REMARK Name = BDB056307 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.113 0.594 -0.962 0.00 0.00 +0.204 C ATOM 2 C LIG 1 -3.240 1.650 -0.994 0.00 0.00 +0.141 C ATOM 3 C LIG 1 -3.768 1.807 -2.442 0.00 0.00 +0.078 C ATOM 4 C LIG 1 -5.131 2.481 -2.433 0.00 0.00 +0.164 C ATOM 5 O LIG 1 -6.128 1.740 -1.722 0.00 0.00 -0.379 OA ATOM 6 C LIG 1 -5.627 0.777 -0.802 0.00 0.00 +0.164 C ATOM 7 C LIG 1 -4.415 1.293 -0.043 0.00 0.00 +0.078 C ATOM 8 O LIG 1 -2.797 2.953 -0.533 0.00 0.00 -0.481 OA ATOM 9 C LIG 1 -1.510 3.321 -0.835 0.00 0.00 +0.143 A ATOM 10 C LIG 1 -0.401 2.780 -0.156 0.00 0.00 +0.079 A ATOM 11 C LIG 1 0.840 3.429 -0.299 0.00 0.00 +0.027 A ATOM 12 C LIG 1 0.976 4.543 -1.129 0.00 0.00 +0.002 A ATOM 13 C LIG 1 -0.127 5.041 -1.820 0.00 0.00 +0.004 A ATOM 14 N LIG 1 -0.518 1.619 0.672 0.00 0.00 -0.262 N ATOM 15 C LIG 1 -1.372 4.440 -1.662 0.00 0.00 +0.047 A ATOM 16 C LIG 1 -1.419 0.591 0.412 0.00 0.00 +0.244 C ATOM 17 O LIG 1 -1.637 -0.330 1.211 0.00 0.00 -0.273 OA ENDROOT BRANCH 1 19 ATOM 18 C LIG 1 -1.899 -1.586 -2.109 0.00 0.00 +0.230 C ATOM 19 N LIG 1 -2.579 -0.774 -1.220 0.00 0.00 -0.299 N ATOM 20 H LIG 1 -2.967 -1.253 -0.408 0.00 0.00 +0.150 HD ATOM 21 O LIG 1 -1.014 -1.172 -2.855 0.00 0.00 -0.274 OA BRANCH 18 22 ATOM 22 C LIG 1 -2.324 -3.072 -2.067 0.00 0.00 +0.137 C ATOM 23 C LIG 1 -1.304 -3.823 -1.212 0.00 0.00 +0.034 C BRANCH 22 25 ATOM 24 C LIG 1 -2.810 -4.956 -3.556 0.00 0.00 +0.101 C ATOM 25 N LIG 1 -2.435 -3.553 -3.456 0.00 0.00 -0.309 NA ATOM 26 H LIG 1 -1.532 -3.399 -3.919 0.00 0.00 +0.122 HD ENDBRANCH 22 25 ENDBRANCH 18 22 ENDBRANCH 1 19 BRANCH 14 27 ATOM 27 C LIG 1 0.273 1.524 1.890 0.00 0.00 +0.152 C BRANCH 27 28 ATOM 28 C LIG 1 1.543 0.706 1.780 0.00 0.00 +0.014 A ATOM 29 C LIG 1 2.147 0.039 0.660 0.00 0.00 +0.006 A ATOM 30 C LIG 1 3.352 -0.535 1.101 0.00 0.00 +0.055 A ATOM 31 C LIG 1 4.243 -1.169 0.206 0.00 0.00 +0.027 A ATOM 32 C LIG 1 3.878 -1.292 -1.134 0.00 0.00 +0.002 A ATOM 33 C LIG 1 2.671 -0.779 -1.586 0.00 0.00 +0.001 A ATOM 34 N LIG 1 3.456 -0.296 2.468 0.00 0.00 -0.299 N ATOM 35 C LIG 1 1.814 -0.113 -0.706 0.00 0.00 +0.010 A ATOM 36 C LIG 1 2.397 0.493 2.860 0.00 0.00 +0.130 A BRANCH 34 37 ATOM 37 C LIG 1 4.537 -0.717 3.297 0.00 0.00 +0.065 A ATOM 38 C LIG 1 4.920 -2.066 3.387 0.00 0.00 +0.076 A ATOM 39 C LIG 1 6.038 -2.408 4.164 0.00 0.00 +0.021 A ATOM 40 C LIG 1 6.747 -1.428 4.858 0.00 0.00 +0.001 A ATOM 41 C LIG 1 6.340 -0.097 4.794 0.00 0.00 +0.002 A ATOM 42 C LIG 1 5.240 0.262 4.017 0.00 0.00 +0.027 A BRANCH 38 43 ATOM 43 C LIG 1 4.163 -3.137 2.802 0.00 0.00 +0.101 C ATOM 44 N LIG 1 3.562 -4.021 2.352 0.00 0.00 -0.191 NA ENDBRANCH 38 43 ENDBRANCH 34 37 BRANCH 36 45 ATOM 45 C LIG 1 2.188 0.972 4.188 0.00 0.00 +0.118 C ATOM 46 N LIG 1 2.017 1.409 5.249 0.00 0.00 -0.189 NA ENDBRANCH 36 45 ENDBRANCH 27 28 ENDBRANCH 14 27 TORSDOF 8