REMARK Name = BDB023476 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.445 -0.242 0.337 0.00 0.00 +0.192 C ATOM 2 N LIG 1 -3.298 1.210 0.420 0.00 0.00 -0.256 N ATOM 3 C LIG 1 -1.974 1.604 0.350 0.00 0.00 +0.250 C ATOM 4 O LIG 1 -1.500 2.716 0.488 0.00 0.00 -0.270 OA ATOM 5 C LIG 1 -1.168 0.400 0.133 0.00 0.00 +0.045 A ATOM 6 C LIG 1 0.202 0.298 -0.037 0.00 0.00 +0.020 A ATOM 7 C LIG 1 0.768 -0.980 -0.202 0.00 0.00 -0.014 A ATOM 8 C LIG 1 -0.104 -2.102 -0.210 0.00 0.00 +0.007 A ATOM 9 C LIG 1 -1.489 -1.972 -0.032 0.00 0.00 +0.009 A ATOM 10 C LIG 1 -2.014 -0.703 0.146 0.00 0.00 +0.019 A ENDROOT BRANCH 1 11 ATOM 11 C LIG 1 -4.299 -0.695 -0.860 0.00 0.00 +0.007 A ATOM 12 C LIG 1 -5.198 -1.774 -0.743 0.00 0.00 +0.010 A ATOM 13 C LIG 1 -5.962 -2.197 -1.834 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -5.835 -1.553 -3.061 0.00 0.00 +0.041 A ATOM 15 CL LIG 1 -6.784 -2.067 -4.400 0.00 0.00 -0.084 Cl ATOM 16 C LIG 1 -4.945 -0.495 -3.210 0.00 0.00 +0.020 A ATOM 17 C LIG 1 -4.175 -0.077 -2.120 0.00 0.00 +0.010 A ENDBRANCH 1 11 BRANCH 1 19 ATOM 18 C LIG 1 -3.263 -0.662 2.730 0.00 0.00 +0.197 C ATOM 19 O LIG 1 -4.051 -0.712 1.550 0.00 0.00 -0.351 OA ENDBRANCH 1 19 BRANCH 7 20 ATOM 20 C LIG 1 2.286 -1.145 -0.415 0.00 0.00 +0.101 C ATOM 21 C LIG 1 2.632 -0.658 -1.827 0.00 0.00 +0.048 C BRANCH 20 22 ATOM 22 O LIG 1 2.604 -2.547 -0.376 0.00 0.00 -0.383 OA ATOM 23 H LIG 1 2.550 -2.820 0.556 0.00 0.00 +0.211 HD ENDBRANCH 20 22 BRANCH 20 24 ATOM 24 C LIG 1 3.100 -0.409 0.717 0.00 0.00 +0.123 C BRANCH 24 25 ATOM 25 N LIG 1 4.571 -0.388 0.730 0.00 0.00 -0.297 NA ATOM 26 C LIG 1 5.253 -1.657 0.478 0.00 0.00 +0.100 C ATOM 27 C LIG 1 6.783 -1.597 0.762 0.00 0.00 +0.100 C ATOM 28 N LIG 1 7.419 -0.256 0.704 0.00 0.00 -0.298 NA ATOM 29 C LIG 1 6.691 0.559 -0.287 0.00 0.00 +0.100 C ATOM 30 C LIG 1 5.172 0.725 -0.018 0.00 0.00 +0.100 C BRANCH 28 31 ATOM 31 C LIG 1 7.446 0.354 2.047 0.00 0.00 +0.112 C BRANCH 31 32 ATOM 32 C LIG 1 8.181 1.701 2.127 0.00 0.00 +0.171 C BRANCH 32 33 ATOM 33 O LIG 1 8.239 2.161 3.478 0.00 0.00 -0.394 OA ATOM 34 H LIG 1 7.321 2.281 3.782 0.00 0.00 +0.209 HD ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 28 31 ENDBRANCH 24 25 ENDBRANCH 20 24 ENDBRANCH 7 20 BRANCH 2 35 ATOM 35 C LIG 1 -4.350 2.113 0.868 0.00 0.00 +0.166 C BRANCH 35 36 ATOM 36 C LIG 1 -5.585 2.137 -0.007 0.00 0.00 +0.059 A ATOM 37 N LIG 1 -5.525 2.867 -1.153 0.00 0.00 -0.257 NA ATOM 38 C LIG 1 -6.617 2.854 -1.960 0.00 0.00 +0.131 A ATOM 39 C LIG 1 -7.776 2.149 -1.677 0.00 0.00 +0.059 A ATOM 40 CL LIG 1 -9.113 2.170 -2.751 0.00 0.00 -0.082 Cl ATOM 41 C LIG 1 -7.831 1.416 -0.496 0.00 0.00 +0.023 A ATOM 42 C LIG 1 -6.722 1.408 0.352 0.00 0.00 +0.026 A ENDBRANCH 35 36 ENDBRANCH 2 35 TORSDOF 11