REMARK Name = BDB023986 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.581 -0.972 -1.077 0.00 0.00 +0.003 A ATOM 2 C LIG 1 0.553 -0.305 -0.595 0.00 0.00 +0.023 A ATOM 3 C LIG 1 1.806 -0.932 -0.609 0.00 0.00 +0.038 A ATOM 4 C LIG 1 1.934 -2.221 -1.142 0.00 0.00 +0.013 A ATOM 5 C LIG 1 0.811 -2.884 -1.637 0.00 0.00 +0.001 A ATOM 6 C LIG 1 -0.441 -2.264 -1.602 0.00 0.00 +0.010 A ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 -4.402 -4.089 1.865 0.00 0.00 +0.109 C ATOM 8 C LIG 1 -5.407 -3.175 1.209 0.00 0.00 +0.213 C ATOM 9 N LIG 1 -4.910 -2.180 0.376 0.00 0.00 -0.297 N ATOM 10 C LIG 1 -3.514 -2.183 -0.109 0.00 0.00 +0.146 C ATOM 11 C LIG 1 -3.139 -0.842 -0.631 0.00 0.00 +0.018 A ATOM 12 C LIG 1 -1.885 -0.313 -1.039 0.00 0.00 +0.098 A ATOM 13 N LIG 1 -2.012 0.974 -1.402 0.00 0.00 -0.170 NA ATOM 14 N LIG 1 -3.316 1.267 -1.236 0.00 0.00 -0.262 N ATOM 15 C LIG 1 -4.031 0.197 -0.793 0.00 0.00 +0.046 A ATOM 16 C LIG 1 -5.479 0.121 -0.476 0.00 0.00 +0.074 C ATOM 17 C LIG 1 -5.886 -1.363 -0.377 0.00 0.00 +0.114 C ATOM 18 O LIG 1 -6.609 -3.322 1.431 0.00 0.00 -0.276 OA BRANCH 14 19 ATOM 19 C LIG 1 -3.797 2.595 -1.523 0.00 0.00 +0.135 C ATOM 20 C LIG 1 -3.032 3.717 -0.843 0.00 0.00 +0.186 C ATOM 21 O LIG 1 -3.323 4.909 -1.597 0.00 0.00 -0.378 OA ATOM 22 C LIG 1 -3.821 4.514 -2.885 0.00 0.00 +0.162 C ATOM 23 C LIG 1 -3.701 3.006 -2.978 0.00 0.00 +0.057 C ENDBRANCH 14 19 ENDBRANCH 1 12 BRANCH 3 24 ATOM 24 C LIG 1 2.982 -0.188 -0.076 0.00 0.00 +0.248 C ATOM 25 N LIG 1 3.900 -0.967 0.606 0.00 0.00 -0.281 N ATOM 26 H LIG 1 3.647 -1.932 0.773 0.00 0.00 +0.155 HD ATOM 27 O LIG 1 3.031 1.024 -0.246 0.00 0.00 -0.270 OA BRANCH 25 28 ATOM 28 C LIG 1 5.117 -0.547 1.182 0.00 0.00 +0.034 A ATOM 29 C LIG 1 5.631 0.744 1.072 0.00 0.00 +0.033 A ATOM 30 C LIG 1 6.860 1.085 1.673 0.00 0.00 +0.002 A ATOM 31 C LIG 1 7.594 0.122 2.395 0.00 0.00 +0.071 A ATOM 32 N LIG 1 8.771 0.401 2.983 0.00 0.00 -0.255 NA ATOM 33 C LIG 1 9.252 1.658 2.869 0.00 0.00 +0.111 A ATOM 34 C LIG 1 8.609 2.671 2.183 0.00 0.00 +0.020 A ATOM 35 C LIG 1 7.070 -1.157 2.491 0.00 0.00 +0.030 A ATOM 36 C LIG 1 7.394 2.377 1.577 0.00 0.00 +0.011 A ATOM 37 C LIG 1 5.849 -1.498 1.896 0.00 0.00 +0.025 A ENDBRANCH 25 28 ENDBRANCH 3 24 TORSDOF 4