REMARK Name = BDB023622 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.767 -0.654 0.699 0.00 0.00 -0.007 A ATOM 2 C LIG 1 1.967 0.251 1.419 0.00 0.00 +0.020 A ATOM 3 C LIG 1 0.588 0.152 1.305 0.00 0.00 +0.048 A ATOM 4 C LIG 1 -0.429 1.021 1.894 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -1.647 0.582 1.425 0.00 0.00 -0.256 N ATOM 6 C LIG 1 -1.553 -0.638 0.614 0.00 0.00 +0.195 C ATOM 7 O LIG 1 -0.181 1.941 2.649 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -0.054 -0.801 0.525 0.00 0.00 +0.054 A ATOM 9 C LIG 1 0.719 -1.678 -0.203 0.00 0.00 +0.132 A ATOM 10 F LIG 1 0.150 -2.592 -0.998 0.00 0.00 -0.205 F ATOM 11 C LIG 1 2.111 -1.612 -0.121 0.00 0.00 +0.045 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -2.274 -0.467 -0.733 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -3.571 -0.980 -0.939 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -4.247 -0.779 -2.147 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -3.641 -0.052 -3.166 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -4.481 0.214 -4.642 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -2.367 0.475 -2.990 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -1.692 0.274 -1.782 0.00 0.00 +0.010 A ENDBRANCH 6 12 BRANCH 1 19 ATOM 19 C LIG 1 4.298 -0.608 0.742 0.00 0.00 +0.134 C BRANCH 19 20 ATOM 20 C LIG 1 4.687 0.184 -0.490 0.00 0.00 +0.095 A ATOM 21 N LIG 1 5.453 -0.428 -1.472 0.00 0.00 -0.237 NA ATOM 22 C LIG 1 5.644 0.490 -2.392 0.00 0.00 +0.199 A ATOM 23 N LIG 1 5.050 1.669 -2.049 0.00 0.00 -0.339 N ATOM 24 C LIG 1 5.071 2.879 -2.831 0.00 0.00 +0.150 C ATOM 25 C LIG 1 4.443 1.500 -0.838 0.00 0.00 +0.113 A ENDBRANCH 19 20 BRANCH 19 27 ATOM 26 C LIG 1 6.418 -0.124 2.122 0.00 0.00 +0.007 C ATOM 27 C LIG 1 4.896 -0.015 2.037 0.00 0.00 +0.043 C ENDBRANCH 19 27 BRANCH 19 28 ATOM 28 O LIG 1 4.772 -1.962 0.638 0.00 0.00 -0.378 OA ATOM 29 H LIG 1 5.382 -1.937 -0.128 0.00 0.00 +0.211 HD ENDBRANCH 19 28 ENDBRANCH 1 19 BRANCH 6 30 ATOM 30 O LIG 1 -2.170 -1.637 1.442 0.00 0.00 -0.345 OA BRANCH 30 31 ATOM 31 C LIG 1 -1.887 -3.006 1.127 0.00 0.00 +0.194 C BRANCH 31 32 ATOM 32 C LIG 1 -2.882 -3.870 1.911 0.00 0.00 +0.137 C ATOM 33 C LIG 1 -2.676 -5.351 1.649 0.00 0.00 +0.040 C BRANCH 32 34 ATOM 34 O LIG 1 -2.718 -3.628 3.311 0.00 0.00 -0.390 OA ATOM 35 H LIG 1 -2.643 -2.660 3.409 0.00 0.00 +0.210 HD ENDBRANCH 32 34 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 6 30 BRANCH 5 36 ATOM 36 C LIG 1 -2.899 1.228 1.778 0.00 0.00 +0.166 C BRANCH 36 37 ATOM 37 C LIG 1 -3.426 2.170 0.710 0.00 0.00 +0.059 A ATOM 38 N LIG 1 -2.536 2.959 0.050 0.00 0.00 -0.257 NA ATOM 39 C LIG 1 -3.017 3.793 -0.902 0.00 0.00 +0.130 A ATOM 40 C LIG 1 -4.357 3.889 -1.236 0.00 0.00 +0.070 A ATOM 41 C LIG 1 -5.262 3.090 -0.542 0.00 0.00 +0.022 A ATOM 42 C LIG 1 -4.795 2.225 0.448 0.00 0.00 +0.026 A BRANCH 40 43 ATOM 43 C LIG 1 -4.786 4.787 -2.260 0.00 0.00 +0.101 C ATOM 44 N LIG 1 -5.131 5.518 -3.092 0.00 0.00 -0.191 NA ENDBRANCH 40 43 ENDBRANCH 36 37 ENDBRANCH 5 36 TORSDOF 12