REMARK Name = BDB007142 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.262 -2.466 -1.077 0.00 0.00 +0.046 C ATOM 2 C LIG 1 1.108 -1.522 -0.293 0.00 0.00 -0.022 A ATOM 3 C LIG 1 0.781 -0.176 0.060 0.00 0.00 +0.004 A ATOM 4 C LIG 1 1.855 0.346 0.783 0.00 0.00 +0.050 A ATOM 5 C LIG 1 1.850 1.666 1.267 0.00 0.00 +0.027 A ATOM 6 C LIG 1 0.728 2.461 1.016 0.00 0.00 +0.015 A ATOM 7 C LIG 1 -0.366 1.960 0.310 0.00 0.00 +0.037 A ATOM 8 N LIG 1 2.812 -0.653 0.867 0.00 0.00 -0.339 N ATOM 9 C LIG 1 -0.341 0.647 -0.185 0.00 0.00 +0.023 A ATOM 10 C LIG 1 2.363 -1.795 0.231 0.00 0.00 +0.020 A ATOM 11 C LIG 1 3.166 -3.050 0.150 0.00 0.00 +0.064 C ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 -1.529 2.863 0.079 0.00 0.00 +0.245 C ATOM 13 N LIG 1 -2.752 2.253 -0.098 0.00 0.00 -0.305 N ATOM 14 H LIG 1 -2.849 1.278 0.153 0.00 0.00 +0.150 HD ATOM 15 O LIG 1 -1.376 4.080 0.087 0.00 0.00 -0.270 OA BRANCH 13 16 ATOM 16 C LIG 1 -3.977 3.024 -0.236 0.00 0.00 +0.100 C ATOM 17 C LIG 1 -4.071 3.696 -1.610 0.00 0.00 +0.033 C BRANCH 16 18 ATOM 18 C LIG 1 -5.171 2.127 0.042 0.00 0.00 -0.027 A ATOM 19 C LIG 1 -5.560 1.116 -0.844 0.00 0.00 +0.006 A ATOM 20 C LIG 1 -6.652 0.291 -0.554 0.00 0.00 +0.004 A ATOM 21 C LIG 1 -7.392 0.436 0.634 0.00 0.00 -0.042 A ATOM 22 C LIG 1 -6.984 1.444 1.522 0.00 0.00 +0.004 A ATOM 23 C LIG 1 -5.892 2.272 1.233 0.00 0.00 +0.006 A BRANCH 21 24 ATOM 24 C LIG 1 -8.590 -0.487 0.916 0.00 0.00 -0.013 C ATOM 25 C LIG 1 -9.303 -0.194 2.256 0.00 0.00 +0.015 C ATOM 26 C LIG 1 -8.114 -1.955 0.965 0.00 0.00 +0.015 C ATOM 27 C LIG 1 -9.641 -0.330 -0.204 0.00 0.00 +0.015 C ENDBRANCH 21 24 ENDBRANCH 16 18 ENDBRANCH 13 16 ENDBRANCH 7 12 BRANCH 8 28 ATOM 28 C LIG 1 4.091 -0.520 1.566 0.00 0.00 +0.157 C BRANCH 28 29 ATOM 29 C LIG 1 5.262 -0.371 0.624 0.00 0.00 -0.023 A ATOM 30 C LIG 1 6.390 -1.195 0.773 0.00 0.00 +0.051 A ATOM 31 C LIG 1 7.506 -1.076 -0.067 0.00 0.00 +0.123 A ATOM 32 C LIG 1 7.497 -0.113 -1.071 0.00 0.00 +0.065 A ATOM 33 C LIG 1 6.387 0.722 -1.220 0.00 0.00 +0.045 A ATOM 34 CL LIG 1 6.388 1.919 -2.459 0.00 0.00 -0.083 Cl ATOM 35 C LIG 1 5.280 0.604 -0.381 0.00 0.00 +0.025 A BRANCH 31 36 ATOM 36 O LIG 1 8.502 -1.964 0.216 0.00 0.00 -0.478 OA BRANCH 36 37 ATOM 37 C LIG 1 9.744 -1.944 -0.477 0.00 0.00 +0.278 C ATOM 38 C LIG 1 9.622 -2.589 -1.857 0.00 0.00 +0.064 C BRANCH 37 39 ATOM 39 C LIG 1 10.536 -0.632 -0.500 0.00 0.00 +0.346 C ATOM 40 O LIG 1 11.066 -0.114 -1.470 0.00 0.00 -0.247 OA BRANCH 39 41 ATOM 41 O LIG 1 10.637 -0.056 0.716 0.00 0.00 -0.478 OA ATOM 42 H LIG 1 11.150 0.764 0.558 0.00 0.00 +0.295 HD ENDBRANCH 39 41 ENDBRANCH 37 39 ENDBRANCH 36 37 ENDBRANCH 31 36 ENDBRANCH 28 29 ENDBRANCH 8 28 TORSDOF 10