REMARK Name = BDB025226 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.912 -0.980 1.210 0.00 0.00 +0.407 C ATOM 2 N LIG 1 4.602 -1.460 1.071 0.00 0.00 -0.234 N ATOM 3 C LIG 1 4.415 -2.894 1.339 0.00 0.00 +0.082 C ATOM 4 C LIG 1 3.993 -3.139 2.791 0.00 0.00 +0.028 C ATOM 5 C LIG 1 3.471 -3.521 0.318 0.00 0.00 +0.027 C ATOM 6 C LIG 1 2.117 -2.844 0.347 0.00 0.00 +0.041 C ATOM 7 C LIG 1 2.231 -1.344 0.375 0.00 0.00 +0.002 A ATOM 8 C LIG 1 1.092 -0.562 0.070 0.00 0.00 +0.096 A ATOM 9 N LIG 1 -0.167 -0.983 -0.273 0.00 0.00 -0.214 NA ATOM 10 C LIG 1 -0.908 0.097 -0.395 0.00 0.00 +0.201 A ATOM 11 N LIG 1 -0.110 1.228 -0.275 0.00 0.00 -0.308 N ATOM 12 C LIG 1 1.146 0.823 0.127 0.00 0.00 +0.071 A ATOM 13 C LIG 1 2.294 1.497 0.537 0.00 0.00 +0.030 A ATOM 14 C LIG 1 3.418 0.719 0.850 0.00 0.00 +0.026 A ATOM 15 C LIG 1 3.430 -0.683 0.749 0.00 0.00 +0.045 A ATOM 16 O LIG 1 6.813 -1.622 1.746 0.00 0.00 -0.226 OA ENDROOT BRANCH 11 17 ATOM 17 C LIG 1 -0.558 2.598 -0.482 0.00 0.00 +0.091 C ATOM 18 C LIG 1 -0.852 3.304 0.848 0.00 0.00 +0.040 C ATOM 19 C LIG 1 -1.659 4.590 0.605 0.00 0.00 +0.100 C ATOM 20 C LIG 1 -1.207 5.346 -0.657 0.00 0.00 +0.015 C ATOM 21 C LIG 1 0.201 4.957 -1.106 0.00 0.00 +0.003 C ATOM 22 C LIG 1 0.320 3.461 -1.412 0.00 0.00 +0.025 C BRANCH 19 23 ATOM 23 C LIG 1 -3.132 4.250 0.496 0.00 0.00 +0.308 C ATOM 24 O LIG 1 -3.604 3.158 0.216 0.00 0.00 -0.251 OA BRANCH 23 25 ATOM 25 O LIG 1 -3.924 5.313 0.725 0.00 0.00 -0.480 OA ATOM 26 H LIG 1 -4.840 4.978 0.627 0.00 0.00 +0.295 HD ENDBRANCH 23 25 ENDBRANCH 19 23 ENDBRANCH 11 17 BRANCH 1 28 ATOM 27 C LIG 1 7.489 0.686 0.707 0.00 0.00 +0.282 C ATOM 28 O LIG 1 6.137 0.231 0.627 0.00 0.00 -0.453 OA ENDBRANCH 1 28 BRANCH 10 29 ATOM 29 N LIG 1 -2.249 0.198 -0.580 0.00 0.00 -0.285 N ATOM 30 H LIG 1 -2.721 1.069 -0.346 0.00 0.00 +0.155 HD BRANCH 29 31 ATOM 31 C LIG 1 -3.179 -0.851 -0.787 0.00 0.00 +0.036 A ATOM 32 C LIG 1 -2.801 -2.169 -1.083 0.00 0.00 +0.051 A ATOM 33 C LIG 1 -3.810 -3.120 -1.288 0.00 0.00 +0.068 A ATOM 34 C LIG 1 -5.162 -2.821 -1.224 0.00 0.00 +0.023 A ATOM 35 C LIG 1 -5.819 -4.052 -1.491 0.00 0.00 +0.067 A ATOM 36 N LIG 1 -4.949 -5.048 -1.709 0.00 0.00 -0.178 NA ATOM 37 C LIG 1 -7.279 -4.306 -1.548 0.00 0.00 +0.068 C ATOM 38 C LIG 1 -5.549 -1.502 -0.942 0.00 0.00 +0.013 A ATOM 39 N LIG 1 -3.749 -4.455 -1.579 0.00 0.00 -0.277 N ATOM 40 H LIG 1 -2.916 -5.019 -1.700 0.00 0.00 +0.189 HD ATOM 41 C LIG 1 -4.550 -0.537 -0.732 0.00 0.00 +0.024 A ENDBRANCH 29 31 ENDBRANCH 10 29 TORSDOF 6