REMARK Name = BDB057987 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.355 -1.861 0.403 0.00 0.00 +0.094 A ATOM 2 C LIG 1 -0.893 -1.426 -0.018 0.00 0.00 +0.097 A ATOM 3 N LIG 1 -1.814 -2.333 0.512 0.00 0.00 -0.229 N ATOM 4 N LIG 1 -1.181 -3.381 1.118 0.00 0.00 -0.157 NA ATOM 5 C LIG 1 0.135 -3.116 1.016 0.00 0.00 +0.191 A ENDROOT BRANCH 2 6 ATOM 6 C LIG 1 -1.187 -0.255 -0.840 0.00 0.00 +0.003 A ATOM 7 C LIG 1 -1.588 -0.406 -2.169 0.00 0.00 +0.013 A ATOM 8 C LIG 1 -1.836 0.722 -2.956 0.00 0.00 +0.046 A ATOM 9 C LIG 1 -1.675 2.010 -2.436 0.00 0.00 +0.121 A ATOM 10 C LIG 1 -1.266 2.161 -1.112 0.00 0.00 +0.046 A ATOM 11 C LIG 1 -1.017 1.034 -0.319 0.00 0.00 +0.013 A BRANCH 9 12 ATOM 12 O LIG 1 -1.957 3.011 -3.319 0.00 0.00 -0.489 OA BRANCH 12 13 ATOM 13 C LIG 1 -1.715 4.371 -2.944 0.00 0.00 +0.167 C ATOM 14 C LIG 1 -2.944 4.945 -2.244 0.00 0.00 +0.051 C ATOM 15 C LIG 1 -1.445 5.140 -4.236 0.00 0.00 +0.051 C ENDBRANCH 12 13 ENDBRANCH 9 12 ENDBRANCH 2 6 BRANCH 3 16 ATOM 16 C LIG 1 -3.249 -2.321 0.520 0.00 0.00 +0.066 A ATOM 17 C LIG 1 -4.003 -1.188 0.190 0.00 0.00 +0.031 A ATOM 18 C LIG 1 -5.402 -1.232 0.217 0.00 0.00 +0.048 A ATOM 19 C LIG 1 -6.064 -2.397 0.595 0.00 0.00 +0.129 A ATOM 20 C LIG 1 -5.331 -3.537 0.918 0.00 0.00 +0.048 A ATOM 21 C LIG 1 -3.933 -3.495 0.893 0.00 0.00 +0.031 A BRANCH 19 22 ATOM 22 O LIG 1 -7.439 -2.373 0.565 0.00 0.00 -0.456 OA BRANCH 22 23 ATOM 23 C LIG 1 -8.106 -2.945 1.624 0.00 0.00 +0.128 A ATOM 24 C LIG 1 -7.803 -2.644 2.954 0.00 0.00 +0.046 A ATOM 25 C LIG 1 -8.542 -3.232 3.982 0.00 0.00 +0.004 A ATOM 26 C LIG 1 -9.589 -4.104 3.680 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -9.905 -4.383 2.350 0.00 0.00 +0.004 A ATOM 28 C LIG 1 -9.168 -3.798 1.320 0.00 0.00 +0.046 A ENDBRANCH 22 23 ENDBRANCH 19 22 ENDBRANCH 3 16 BRANCH 1 30 ATOM 29 C LIG 1 2.571 -1.149 1.078 0.00 0.00 +0.248 C ATOM 30 N LIG 1 1.532 -1.164 0.162 0.00 0.00 -0.278 N ATOM 31 H LIG 1 1.488 -0.400 -0.501 0.00 0.00 +0.155 HD ATOM 32 O LIG 1 2.499 -1.601 2.216 0.00 0.00 -0.270 OA BRANCH 29 36 ATOM 33 C LIG 1 6.112 1.008 -0.067 0.00 0.00 +0.121 A ATOM 34 C LIG 1 5.281 0.462 -1.049 0.00 0.00 +0.046 A ATOM 35 C LIG 1 4.129 -0.249 -0.699 0.00 0.00 +0.016 A ATOM 36 C LIG 1 3.792 -0.408 0.650 0.00 0.00 +0.037 A ATOM 37 C LIG 1 4.633 0.126 1.634 0.00 0.00 +0.016 A ATOM 38 C LIG 1 5.785 0.835 1.278 0.00 0.00 +0.046 A BRANCH 33 39 ATOM 39 O LIG 1 7.200 1.678 -0.551 0.00 0.00 -0.492 OA BRANCH 39 40 ATOM 40 C LIG 1 8.139 2.176 0.404 0.00 0.00 +0.232 C BRANCH 40 42 ATOM 41 C LIG 1 10.052 1.827 -1.219 0.00 0.00 +0.010 C ATOM 42 C LIG 1 9.305 2.838 -0.346 0.00 0.00 +0.020 C ATOM 43 C LIG 1 10.266 3.500 0.639 0.00 0.00 +0.010 C ENDBRANCH 40 42 ENDBRANCH 39 40 ENDBRANCH 33 39 ENDBRANCH 29 36 ENDBRANCH 1 30 BRANCH 5 44 ATOM 44 C LIG 1 1.091 -4.150 1.440 0.00 0.00 +0.359 C ATOM 45 O LIG 1 2.261 -4.225 1.094 0.00 0.00 -0.243 OA BRANCH 44 46 ATOM 46 O LIG 1 0.493 -5.117 2.199 0.00 0.00 -0.476 OA ATOM 47 H LIG 1 -0.458 -4.869 2.255 0.00 0.00 +0.295 HD ENDBRANCH 44 46 ENDBRANCH 5 44 TORSDOF 13