REMARK Name = BDB016786 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.731 0.149 -0.980 0.00 0.00 +0.144 A ATOM 2 N LIG 1 1.883 0.158 0.139 0.00 0.00 -0.322 N ATOM 3 C LIG 1 0.625 0.289 -0.361 0.00 0.00 +0.077 A ATOM 4 C LIG 1 -0.778 0.396 0.088 0.00 0.00 +0.161 C ATOM 5 N LIG 1 -1.463 0.661 -1.232 0.00 0.00 -0.252 N ATOM 6 C LIG 1 -0.531 0.652 -2.319 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -0.718 0.832 -3.511 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 0.753 0.420 -1.706 0.00 0.00 +0.150 A ATOM 9 N LIG 1 2.043 0.344 -2.100 0.00 0.00 -0.222 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -2.830 0.936 -1.339 0.00 0.00 +0.055 A ATOM 11 C LIG 1 -3.612 1.181 -0.265 0.00 0.00 +0.118 A ATOM 12 N LIG 1 -4.968 1.448 -0.429 0.00 0.00 -0.285 N ATOM 13 C LIG 1 -5.600 1.491 -1.656 0.00 0.00 +0.164 A ATOM 14 N LIG 1 -6.873 1.777 -1.484 0.00 0.00 -0.129 NA ATOM 15 N LIG 1 -7.096 1.921 -0.136 0.00 0.00 -0.134 NA ATOM 16 C LIG 1 -4.820 1.230 -2.824 0.00 0.00 -0.004 A ATOM 17 C LIG 1 -5.418 1.232 -4.207 0.00 0.00 +0.047 C ATOM 18 C LIG 1 -5.956 1.720 0.494 0.00 0.00 +0.135 A ATOM 19 C LIG 1 -5.742 1.768 1.956 0.00 0.00 +0.088 C ATOM 20 C LIG 1 -3.501 0.966 -2.649 0.00 0.00 +0.032 A ENDBRANCH 5 10 BRANCH 4 21 ATOM 21 C LIG 1 -1.286 -0.864 0.771 0.00 0.00 -0.021 A ATOM 22 C LIG 1 -1.341 -2.097 0.095 0.00 0.00 +0.007 A ATOM 23 C LIG 1 -1.815 -3.244 0.736 0.00 0.00 +0.020 A ATOM 24 C LIG 1 -2.240 -3.172 2.060 0.00 0.00 +0.041 A ATOM 25 CL LIG 1 -2.820 -4.584 2.852 0.00 0.00 -0.084 Cl ATOM 26 C LIG 1 -2.196 -1.962 2.748 0.00 0.00 +0.020 A ATOM 27 C LIG 1 -1.722 -0.814 2.107 0.00 0.00 +0.007 A ENDBRANCH 4 21 BRANCH 1 31 ATOM 28 C LIG 1 6.908 -0.300 -0.843 0.00 0.00 +0.214 A ATOM 29 N LIG 1 6.143 -1.323 -0.405 0.00 0.00 -0.221 NA ATOM 30 C LIG 1 4.801 -1.151 -0.485 0.00 0.00 +0.126 A ATOM 31 C LIG 1 4.183 0.008 -0.942 0.00 0.00 +0.036 A ATOM 32 C LIG 1 5.008 1.036 -1.399 0.00 0.00 +0.018 A ATOM 33 C LIG 1 6.392 0.884 -1.346 0.00 0.00 +0.068 A BRANCH 28 35 ATOM 34 C LIG 1 8.740 -1.662 -0.335 0.00 0.00 +0.279 C ATOM 35 O LIG 1 8.284 -0.396 -0.800 0.00 0.00 -0.480 OA ENDBRANCH 28 35 ENDBRANCH 1 31 BRANCH 2 36 ATOM 36 C LIG 1 2.314 0.133 1.534 0.00 0.00 +0.083 C ATOM 37 C LIG 1 2.113 -1.238 2.176 0.00 0.00 +0.030 C ATOM 38 C LIG 1 1.689 1.247 2.375 0.00 0.00 +0.030 C ENDBRANCH 2 36 TORSDOF 5