REMARK Name = BDB063221 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.061 2.476 -1.249 0.00 0.00 +0.012 C ATOM 2 C LIG 1 -3.219 1.530 -0.047 0.00 0.00 +0.018 C ATOM 3 C LIG 1 -2.108 0.488 0.059 0.00 0.00 -0.024 A ATOM 4 C LIG 1 -0.739 0.968 0.012 0.00 0.00 +0.024 A ATOM 5 C LIG 1 0.322 0.145 0.053 0.00 0.00 +0.102 A ATOM 6 C LIG 1 0.071 -1.320 0.164 0.00 0.00 +0.263 A ATOM 7 N LIG 1 -1.262 -1.733 0.261 0.00 0.00 -0.315 N ATOM 8 C LIG 1 -1.506 -3.166 0.395 0.00 0.00 +0.152 C ATOM 9 O LIG 1 1.026 -2.099 0.182 0.00 0.00 -0.267 OA ATOM 10 C LIG 1 -2.335 -0.832 0.234 0.00 0.00 +0.025 A ATOM 11 C LIG 1 -3.740 -1.368 0.423 0.00 0.00 +0.054 C ATOM 12 C LIG 1 -4.754 -0.291 0.801 0.00 0.00 +0.007 C ATOM 13 C LIG 1 -4.623 0.901 -0.129 0.00 0.00 +0.008 C ENDROOT BRANCH 5 14 ATOM 14 C LIG 1 1.691 0.765 -0.003 0.00 0.00 +0.254 C ATOM 15 N LIG 1 2.731 -0.138 0.038 0.00 0.00 -0.281 N ATOM 16 H LIG 1 2.470 -1.123 0.099 0.00 0.00 +0.155 HD ATOM 17 O LIG 1 1.808 1.986 -0.080 0.00 0.00 -0.270 OA BRANCH 15 18 ATOM 18 C LIG 1 4.116 0.122 0.004 0.00 0.00 +0.034 A ATOM 19 C LIG 1 4.674 1.399 -0.078 0.00 0.00 +0.023 A ATOM 20 C LIG 1 6.063 1.565 -0.106 0.00 0.00 +0.002 A ATOM 21 C LIG 1 6.904 0.457 -0.052 0.00 0.00 +0.000 A ATOM 22 C LIG 1 6.359 -0.821 0.030 0.00 0.00 +0.002 A ATOM 23 C LIG 1 4.971 -0.987 0.058 0.00 0.00 +0.023 A ENDBRANCH 15 18 ENDBRANCH 5 14 TORSDOF 2