REMARK Name = BDB042170 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.608 -0.792 1.637 0.00 0.00 -0.290 NA ATOM 2 C LIG 1 -1.708 -1.623 2.176 0.00 0.00 +0.071 C ATOM 3 C LIG 1 -3.047 -0.883 1.863 0.00 0.00 +0.104 C ATOM 4 N LIG 1 -3.307 -0.718 0.405 0.00 0.00 -0.289 NA ATOM 5 C LIG 1 -2.060 -0.241 -0.258 0.00 0.00 +0.104 C ATOM 6 C LIG 1 -1.614 -2.941 1.395 0.00 0.00 +0.022 C ATOM 7 C LIG 1 -0.995 -2.536 0.055 0.00 0.00 +0.022 C ATOM 8 C LIG 1 -0.782 -1.021 0.184 0.00 0.00 +0.071 C ENDROOT BRANCH 1 9 ATOM 9 C LIG 1 0.708 -1.179 2.156 0.00 0.00 +0.120 C BRANCH 9 16 ATOM 10 N LIG 1 5.668 1.311 -0.346 0.00 0.00 -0.282 N ATOM 11 C LIG 1 4.951 2.239 0.396 0.00 0.00 +0.248 C ATOM 12 O LIG 1 5.214 3.412 0.580 0.00 0.00 -0.270 OA ATOM 13 C LIG 1 3.781 1.537 0.936 0.00 0.00 +0.042 A ATOM 14 C LIG 1 3.870 0.197 0.563 0.00 0.00 -0.018 A ATOM 15 C LIG 1 2.888 -0.702 0.946 0.00 0.00 +0.010 A ATOM 16 C LIG 1 1.805 -0.229 1.711 0.00 0.00 -0.033 A ATOM 17 C LIG 1 1.742 1.139 2.075 0.00 0.00 +0.005 A ATOM 18 C LIG 1 2.738 2.037 1.688 0.00 0.00 +0.014 A ATOM 19 C LIG 1 5.115 -0.032 -0.227 0.00 0.00 +0.144 C BRANCH 10 26 ATOM 20 O LIG 1 10.816 0.605 -2.079 0.00 0.00 -0.275 OA ATOM 21 C LIG 1 9.708 0.991 -1.720 0.00 0.00 +0.219 C ATOM 22 N LIG 1 9.380 1.066 -0.391 0.00 0.00 -0.255 N ATOM 23 H LIG 1 10.085 0.701 0.237 0.00 0.00 +0.158 HD ATOM 24 C LIG 1 8.101 1.061 0.120 0.00 0.00 +0.240 C ATOM 25 O LIG 1 7.891 0.644 1.257 0.00 0.00 -0.273 OA ATOM 26 C LIG 1 7.014 1.587 -0.833 0.00 0.00 +0.163 C ATOM 27 C LIG 1 7.258 1.015 -2.226 0.00 0.00 +0.041 C ATOM 28 C LIG 1 8.645 1.422 -2.703 0.00 0.00 +0.098 C ENDBRANCH 10 26 ENDBRANCH 9 16 ENDBRANCH 1 9 BRANCH 4 29 ATOM 29 C LIG 1 -4.449 0.209 0.153 0.00 0.00 +0.117 C BRANCH 29 30 ATOM 30 C LIG 1 -5.747 -0.213 0.857 0.00 0.00 -0.026 A ATOM 31 C LIG 1 -6.231 -1.531 0.791 0.00 0.00 +0.005 A ATOM 32 C LIG 1 -7.422 -1.889 1.425 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -8.150 -0.933 2.130 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -7.690 0.380 2.200 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -6.499 0.740 1.566 0.00 0.00 +0.005 A ENDBRANCH 29 30 BRANCH 29 36 ATOM 36 C LIG 1 -4.727 0.446 -1.338 0.00 0.00 -0.026 A ATOM 37 C LIG 1 -4.925 1.754 -1.814 0.00 0.00 +0.005 A ATOM 38 C LIG 1 -5.195 1.989 -3.163 0.00 0.00 +0.000 A ATOM 39 C LIG 1 -5.276 0.923 -4.056 0.00 0.00 +0.000 A ATOM 40 C LIG 1 -5.090 -0.380 -3.602 0.00 0.00 +0.000 A ATOM 41 C LIG 1 -4.820 -0.618 -2.253 0.00 0.00 +0.005 A ENDBRANCH 29 36 ENDBRANCH 4 29 TORSDOF 6