REMARK Name = BDB009860 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.462 -3.304 2.569 0.00 0.00 +0.021 C ATOM 2 C LIG 1 -0.914 -1.917 2.062 0.00 0.00 +0.055 C ATOM 3 C LIG 1 0.325 -1.076 1.740 0.00 0.00 +0.223 C ATOM 4 O LIG 1 1.423 -1.378 2.212 0.00 0.00 -0.275 OA ATOM 5 N LIG 1 0.139 0.086 0.977 0.00 0.00 -0.288 N ATOM 6 C LIG 1 -0.895 0.117 -0.096 0.00 0.00 +0.114 C ATOM 7 C LIG 1 -2.134 -0.792 0.147 0.00 0.00 +0.045 C ATOM 8 C LIG 1 -1.712 -2.123 0.769 0.00 0.00 +0.026 C ENDROOT BRANCH 6 9 ATOM 9 C LIG 1 -1.378 1.539 -0.396 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -1.254 2.065 -1.693 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -1.709 3.352 -1.985 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -2.295 4.123 -0.986 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 -2.859 5.708 -1.346 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -2.429 3.619 0.305 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -1.973 2.332 0.599 0.00 0.00 +0.007 A ENDBRANCH 6 9 BRANCH 7 16 ATOM 16 C LIG 1 -2.957 -1.030 -1.117 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -2.427 -1.694 -2.236 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -3.204 -1.881 -3.380 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -2.534 -2.695 -4.740 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -4.514 -1.412 -3.431 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -5.052 -0.751 -2.329 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -4.280 -0.562 -1.181 0.00 0.00 +0.004 A ENDBRANCH 7 16 BRANCH 5 23 ATOM 23 C LIG 1 1.345 0.944 0.758 0.00 0.00 +0.101 C BRANCH 23 24 ATOM 24 C LIG 1 1.762 1.579 2.077 0.00 0.00 +0.011 C ATOM 25 C LIG 1 1.084 2.823 2.596 0.00 0.00 +0.006 C ATOM 26 C LIG 1 2.495 2.899 2.086 0.00 0.00 +0.006 C ENDBRANCH 23 24 BRANCH 23 27 ATOM 27 C LIG 1 2.520 0.191 0.112 0.00 0.00 +0.194 C BRANCH 27 28 ATOM 28 S LIG 1 2.967 0.942 -1.436 0.00 0.00 +0.001 S ATOM 29 O LIG 1 3.465 2.284 -1.212 0.00 0.00 -0.169 OA ATOM 30 O LIG 1 1.860 0.713 -2.351 0.00 0.00 -0.169 OA BRANCH 28 31 ATOM 31 C LIG 1 4.324 -0.017 -2.037 0.00 0.00 +0.123 A ATOM 32 C LIG 1 5.484 -0.105 -1.273 0.00 0.00 +0.151 A ATOM 33 F LIG 1 5.577 0.509 -0.087 0.00 0.00 -0.203 F ATOM 34 C LIG 1 6.570 -0.847 -1.726 0.00 0.00 +0.078 A ATOM 35 C LIG 1 6.482 -1.493 -2.952 0.00 0.00 +0.126 A ATOM 36 F LIG 1 7.524 -2.209 -3.395 0.00 0.00 -0.205 F ATOM 37 C LIG 1 5.330 -1.409 -3.731 0.00 0.00 +0.040 A ATOM 38 C LIG 1 4.241 -0.664 -3.275 0.00 0.00 +0.032 A ENDBRANCH 28 31 ENDBRANCH 27 28 ENDBRANCH 23 27 ENDBRANCH 5 23 BRANCH 2 39 ATOM 39 C LIG 1 -1.671 -1.175 3.184 0.00 0.00 +0.136 C BRANCH 39 40 ATOM 40 C LIG 1 -2.967 -1.825 3.575 0.00 0.00 +0.306 C ATOM 41 O LIG 1 -3.106 -2.770 4.331 0.00 0.00 -0.251 OA BRANCH 40 42 ATOM 42 O LIG 1 -4.033 -1.266 2.971 0.00 0.00 -0.481 OA ATOM 43 H LIG 1 -4.795 -1.781 3.314 0.00 0.00 +0.295 HD ENDBRANCH 40 42 ENDBRANCH 39 40 ENDBRANCH 2 39 TORSDOF 10