REMARK Name = BDB036731 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.127 -1.298 -0.164 0.00 0.00 +0.183 C ATOM 2 C LIG 1 1.397 -1.528 -0.382 0.00 0.00 +0.235 C ATOM 3 O LIG 1 1.890 -1.206 -1.681 0.00 0.00 -0.357 OA ATOM 4 C LIG 1 1.205 -0.183 -2.409 0.00 0.00 +0.175 C ATOM 5 C LIG 1 -0.188 -0.723 -2.715 0.00 0.00 +0.172 C ATOM 6 C LIG 1 -0.971 -1.130 -1.451 0.00 0.00 +0.171 C ENDROOT BRANCH 6 7 ATOM 7 N LIG 1 -2.087 -0.229 -1.163 0.00 0.00 -0.243 N ATOM 8 N LIG 1 -1.917 1.106 -1.219 0.00 0.00 -0.065 NA ATOM 9 N LIG 1 -3.084 1.665 -0.936 0.00 0.00 -0.129 NA ATOM 10 C LIG 1 -3.995 0.667 -0.689 0.00 0.00 +0.113 A ATOM 11 C LIG 1 -3.370 -0.552 -0.832 0.00 0.00 +0.139 A BRANCH 10 12 ATOM 12 C LIG 1 -5.381 0.915 -0.336 0.00 0.00 +0.009 A ATOM 13 C LIG 1 -6.282 -0.131 -0.085 0.00 0.00 +0.051 A ATOM 14 C LIG 1 -7.607 0.150 0.252 0.00 0.00 +0.162 A ATOM 15 F LIG 1 -8.447 -0.867 0.487 0.00 0.00 -0.202 F ATOM 16 C LIG 1 -8.055 1.459 0.345 0.00 0.00 +0.193 A ATOM 17 F LIG 1 -9.330 1.716 0.669 0.00 0.00 -0.199 F ATOM 18 C LIG 1 -7.171 2.498 0.098 0.00 0.00 +0.162 A ATOM 19 F LIG 1 -7.588 3.769 0.183 0.00 0.00 -0.202 F ATOM 20 C LIG 1 -5.844 2.238 -0.239 0.00 0.00 +0.051 A ENDBRANCH 10 12 ENDBRANCH 6 7 BRANCH 2 21 ATOM 21 C LIG 1 2.262 -0.797 0.691 0.00 0.00 +0.251 C ATOM 22 N LIG 1 3.663 -0.930 0.615 0.00 0.00 -0.272 N ATOM 23 C LIG 1 4.296 -1.996 -0.169 0.00 0.00 +0.138 C ATOM 24 O LIG 1 1.694 -0.157 1.583 0.00 0.00 -0.272 OA BRANCH 22 25 ATOM 25 C LIG 1 4.551 -0.035 1.332 0.00 0.00 +0.037 A ATOM 26 C LIG 1 4.121 1.213 1.810 0.00 0.00 +0.043 A ATOM 27 C LIG 1 4.995 2.076 2.479 0.00 0.00 +0.043 A ATOM 28 CL LIG 1 4.426 3.603 3.040 0.00 0.00 -0.083 Cl ATOM 29 C LIG 1 6.323 1.724 2.685 0.00 0.00 +0.020 A ATOM 30 C LIG 1 6.781 0.502 2.208 0.00 0.00 +0.003 A ATOM 31 C LIG 1 5.907 -0.361 1.535 0.00 0.00 +0.023 A ENDBRANCH 22 25 ENDBRANCH 2 21 BRANCH 1 33 ATOM 32 C LIG 1 -0.452 -2.415 1.947 0.00 0.00 +0.194 C ATOM 33 O LIG 1 -0.717 -2.420 0.547 0.00 0.00 -0.374 OA ENDBRANCH 1 33 BRANCH 5 34 ATOM 34 O LIG 1 -0.906 0.088 -3.645 0.00 0.00 -0.387 OA ATOM 35 H LIG 1 -1.253 0.877 -3.180 0.00 0.00 +0.210 HD ENDBRANCH 5 34 BRANCH 4 36 ATOM 36 C LIG 1 1.264 1.210 -1.762 0.00 0.00 +0.190 C BRANCH 36 37 ATOM 37 O LIG 1 2.625 1.617 -1.633 0.00 0.00 -0.392 OA ATOM 38 H LIG 1 2.626 2.486 -1.195 0.00 0.00 +0.210 HD ENDBRANCH 36 37 ENDBRANCH 4 36 TORSDOF 8