REMARK Name = BDB030830 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.124 -0.496 -0.881 0.00 0.00 +0.033 A ATOM 2 C LIG 1 -1.528 -0.490 -0.850 0.00 0.00 +0.035 A ATOM 3 C LIG 1 -2.284 0.696 -0.697 0.00 0.00 +0.025 A ATOM 4 C LIG 1 -3.773 0.670 -0.699 0.00 0.00 +0.085 A ATOM 5 N LIG 1 -4.384 -0.519 -1.132 0.00 0.00 -0.332 N ATOM 6 H LIG 1 -3.822 -0.966 -1.856 0.00 0.00 +0.147 HD ATOM 7 C LIG 1 -5.815 -0.610 -1.484 0.00 0.00 +0.146 C ATOM 8 C LIG 1 -6.749 -0.414 -0.272 0.00 0.00 +0.300 C ATOM 9 F LIG 1 -6.756 -1.521 0.524 0.00 0.00 -0.200 F ATOM 10 F LIG 1 -8.031 -0.268 -0.718 0.00 0.00 -0.200 F ATOM 11 C LIG 1 -6.378 0.794 0.576 0.00 0.00 +0.306 C ATOM 12 O LIG 1 -5.819 1.862 -0.198 0.00 0.00 -0.479 OA ATOM 13 C LIG 1 -4.433 1.787 -0.312 0.00 0.00 +0.207 A ATOM 14 C LIG 1 -3.704 3.074 -0.045 0.00 0.00 +0.295 A ATOM 15 N LIG 1 -2.331 3.094 -0.240 0.00 0.00 -0.308 N ATOM 16 C LIG 1 -1.629 4.353 -0.037 0.00 0.00 +0.152 C ATOM 17 O LIG 1 -4.346 4.062 0.318 0.00 0.00 -0.264 OA ATOM 18 C LIG 1 -1.599 1.908 -0.525 0.00 0.00 +0.054 A ATOM 19 C LIG 1 -0.199 1.915 -0.607 0.00 0.00 +0.028 A ATOM 20 C LIG 1 0.522 0.733 -0.802 0.00 0.00 +0.025 A ENDROOT BRANCH 7 21 ATOM 21 C LIG 1 -6.027 -1.966 -2.126 0.00 0.00 +0.015 C ATOM 22 C LIG 1 -7.075 -2.160 -3.193 0.00 0.00 +0.006 C ATOM 23 C LIG 1 -5.618 -2.208 -3.560 0.00 0.00 +0.006 C ENDBRANCH 7 21 BRANCH 1 24 ATOM 24 N LIG 1 0.546 -1.718 -1.088 0.00 0.00 -0.298 N ATOM 25 H LIG 1 -0.060 -2.525 -0.971 0.00 0.00 +0.154 HD BRANCH 24 28 ATOM 26 C LIG 1 3.995 -1.573 0.030 0.00 0.00 +0.220 A ATOM 27 N LIG 1 2.720 -1.214 -0.197 0.00 0.00 -0.198 NA ATOM 28 C LIG 1 1.891 -2.083 -0.811 0.00 0.00 +0.147 A ATOM 29 C LIG 1 2.345 -3.331 -1.219 0.00 0.00 +0.099 A ATOM 30 CL LIG 1 1.342 -4.491 -1.998 0.00 0.00 -0.078 Cl ATOM 31 C LIG 1 3.661 -3.619 -0.949 0.00 0.00 +0.137 A ATOM 32 N LIG 1 4.498 -2.766 -0.328 0.00 0.00 -0.221 NA BRANCH 26 38 ATOM 33 C LIG 1 8.454 0.855 3.414 0.00 0.00 +0.104 C ATOM 34 N LIG 1 7.148 1.487 3.223 0.00 0.00 -0.304 NA ATOM 35 C LIG 1 6.060 0.529 3.553 0.00 0.00 +0.095 C ATOM 36 C LIG 1 5.808 0.352 2.090 0.00 0.00 +0.028 C ATOM 37 C LIG 1 5.996 -0.988 1.446 0.00 0.00 +0.119 C ATOM 38 N LIG 1 4.841 -0.655 0.656 0.00 0.00 -0.298 N ATOM 39 C LIG 1 4.417 0.398 1.542 0.00 0.00 +0.119 C ATOM 40 C LIG 1 6.771 1.460 1.783 0.00 0.00 +0.095 C ENDBRANCH 26 38 ENDBRANCH 24 28 ENDBRANCH 1 24 TORSDOF 4