REMARK Name = BDB024918 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.583 -1.205 -1.205 0.00 0.00 +0.407 C ATOM 2 N LIG 1 4.804 -0.160 -0.676 0.00 0.00 -0.234 N ATOM 3 C LIG 1 5.463 1.000 -0.026 0.00 0.00 +0.082 C ATOM 4 C LIG 1 6.194 1.878 -1.059 0.00 0.00 +0.028 C ATOM 5 C LIG 1 4.522 1.920 0.768 0.00 0.00 +0.027 C ATOM 6 C LIG 1 3.478 1.113 1.504 0.00 0.00 +0.041 C ATOM 7 C LIG 1 2.692 0.354 0.476 0.00 0.00 +0.002 A ATOM 8 C LIG 1 1.291 0.213 0.568 0.00 0.00 +0.094 A ATOM 9 N LIG 1 0.434 0.721 1.509 0.00 0.00 -0.232 NA ATOM 10 C LIG 1 -0.773 0.310 1.175 0.00 0.00 +0.116 A ATOM 11 N LIG 1 -0.729 -0.452 0.020 0.00 0.00 -0.324 N ATOM 12 C LIG 1 0.594 -0.523 -0.381 0.00 0.00 +0.069 A ATOM 13 C LIG 1 1.240 -1.143 -1.453 0.00 0.00 +0.030 A ATOM 14 C LIG 1 2.633 -1.006 -1.532 0.00 0.00 +0.026 A ATOM 15 C LIG 1 3.372 -0.278 -0.589 0.00 0.00 +0.045 A ATOM 16 O LIG 1 5.163 -2.235 -1.722 0.00 0.00 -0.226 OA ENDROOT BRANCH 11 17 ATOM 17 C LIG 1 -1.841 -1.093 -0.683 0.00 0.00 +0.089 C ATOM 18 C LIG 1 -2.853 -0.089 -1.262 0.00 0.00 +0.026 C ATOM 19 C LIG 1 -4.309 -0.547 -1.137 0.00 0.00 +0.017 C ATOM 20 C LIG 1 -4.531 -2.040 -1.420 0.00 0.00 +0.098 C ATOM 21 C LIG 1 -3.539 -2.962 -0.695 0.00 0.00 +0.017 C ATOM 22 C LIG 1 -2.492 -2.218 0.133 0.00 0.00 +0.026 C BRANCH 20 23 ATOM 23 C LIG 1 -4.502 -2.327 -2.914 0.00 0.00 +0.308 C ATOM 24 O LIG 1 -3.843 -1.701 -3.728 0.00 0.00 -0.251 OA BRANCH 23 25 ATOM 25 O LIG 1 -5.258 -3.391 -3.265 0.00 0.00 -0.480 OA ATOM 26 H LIG 1 -5.724 -3.822 -2.523 0.00 0.00 +0.295 HD ENDBRANCH 23 25 ENDBRANCH 20 23 ENDBRANCH 11 17 BRANCH 1 28 ATOM 27 C LIG 1 7.761 -2.030 -1.543 0.00 0.00 +0.282 C ATOM 28 O LIG 1 6.924 -0.985 -1.046 0.00 0.00 -0.453 OA ENDBRANCH 1 28 BRANCH 10 29 ATOM 29 C LIG 1 -2.009 0.665 1.957 0.00 0.00 +0.073 C ATOM 30 C LIG 1 -1.968 -0.023 3.326 0.00 0.00 +0.017 C BRANCH 29 31 ATOM 31 C LIG 1 -2.111 2.194 2.106 0.00 0.00 +0.154 C BRANCH 31 32 ATOM 32 N LIG 1 -3.476 2.672 1.935 0.00 0.00 -0.269 N ATOM 33 N LIG 1 -4.456 2.223 2.742 0.00 0.00 -0.160 NA ATOM 34 C LIG 1 -5.545 2.849 2.291 0.00 0.00 +0.151 A ATOM 35 CL LIG 1 -7.059 2.599 3.004 0.00 0.00 -0.060 Cl ATOM 36 C LIG 1 -5.273 3.683 1.194 0.00 0.00 +0.061 A ATOM 37 C LIG 1 -3.920 3.545 0.981 0.00 0.00 +0.110 A ENDBRANCH 31 32 ENDBRANCH 29 31 ENDBRANCH 10 29 TORSDOF 7