REMARK Name = BDB042087 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.267 0.261 -0.809 0.00 0.00 -0.298 NA ATOM 2 C LIG 1 -1.126 0.633 -1.072 0.00 0.00 +0.091 C ATOM 3 C LIG 1 -1.725 -0.697 -1.564 0.00 0.00 -0.013 C ATOM 4 C LIG 1 -3.043 -0.492 -2.345 0.00 0.00 +0.023 C ATOM 5 C LIG 1 -4.308 -0.700 -1.494 0.00 0.00 +0.086 C ATOM 6 N LIG 1 -4.065 -0.295 -0.115 0.00 0.00 -0.292 NA ATOM 7 C LIG 1 -3.088 -1.167 0.549 0.00 0.00 +0.086 C ATOM 8 C LIG 1 -1.989 -1.675 -0.399 0.00 0.00 +0.023 C ATOM 9 C LIG 1 -0.593 -1.217 -2.467 0.00 0.00 +0.023 C ATOM 10 C LIG 1 0.686 -0.545 -1.959 0.00 0.00 +0.085 C ENDROOT BRANCH 1 11 ATOM 11 C LIG 1 1.118 1.426 -0.567 0.00 0.00 +0.119 C BRANCH 11 18 ATOM 12 N LIG 1 7.146 0.708 -0.119 0.00 0.00 -0.282 N ATOM 13 C LIG 1 6.479 0.077 0.917 0.00 0.00 +0.248 C ATOM 14 O LIG 1 6.945 -0.596 1.814 0.00 0.00 -0.270 OA ATOM 15 C LIG 1 5.048 0.331 0.720 0.00 0.00 +0.042 A ATOM 16 C LIG 1 4.893 1.037 -0.470 0.00 0.00 -0.018 A ATOM 17 C LIG 1 3.632 1.403 -0.909 0.00 0.00 +0.010 A ATOM 18 C LIG 1 2.519 1.047 -0.126 0.00 0.00 -0.033 A ATOM 19 C LIG 1 2.705 0.327 1.081 0.00 0.00 +0.005 A ATOM 20 C LIG 1 3.980 -0.040 1.513 0.00 0.00 +0.014 A ATOM 21 C LIG 1 6.225 1.258 -1.103 0.00 0.00 +0.144 C BRANCH 12 28 ATOM 22 O LIG 1 10.972 -1.986 1.825 0.00 0.00 -0.275 OA ATOM 23 C LIG 1 10.254 -1.206 1.203 0.00 0.00 +0.219 C ATOM 24 N LIG 1 9.740 -1.559 -0.017 0.00 0.00 -0.255 N ATOM 25 H LIG 1 9.938 -2.505 -0.312 0.00 0.00 +0.158 HD ATOM 26 C LIG 1 8.907 -0.840 -0.834 0.00 0.00 +0.240 C ATOM 27 O LIG 1 8.425 -1.352 -1.845 0.00 0.00 -0.273 OA ATOM 28 C LIG 1 8.571 0.589 -0.406 0.00 0.00 +0.163 C ATOM 29 C LIG 1 9.511 1.142 0.663 0.00 0.00 +0.041 C ATOM 30 C LIG 1 9.886 0.150 1.748 0.00 0.00 +0.098 C ENDBRANCH 12 28 ENDBRANCH 11 18 ENDBRANCH 1 11 BRANCH 6 31 ATOM 31 C LIG 1 -5.268 -0.027 0.713 0.00 0.00 +0.117 C BRANCH 31 32 ATOM 32 C LIG 1 -5.910 1.351 0.440 0.00 0.00 -0.026 A ATOM 33 C LIG 1 -7.144 1.690 1.030 0.00 0.00 +0.005 A ATOM 34 C LIG 1 -7.723 2.946 0.831 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -7.070 3.900 0.056 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -5.834 3.602 -0.510 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -5.256 2.345 -0.311 0.00 0.00 +0.005 A ENDBRANCH 31 32 BRANCH 31 38 ATOM 38 C LIG 1 -6.266 -1.195 0.756 0.00 0.00 -0.026 A ATOM 39 C LIG 1 -7.220 -1.397 -0.257 0.00 0.00 +0.005 A ATOM 40 C LIG 1 -8.117 -2.466 -0.196 0.00 0.00 +0.000 A ATOM 41 C LIG 1 -8.075 -3.350 0.878 0.00 0.00 +0.000 A ATOM 42 C LIG 1 -7.140 -3.167 1.893 0.00 0.00 +0.000 A ATOM 43 C LIG 1 -6.244 -2.097 1.834 0.00 0.00 +0.005 A ENDBRANCH 31 38 ENDBRANCH 6 31 TORSDOF 6