REMARK Name = BDB025185 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -5.454 0.439 0.267 0.00 0.00 +0.407 C ATOM 2 N LIG 1 -4.223 1.120 0.241 0.00 0.00 -0.234 N ATOM 3 C LIG 1 -4.221 2.589 0.398 0.00 0.00 +0.082 C ATOM 4 C LIG 1 -4.186 2.984 1.880 0.00 0.00 +0.028 C ATOM 5 C LIG 1 -3.114 3.249 -0.419 0.00 0.00 +0.027 C ATOM 6 C LIG 1 -1.760 2.722 -0.003 0.00 0.00 +0.041 C ATOM 7 C LIG 1 -1.746 1.220 0.030 0.00 0.00 +0.002 A ATOM 8 C LIG 1 -0.502 0.548 -0.033 0.00 0.00 +0.098 A ATOM 9 N LIG 1 0.757 1.089 -0.140 0.00 0.00 -0.195 NA ATOM 10 C LIG 1 1.575 0.065 -0.159 0.00 0.00 +0.299 A ATOM 11 N LIG 1 0.904 -1.130 -0.076 0.00 0.00 -0.291 N ATOM 12 C LIG 1 -0.442 -0.840 0.008 0.00 0.00 +0.072 A ATOM 13 C LIG 1 -1.589 -1.620 0.114 0.00 0.00 +0.030 A ATOM 14 C LIG 1 -2.819 -0.947 0.188 0.00 0.00 +0.026 A ATOM 15 C LIG 1 -2.937 0.453 0.149 0.00 0.00 +0.045 A ATOM 16 O LIG 1 -5.639 -0.757 0.073 0.00 0.00 -0.226 OA ENDROOT BRANCH 11 17 ATOM 17 C LIG 1 1.537 -2.446 -0.054 0.00 0.00 +0.093 C ATOM 18 C LIG 1 1.334 -3.166 1.290 0.00 0.00 +0.040 C ATOM 19 C LIG 1 2.108 -4.495 1.358 0.00 0.00 +0.100 C ATOM 20 C LIG 1 2.196 -5.221 0.009 0.00 0.00 +0.015 C ATOM 21 C LIG 1 1.082 -4.807 -0.944 0.00 0.00 +0.003 C ATOM 22 C LIG 1 1.141 -3.314 -1.265 0.00 0.00 +0.025 C BRANCH 19 23 ATOM 23 C LIG 1 3.504 -4.274 1.899 0.00 0.00 +0.308 C ATOM 24 O LIG 1 4.170 -3.258 1.808 0.00 0.00 -0.251 OA BRANCH 23 25 ATOM 25 O LIG 1 3.999 -5.371 2.501 0.00 0.00 -0.480 OA ATOM 26 H LIG 1 4.896 -5.103 2.796 0.00 0.00 +0.295 HD ENDBRANCH 23 25 ENDBRANCH 19 23 ENDBRANCH 11 17 BRANCH 1 28 ATOM 27 C LIG 1 -7.783 0.643 0.571 0.00 0.00 +0.282 C ATOM 28 O LIG 1 -6.504 1.278 0.534 0.00 0.00 -0.453 OA ENDBRANCH 1 28 BRANCH 10 29 ATOM 29 O LIG 1 2.899 0.140 -0.266 0.00 0.00 -0.462 OA BRANCH 29 30 ATOM 30 C LIG 1 3.446 1.461 -0.182 0.00 0.00 +0.255 C BRANCH 30 31 ATOM 31 C LIG 1 3.280 2.224 -1.492 0.00 0.00 +0.184 C BRANCH 31 32 ATOM 32 N LIG 1 4.208 3.332 -1.598 0.00 0.00 -0.267 N ATOM 33 N LIG 1 4.085 4.396 -0.779 0.00 0.00 -0.178 NA ATOM 34 C LIG 1 5.083 5.201 -1.159 0.00 0.00 +0.154 A ATOM 35 C LIG 1 5.840 4.652 -2.208 0.00 0.00 +0.078 A ATOM 36 CL LIG 1 7.180 5.354 -2.962 0.00 0.00 -0.080 Cl ATOM 37 C LIG 1 5.252 3.440 -2.473 0.00 0.00 +0.128 A ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 10 29 TORSDOF 8