REMARK Name = BDB042139 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.822 2.252 1.141 0.00 0.00 +0.119 C ENDROOT BRANCH 1 8 ATOM 2 N LIG 1 5.747 -0.645 -0.981 0.00 0.00 -0.282 N ATOM 3 C LIG 1 4.619 -0.909 -1.758 0.00 0.00 +0.251 C ATOM 4 O LIG 1 4.539 -1.635 -2.728 0.00 0.00 -0.270 OA ATOM 5 C LIG 1 3.508 -0.155 -1.176 0.00 0.00 +0.077 A ATOM 6 C LIG 1 3.960 0.444 -0.003 0.00 0.00 -0.015 A ATOM 7 C LIG 1 3.108 1.220 0.768 0.00 0.00 +0.011 A ATOM 8 C LIG 1 1.779 1.393 0.340 0.00 0.00 -0.030 A ATOM 9 C LIG 1 1.345 0.777 -0.860 0.00 0.00 +0.044 A ATOM 10 C LIG 1 2.214 -0.004 -1.617 0.00 0.00 +0.136 A ATOM 11 F LIG 1 1.780 -0.583 -2.743 0.00 0.00 -0.205 F ATOM 12 C LIG 1 5.386 0.078 0.237 0.00 0.00 +0.144 C BRANCH 2 19 ATOM 13 O LIG 1 9.879 1.333 -2.194 0.00 0.00 -0.275 OA ATOM 14 C LIG 1 9.073 0.453 -1.910 0.00 0.00 +0.219 C ATOM 15 N LIG 1 9.017 -0.067 -0.642 0.00 0.00 -0.255 N ATOM 16 H LIG 1 9.678 0.318 0.018 0.00 0.00 +0.158 HD ATOM 17 C LIG 1 8.069 -0.917 -0.122 0.00 0.00 +0.240 C ATOM 18 O LIG 1 8.030 -1.128 1.090 0.00 0.00 -0.273 OA ATOM 19 C LIG 1 6.986 -1.426 -1.090 0.00 0.00 +0.163 C ATOM 20 C LIG 1 7.584 -1.457 -2.502 0.00 0.00 +0.041 C ATOM 21 C LIG 1 8.066 -0.073 -2.904 0.00 0.00 +0.098 C ENDBRANCH 2 19 ENDBRANCH 1 8 BRANCH 1 22 ATOM 22 N LIG 1 -0.434 1.569 1.441 0.00 0.00 -0.298 NA ATOM 23 C LIG 1 -1.437 2.465 2.018 0.00 0.00 +0.090 C ATOM 24 C LIG 1 -2.480 1.537 2.650 0.00 0.00 +0.023 C ATOM 25 C LIG 1 -1.747 0.197 2.845 0.00 0.00 +0.023 C ATOM 26 C LIG 1 -2.502 -0.802 1.960 0.00 0.00 +0.090 C ATOM 27 N LIG 1 -3.232 0.034 1.020 0.00 0.00 -0.291 NA ATOM 28 C LIG 1 -3.668 1.212 1.743 0.00 0.00 +0.090 C ATOM 29 C LIG 1 -0.309 0.476 2.404 0.00 0.00 +0.090 C BRANCH 27 30 ATOM 30 C LIG 1 -4.148 -0.642 0.091 0.00 0.00 +0.117 C BRANCH 30 31 ATOM 31 C LIG 1 -5.130 -1.657 0.692 0.00 0.00 -0.026 A ATOM 32 C LIG 1 -5.171 -2.961 0.160 0.00 0.00 +0.005 A ATOM 33 C LIG 1 -6.057 -3.919 0.654 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -6.923 -3.594 1.693 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -6.906 -2.310 2.230 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -6.022 -1.350 1.733 0.00 0.00 +0.005 A ENDBRANCH 30 31 BRANCH 30 37 ATOM 37 C LIG 1 -4.738 0.324 -0.948 0.00 0.00 -0.026 A ATOM 38 C LIG 1 -3.858 0.975 -1.834 0.00 0.00 +0.005 A ATOM 39 C LIG 1 -4.330 1.871 -2.796 0.00 0.00 +0.000 A ATOM 40 C LIG 1 -5.691 2.138 -2.887 0.00 0.00 +0.000 A ATOM 41 C LIG 1 -6.577 1.509 -2.018 0.00 0.00 +0.000 A ATOM 42 C LIG 1 -6.106 0.611 -1.056 0.00 0.00 +0.005 A ENDBRANCH 30 37 ENDBRANCH 27 30 ENDBRANCH 1 22 TORSDOF 6