REMARK Name = BDB010727 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.811 -0.236 -0.183 0.00 0.00 -0.306 N ATOM 2 C LIG 1 -1.039 1.010 0.378 0.00 0.00 +0.116 A ATOM 3 C LIG 1 -2.026 0.777 1.324 0.00 0.00 +0.184 A ATOM 4 N LIG 1 -2.535 1.713 2.140 0.00 0.00 -0.202 NA ATOM 5 C LIG 1 -1.993 2.920 1.957 0.00 0.00 +0.220 A ATOM 6 N LIG 1 -1.042 3.257 1.060 0.00 0.00 -0.221 NA ATOM 7 N LIG 1 -2.433 -0.518 1.319 0.00 0.00 -0.194 NA ATOM 8 C LIG 1 -0.551 2.304 0.237 0.00 0.00 +0.101 A ATOM 9 C LIG 1 -1.717 -1.113 0.398 0.00 0.00 +0.201 A ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -2.496 4.002 2.828 0.00 0.00 +0.287 A ATOM 11 O LIG 1 -1.939 5.226 2.628 0.00 0.00 -0.385 OA ATOM 12 C LIG 1 -2.563 6.023 3.535 0.00 0.00 +0.436 A ATOM 13 O LIG 1 -2.362 7.213 3.699 0.00 0.00 -0.221 OA ATOM 14 N LIG 1 -3.443 5.224 4.209 0.00 0.00 -0.208 N ATOM 15 H LIG 1 -4.060 5.524 4.952 0.00 0.00 +0.195 HD ATOM 16 N LIG 1 -3.401 3.942 3.761 0.00 0.00 -0.127 NA ENDBRANCH 5 10 BRANCH 8 17 ATOM 17 C LIG 1 0.439 2.748 -0.732 0.00 0.00 +0.004 A ATOM 18 C LIG 1 1.769 2.968 -0.343 0.00 0.00 +0.030 A ATOM 19 C LIG 1 2.718 3.379 -1.279 0.00 0.00 +0.042 A ATOM 20 CL LIG 1 4.352 3.606 -0.791 0.00 0.00 -0.084 Cl ATOM 21 C LIG 1 2.357 3.593 -2.607 0.00 0.00 +0.020 A ATOM 22 C LIG 1 1.034 3.401 -3.003 0.00 0.00 +0.002 A ATOM 23 C LIG 1 0.081 2.984 -2.071 0.00 0.00 +0.010 A ENDBRANCH 8 17 BRANCH 9 24 ATOM 24 N LIG 1 -1.818 -2.418 0.015 0.00 0.00 -0.294 N ATOM 25 C LIG 1 -3.187 -2.889 -0.402 0.00 0.00 +0.099 C ATOM 26 C LIG 1 -3.874 -1.951 -1.393 0.00 0.00 +0.030 C ATOM 27 C LIG 1 -4.099 -3.182 0.811 0.00 0.00 +0.182 C ATOM 28 O LIG 1 -3.499 -4.154 1.682 0.00 0.00 -0.376 OA ATOM 29 C LIG 1 -2.247 -3.657 2.173 0.00 0.00 +0.179 C ATOM 30 C LIG 1 -1.268 -3.378 1.021 0.00 0.00 +0.136 C ENDBRANCH 9 24 BRANCH 1 32 ATOM 31 C LIG 1 -0.472 -1.026 -2.504 0.00 0.00 +0.031 C ATOM 32 C LIG 1 0.196 -0.566 -1.202 0.00 0.00 +0.091 C BRANCH 32 33 ATOM 33 C LIG 1 1.327 -1.514 -0.691 0.00 0.00 +0.012 C ATOM 34 C LIG 1 1.923 -0.996 0.643 0.00 0.00 +0.006 C ATOM 35 C LIG 1 3.356 -1.468 0.858 0.00 0.00 +0.003 C ATOM 36 C LIG 1 4.292 -0.893 -0.217 0.00 0.00 -0.014 C ATOM 37 C LIG 1 5.569 -1.730 -0.305 0.00 0.00 +0.007 C ATOM 38 C LIG 1 3.602 -0.771 -1.588 0.00 0.00 +0.003 C ATOM 39 C LIG 1 2.445 -1.754 -1.736 0.00 0.00 +0.006 C ENDBRANCH 32 33 ENDBRANCH 1 32 TORSDOF 5