REMARK Name = BDB038407 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.323 0.467 -0.587 0.00 0.00 +0.129 A ATOM 2 N LIG 1 -0.818 0.404 -1.834 0.00 0.00 -0.236 NA ATOM 3 C LIG 1 -2.146 0.547 -2.059 0.00 0.00 +0.047 A ATOM 4 C LIG 1 -3.028 0.732 -1.000 0.00 0.00 +0.032 A ATOM 5 C LIG 1 -2.551 0.764 0.312 0.00 0.00 -0.012 A ATOM 6 C LIG 1 -1.168 0.643 0.505 0.00 0.00 +0.052 A ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 5.690 -0.072 -0.591 0.00 0.00 -0.032 A ATOM 8 C LIG 1 5.540 0.088 0.809 0.00 0.00 +0.017 A ATOM 9 C LIG 1 4.276 0.262 1.405 0.00 0.00 +0.061 A ATOM 10 C LIG 1 3.169 0.270 0.561 0.00 0.00 -0.006 A ATOM 11 C LIG 1 1.720 0.433 0.887 0.00 0.00 +0.151 C ATOM 12 N LIG 1 1.072 0.344 -0.406 0.00 0.00 -0.248 N ATOM 13 C LIG 1 1.992 0.153 -1.439 0.00 0.00 +0.253 C ATOM 14 O LIG 1 1.857 0.027 -2.641 0.00 0.00 -0.270 OA ATOM 15 C LIG 1 3.320 0.109 -0.811 0.00 0.00 +0.043 A ATOM 16 C LIG 1 4.553 -0.062 -1.412 0.00 0.00 +0.018 A BRANCH 9 17 ATOM 17 C LIG 1 4.116 0.433 2.891 0.00 0.00 +0.418 C ATOM 18 F LIG 1 3.317 -0.529 3.432 0.00 0.00 -0.166 F ATOM 19 F LIG 1 5.284 0.389 3.584 0.00 0.00 -0.166 F ATOM 20 F LIG 1 3.527 1.619 3.210 0.00 0.00 -0.166 F ENDBRANCH 9 17 BRANCH 7 21 ATOM 21 C LIG 1 7.063 -0.269 -1.194 0.00 0.00 +0.116 C BRANCH 21 23 ATOM 22 C LIG 1 6.962 -2.607 -1.850 0.00 0.00 +0.101 C ATOM 23 N LIG 1 7.597 -1.615 -0.994 0.00 0.00 -0.315 NA ATOM 24 H LIG 1 7.495 -1.888 -0.019 0.00 0.00 +0.122 HD ENDBRANCH 21 23 ENDBRANCH 7 21 ENDBRANCH 1 12 BRANCH 5 25 ATOM 25 C LIG 1 -3.468 0.921 1.461 0.00 0.00 -0.007 A ATOM 26 C LIG 1 -4.563 0.055 1.704 0.00 0.00 +0.028 A ATOM 27 C LIG 1 -5.421 0.298 2.794 0.00 0.00 +0.031 A ATOM 28 C LIG 1 -5.196 1.369 3.662 0.00 0.00 +0.052 A ATOM 29 C LIG 1 -4.112 2.216 3.439 0.00 0.00 +0.019 A ATOM 30 C LIG 1 -3.263 1.996 2.350 0.00 0.00 +0.010 A BRANCH 26 31 ATOM 31 C LIG 1 -4.888 -1.083 0.844 0.00 0.00 +0.164 A ATOM 32 N LIG 1 -4.131 -2.210 0.639 0.00 0.00 -0.317 N ATOM 33 C LIG 1 -2.880 -2.576 1.245 0.00 0.00 +0.152 C ATOM 34 C LIG 1 -4.822 -2.979 -0.248 0.00 0.00 +0.225 A ATOM 35 N LIG 1 -5.951 -2.389 -0.555 0.00 0.00 -0.138 NA ATOM 36 N LIG 1 -6.001 -1.206 0.142 0.00 0.00 -0.129 NA ENDBRANCH 26 31 BRANCH 28 37 ATOM 37 C LIG 1 -6.073 1.595 4.773 0.00 0.00 +0.099 C ATOM 38 N LIG 1 -6.768 1.778 5.684 0.00 0.00 -0.191 NA ENDBRANCH 28 37 ENDBRANCH 5 25 BRANCH 3 39 ATOM 39 C LIG 1 -2.656 0.480 -3.479 0.00 0.00 +0.038 C ATOM 40 C LIG 1 -3.093 1.748 -4.177 0.00 0.00 +0.010 C ATOM 41 C LIG 1 -1.836 1.056 -4.610 0.00 0.00 +0.010 C ENDBRANCH 3 39 TORSDOF 8