 0.00 +0.027 C BRANCH 10 19 ATOM 16 C LIG 1 4.883 -3.097 0.420 0.00 0.00 +0.120 A ATOM 17 C LIG 1 3.751 -2.908 1.209 0.00 0.00 +0.046 A ATOM 18 C LIG 1 3.220 -1.629 1.399 0.00 0.00 +0.009 A ATOM 19 C LIG 1 3.815 -0.498 0.809 0.00 0.00 -0.027 A ATOM 20 C LIG 1 4.953 -0.705 0.020 0.00 0.00 +0.009 A ATOM 21 C LIG 1 5.483 -1.989 -0.173 0.00 0.00 +0.046 A BRANCH 16 23 ATOM 22 C LIG 1 6.395 -4.645 -0.557 0.00 0.00 +0.277 C ATOM 23 O LIG 1 5.298 -4.394 0.312 0.00 0.00 -0.495 OA ENDBRANCH 16 23 ENDBRANCH 10 19 ENDBRANCH 1 11 BRANCH 6 24 ATOM 24 C LIG 1 -1.252 -3.386 -3.685 0.00 0.00 +0.375 C ATOM 25 O LIG 1 -2.283 -4.031 -3.767 0.00 0.00 -0.242 OA BRANCH 24 26 ATOM 26 O LIG 1 -0.202 -3.551 -4.539 0.00 0.00 -0.475 OA ATOM 27 H LIG 1 0.528 -2.933 -4.296 0.00 0.00 +0.296 HD ENDBRANCH 24 26 ENDBRANCH 6 24 BRANCH 8 28 ATOM 28 N LIG 1 -2.656 -0.754 0.099 0.00 0.00 -0.324 N ATOM 29 H LIG 1 -2.716 0.249 0.228 0.00 0.00 +0.148 HD BRANCH 28 30 ATOM 30 C LIG 1 -3.982 -1.367 -0.056 0.00 0.00 +0.072 C ATOM 31 C LIG 1 -4.780 -0.618 -1.128 0.00 0.00 +0.028 C BRANCH 30 32 ATOM 32 C LIG 1 -4.725 -1.260 1.290 0.00 0.00 +0.009 C ATOM 33 C LIG 1 -4.128 -2.079 2.471 0.00 0.00 +0.005 C ATOM 34 C LIG 1 -5.132 -3.197 2.135 0.00 0.00 +0.001 C ATOM 35 C LIG 1 -6.006 -2.127 1.457 0.00 0.00 +0.005 C ENDBRANCH 30 32 ENDBRANCH 28 30 ENDBRANCH 8 28 BRANCH 2 36 ATOM 36 C LIG 1 -0.291 1.245 0.987 0.00 0.00 +0.160 C BRANCH 36 37 ATOM 37 C LIG 1 -1.306 2.301 0.602 0.00 0.00 -0.028 A ATOM 38 C LIG 1 -2.418 2.522 1.431 0.00 0.00 +0.006 A ATOM 39 C LIG 1 -3.367 3.495 1.109 0.00 0.00 +0.013 A ATOM 40 C LIG 1 -3.213 4.289 -0.035 0.00 0.00 +0.055 A ATOM 41 C LIG 1 -2.091 4.087 -0.850 0.00 0.00 +0.013 A ATOM 42 C LIG 1 -1.143 3.112 -0.530 0.00 0.00 +0.006 A BRANCH 40 43 ATOM 43 C LIG 1 -4.242 5.331 -0.405 0.00 0.00 +0.417 C ATOM 44 F LIG 1 -5.051 4.920 -1.419 0.00 0.00 -0.166 F ATOM 45 F LIG 1 -5.070 5.662 0.624 0.00 0.00 -0.166 F ATOM 46 F LIG 1 -3.680 6.500 -0.822 0.00 0.00 -0.166 F ENDBRANCH 40 43 ENDBRANCH 36 37 ENDBRANCH 2 36 TORSDOF 11