REMARK Name = BDB060212 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.699 -0.463 -1.625 0.00 0.00 +0.251 C ATOM 2 N LIG 1 2.620 0.062 -0.932 0.00 0.00 -0.267 N ATOM 3 C LIG 1 1.298 0.131 -1.412 0.00 0.00 +0.042 A ATOM 4 C LIG 1 0.774 -0.379 -2.589 0.00 0.00 +0.024 A ATOM 5 C LIG 1 -0.585 -0.192 -2.855 0.00 0.00 +0.004 A ATOM 6 C LIG 1 -1.400 0.499 -1.948 0.00 0.00 +0.025 A ATOM 7 C LIG 1 -0.861 1.010 -0.762 0.00 0.00 +0.057 A ATOM 8 C LIG 1 0.489 0.820 -0.506 0.00 0.00 -0.002 A ATOM 9 C LIG 1 1.295 1.346 0.640 0.00 0.00 +0.058 C ATOM 10 C LIG 1 2.647 0.661 0.417 0.00 0.00 +0.119 C ATOM 11 O LIG 1 3.691 -0.855 -2.789 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 14 ATOM 12 C LIG 1 6.391 -1.410 0.851 0.00 0.00 +0.121 A ATOM 13 C LIG 1 5.159 -1.353 0.197 0.00 0.00 +0.058 A ATOM 14 C LIG 1 4.995 -0.523 -0.915 0.00 0.00 +0.041 A ATOM 15 C LIG 1 6.066 0.225 -1.406 0.00 0.00 +0.013 A ATOM 16 C LIG 1 7.297 0.169 -0.754 0.00 0.00 +0.004 A ATOM 17 C LIG 1 7.457 -0.643 0.375 0.00 0.00 +0.045 A BRANCH 12 19 ATOM 18 C LIG 1 7.666 -2.375 2.612 0.00 0.00 +0.277 C ATOM 19 O LIG 1 6.423 -2.246 1.933 0.00 0.00 -0.495 OA ENDBRANCH 12 19 ENDBRANCH 1 14 BRANCH 7 20 ATOM 20 N LIG 1 -1.670 1.724 0.175 0.00 0.00 -0.192 N BRANCH 20 21 ATOM 21 S LIG 1 -2.433 0.852 1.432 0.00 0.00 +0.076 S ATOM 22 O LIG 1 -3.126 1.806 2.273 0.00 0.00 -0.150 OA ATOM 23 O LIG 1 -1.463 -0.032 2.045 0.00 0.00 -0.150 OA BRANCH 21 24 ATOM 24 C LIG 1 -3.679 -0.167 0.585 0.00 0.00 +0.115 A ATOM 25 C LIG 1 -5.007 0.310 0.414 0.00 0.00 -0.023 A ATOM 26 C LIG 1 -5.557 1.581 1.010 0.00 0.00 +0.046 C ATOM 27 C LIG 1 -5.933 -0.484 -0.295 0.00 0.00 +0.008 A ATOM 28 C LIG 1 -5.589 -1.731 -0.812 0.00 0.00 -0.050 A ATOM 29 C LIG 1 -6.606 -2.568 -1.530 0.00 0.00 +0.044 C ATOM 30 C LIG 1 -4.310 -2.226 -0.566 0.00 0.00 +0.008 A ATOM 31 C LIG 1 -3.345 -1.474 0.134 0.00 0.00 -0.023 A ATOM 32 C LIG 1 -2.039 -2.177 0.410 0.00 0.00 +0.046 C ENDBRANCH 21 24 ENDBRANCH 20 21 BRANCH 20 33 ATOM 33 C LIG 1 -2.325 2.951 -0.320 0.00 0.00 +0.251 C BRANCH 33 34 ATOM 34 C LIG 1 -2.277 4.057 0.710 0.00 0.00 +0.324 C ATOM 35 O LIG 1 -1.346 4.336 1.449 0.00 0.00 -0.249 OA BRANCH 34 36 ATOM 36 O LIG 1 -3.397 4.812 0.718 0.00 0.00 -0.479 OA ATOM 37 H LIG 1 -3.240 5.438 1.457 0.00 0.00 +0.295 HD ENDBRANCH 34 36 ENDBRANCH 33 34 ENDBRANCH 20 33 ENDBRANCH 7 20 TORSDOF 8