REMARK Name = BDB010652 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.390 -0.178 -0.094 0.00 0.00 +0.201 A ATOM 2 N LIG 1 0.047 -0.148 -0.434 0.00 0.00 -0.308 N ATOM 3 C LIG 1 -0.431 -1.440 -0.347 0.00 0.00 +0.115 A ATOM 4 C LIG 1 0.619 -2.141 0.228 0.00 0.00 +0.184 A ATOM 5 N LIG 1 0.567 -3.439 0.564 0.00 0.00 -0.203 NA ATOM 6 C LIG 1 -0.609 -4.001 0.283 0.00 0.00 +0.202 A ATOM 7 N LIG 1 -1.691 -3.418 -0.287 0.00 0.00 -0.222 NA ATOM 8 C LIG 1 -1.614 -2.111 -0.628 0.00 0.00 +0.102 A ATOM 9 N LIG 1 1.711 -1.349 0.402 0.00 0.00 -0.194 NA ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -0.771 -5.436 0.614 0.00 0.00 +0.220 A ATOM 11 N LIG 1 -1.932 -6.046 0.323 0.00 0.00 -0.269 N ATOM 12 H LIG 1 -2.742 -5.642 -0.115 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 -1.810 -7.322 0.713 0.00 0.00 +0.440 A ATOM 14 O LIG 1 -2.663 -8.187 0.603 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 -0.561 -7.492 1.257 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 0.094 -6.221 1.169 0.00 0.00 -0.051 NA ENDBRANCH 6 10 BRANCH 8 17 ATOM 17 C LIG 1 -2.777 -1.550 -1.294 0.00 0.00 +0.022 A ATOM 18 C LIG 1 -2.741 -1.143 -2.634 0.00 0.00 +0.033 A ATOM 19 C LIG 1 -3.885 -0.618 -3.231 0.00 0.00 +0.060 A ATOM 20 CL LIG 1 -3.850 -0.094 -4.864 0.00 0.00 -0.082 Cl ATOM 21 C LIG 1 -5.042 -0.522 -2.476 0.00 0.00 +0.130 A ATOM 22 N LIG 1 -5.125 -0.917 -1.184 0.00 0.00 -0.261 NA ATOM 23 C LIG 1 -4.000 -1.432 -0.632 0.00 0.00 +0.120 A ENDBRANCH 8 17 BRANCH 1 25 ATOM 24 C LIG 1 3.418 0.936 0.654 0.00 0.00 +0.165 C ATOM 25 N LIG 1 2.190 0.915 -0.187 0.00 0.00 -0.289 N ATOM 26 C LIG 1 2.568 1.397 -1.525 0.00 0.00 +0.109 C ATOM 27 C LIG 1 3.796 2.288 -1.302 0.00 0.00 +0.021 C ATOM 28 C LIG 1 4.039 2.267 0.204 0.00 0.00 +0.034 C BRANCH 24 32 ATOM 29 C LIG 1 6.690 -2.455 -0.919 0.00 0.00 +0.091 C ATOM 30 C LIG 1 5.838 -1.601 -0.072 0.00 0.00 +0.169 A ATOM 31 N LIG 1 5.007 -0.643 -0.593 0.00 0.00 -0.195 NA ATOM 32 C LIG 1 4.429 -0.168 0.493 0.00 0.00 +0.248 A ATOM 33 O LIG 1 4.891 -0.738 1.645 0.00 0.00 -0.336 OA ATOM 34 N LIG 1 5.845 -1.684 1.264 0.00 0.00 -0.062 NA ENDBRANCH 24 32 ENDBRANCH 1 25 BRANCH 2 35 ATOM 35 C LIG 1 -0.737 1.050 -0.680 0.00 0.00 +0.128 C BRANCH 35 36 ATOM 36 C LIG 1 -1.694 1.432 0.470 0.00 0.00 +0.009 C ATOM 37 C LIG 1 -2.723 2.457 -0.050 0.00 0.00 +0.005 C ATOM 38 C LIG 1 -3.284 3.315 1.077 0.00 0.00 +0.003 C ATOM 39 C LIG 1 -2.183 4.170 1.727 0.00 0.00 -0.014 C ATOM 40 C LIG 1 -2.602 4.581 3.139 0.00 0.00 +0.007 C ATOM 41 C LIG 1 -0.813 3.467 1.728 0.00 0.00 +0.003 C ATOM 42 C LIG 1 -0.948 1.947 1.720 0.00 0.00 +0.005 C ENDBRANCH 35 36 ENDBRANCH 2 35 TORSDOF 6