REMARK Name = BDB022969 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.332 -0.696 0.618 0.00 0.00 +0.220 C ATOM 2 N LIG 1 0.549 -0.029 -0.224 0.00 0.00 -0.292 N ATOM 3 C LIG 1 0.199 0.861 -1.345 0.00 0.00 +0.078 C ATOM 4 C LIG 1 0.195 0.109 -2.685 0.00 0.00 +0.028 C ATOM 5 C LIG 1 1.148 2.073 -1.374 0.00 0.00 +0.060 C ATOM 6 C LIG 1 2.584 1.671 -1.267 0.00 0.00 -0.005 A ATOM 7 C LIG 1 2.967 0.465 -0.711 0.00 0.00 +0.067 A ATOM 8 N LIG 1 4.264 0.102 -0.602 0.00 0.00 -0.218 NA ATOM 9 C LIG 1 5.195 0.961 -1.040 0.00 0.00 +0.216 A ATOM 10 N LIG 1 4.914 2.160 -1.561 0.00 0.00 -0.223 NA ATOM 11 C LIG 1 3.615 2.492 -1.664 0.00 0.00 +0.120 A ATOM 12 C LIG 1 1.935 -0.531 -0.224 0.00 0.00 +0.163 C ATOM 13 O LIG 1 0.043 -1.699 1.237 0.00 0.00 -0.275 OA ENDROOT BRANCH 1 17 ATOM 14 N LIG 1 -4.245 1.171 0.956 0.00 0.00 -0.300 NA ATOM 15 C LIG 1 -3.788 0.743 -0.371 0.00 0.00 +0.093 C ATOM 16 C LIG 1 -2.739 -0.400 -0.292 0.00 0.00 +0.045 C ATOM 17 C LIG 1 -1.753 -0.182 0.874 0.00 0.00 +0.085 C ATOM 18 C LIG 1 -1.756 1.259 1.392 0.00 0.00 +0.029 C ATOM 19 C LIG 1 -3.163 1.716 1.788 0.00 0.00 +0.085 C BRANCH 16 20 ATOM 20 C LIG 1 -3.356 -1.797 -0.241 0.00 0.00 -0.042 A ATOM 21 C LIG 1 -4.421 -2.112 0.617 0.00 0.00 +0.007 A ATOM 22 C LIG 1 -4.975 -3.400 0.648 0.00 0.00 -0.050 A ATOM 23 C LIG 1 -6.092 -3.720 1.597 0.00 0.00 +0.044 C ATOM 24 C LIG 1 -4.429 -4.396 -0.166 0.00 0.00 +0.003 A ATOM 25 C LIG 1 -3.361 -4.105 -1.012 0.00 0.00 +0.001 A ATOM 26 C LIG 1 -2.827 -2.816 -1.048 0.00 0.00 +0.004 A ENDBRANCH 16 20 BRANCH 14 27 ATOM 27 C LIG 1 -5.394 2.091 0.919 0.00 0.00 +0.112 C BRANCH 27 28 ATOM 28 C LIG 1 -6.700 1.460 0.402 0.00 0.00 +0.174 C BRANCH 28 30 ATOM 29 C LIG 1 -8.438 2.339 1.764 0.00 0.00 +0.194 C ATOM 30 O LIG 1 -7.791 2.383 0.499 0.00 0.00 -0.382 OA ENDBRANCH 28 30 ENDBRANCH 27 28 ENDBRANCH 14 27 ENDBRANCH 1 17 BRANCH 9 31 ATOM 31 N LIG 1 6.539 0.637 -0.967 0.00 0.00 -0.309 N ATOM 32 H LIG 1 7.051 1.506 -1.060 0.00 0.00 +0.149 HD BRANCH 31 33 ATOM 33 C LIG 1 6.893 -0.157 0.191 0.00 0.00 +0.139 C BRANCH 33 34 ATOM 34 C LIG 1 8.399 -0.252 0.283 0.00 0.00 -0.030 A ATOM 35 C LIG 1 9.115 -1.040 -0.632 0.00 0.00 +0.005 A ATOM 36 C LIG 1 10.506 -1.124 -0.559 0.00 0.00 +0.000 A ATOM 37 C LIG 1 11.196 -0.419 0.426 0.00 0.00 +0.000 A ATOM 38 C LIG 1 10.498 0.373 1.335 0.00 0.00 +0.000 A ATOM 39 C LIG 1 9.106 0.460 1.263 0.00 0.00 +0.005 A ENDBRANCH 33 34 ENDBRANCH 31 33 ENDBRANCH 9 31 TORSDOF 8