REMARK Name = BDB038337 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.588 -2.251 0.132 0.00 0.00 +0.121 A ATOM 2 N LIG 1 -2.250 -2.127 0.202 0.00 0.00 -0.217 NA ATOM 3 C LIG 1 -1.693 -0.902 0.048 0.00 0.00 +0.131 A ATOM 4 C LIG 1 -2.469 0.232 -0.154 0.00 0.00 +0.052 A ATOM 5 C LIG 1 -3.861 0.112 -0.211 0.00 0.00 -0.011 A ATOM 6 C LIG 1 -4.418 -1.158 -0.048 0.00 0.00 +0.052 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 -0.289 -0.843 0.089 0.00 0.00 -0.248 N ATOM 8 C LIG 1 0.524 0.239 -0.211 0.00 0.00 +0.253 C ATOM 9 O LIG 1 0.243 1.362 -0.587 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 1.910 -0.217 -0.029 0.00 0.00 +0.043 A ATOM 11 C LIG 1 3.084 0.490 -0.205 0.00 0.00 +0.018 A ATOM 12 C LIG 1 4.297 -0.176 0.028 0.00 0.00 -0.032 A ATOM 13 C LIG 1 4.280 -1.534 0.430 0.00 0.00 +0.017 A ATOM 14 C LIG 1 3.074 -2.243 0.600 0.00 0.00 +0.061 A ATOM 15 C LIG 1 1.889 -1.553 0.360 0.00 0.00 -0.006 A ATOM 16 C LIG 1 0.472 -2.029 0.444 0.00 0.00 +0.151 C BRANCH 14 17 ATOM 17 C LIG 1 3.059 -3.683 1.038 0.00 0.00 +0.418 C ATOM 18 F LIG 1 4.297 -4.243 1.113 0.00 0.00 -0.166 F ATOM 19 F LIG 1 2.496 -3.842 2.266 0.00 0.00 -0.166 F ATOM 20 F LIG 1 2.341 -4.473 0.192 0.00 0.00 -0.166 F ENDBRANCH 14 17 BRANCH 12 21 ATOM 21 C LIG 1 5.614 0.548 -0.177 0.00 0.00 +0.119 C BRANCH 21 22 ATOM 22 N LIG 1 5.719 1.769 0.621 0.00 0.00 -0.298 NA ATOM 23 C LIG 1 5.839 1.506 2.065 0.00 0.00 +0.091 C ATOM 24 C LIG 1 6.502 2.769 2.568 0.00 0.00 -0.015 C ATOM 25 C LIG 1 7.300 2.750 3.854 0.00 0.00 +0.009 C ATOM 26 C LIG 1 5.986 3.471 3.806 0.00 0.00 +0.009 C ATOM 27 C LIG 1 6.978 3.573 1.393 0.00 0.00 +0.023 C ATOM 28 C LIG 1 6.895 2.567 0.254 0.00 0.00 +0.085 C ENDBRANCH 21 22 ENDBRANCH 12 21 ENDBRANCH 3 7 BRANCH 5 29 ATOM 29 C LIG 1 -4.716 1.286 -0.454 0.00 0.00 -0.007 A ATOM 30 C LIG 1 -5.500 1.426 -1.625 0.00 0.00 +0.027 A ATOM 31 C LIG 1 -6.339 2.542 -1.775 0.00 0.00 +0.012 A ATOM 32 C LIG 1 -6.391 3.530 -0.792 0.00 0.00 +0.001 A ATOM 33 C LIG 1 -5.613 3.409 0.353 0.00 0.00 +0.001 A ATOM 34 C LIG 1 -4.785 2.297 0.522 0.00 0.00 +0.009 A BRANCH 30 35 ATOM 35 C LIG 1 -5.482 0.428 -2.693 0.00 0.00 +0.164 A ATOM 36 N LIG 1 -4.441 0.179 -3.551 0.00 0.00 -0.317 N ATOM 37 C LIG 1 -3.178 0.861 -3.654 0.00 0.00 +0.152 C ATOM 38 C LIG 1 -4.839 -0.851 -4.348 0.00 0.00 +0.225 A ATOM 39 N LIG 1 -6.059 -1.207 -4.028 0.00 0.00 -0.138 NA ATOM 40 N LIG 1 -6.469 -0.396 -2.997 0.00 0.00 -0.129 NA ENDBRANCH 30 35 ENDBRANCH 5 29 BRANCH 1 41 ATOM 41 N LIG 1 -4.078 -3.549 0.273 0.00 0.00 -0.329 N ATOM 42 H LIG 1 -3.248 -4.137 0.326 0.00 0.00 +0.147 HD BRANCH 41 44 ATOM 43 C LIG 1 -5.248 -5.469 -0.654 0.00 0.00 +0.024 C ATOM 44 C LIG 1 -5.000 -3.974 -0.779 0.00 0.00 +0.099 C ENDBRANCH 41 44 ENDBRANCH 1 41 TORSDOF 8