REMARK Name = BDB022815 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.115 -3.942 0.726 0.00 0.00 +0.014 C ATOM 2 C LIG 1 -0.410 -2.520 0.227 0.00 0.00 -0.001 C ATOM 3 C LIG 1 -0.926 -2.490 -1.229 0.00 0.00 +0.151 C ATOM 4 C LIG 1 -1.694 -1.165 -1.328 0.00 0.00 +0.166 C ATOM 5 C LIG 1 -2.460 -1.115 0.005 0.00 0.00 +0.120 C ATOM 6 C LIG 1 -1.604 -1.910 1.018 0.00 0.00 +0.037 C ENDROOT BRANCH 5 7 ATOM 7 N LIG 1 -2.783 0.227 0.466 0.00 0.00 -0.326 N ATOM 8 C LIG 1 -4.034 0.627 0.882 0.00 0.00 +0.146 A ATOM 9 C LIG 1 -3.957 1.962 1.257 0.00 0.00 +0.058 A ATOM 10 C LIG 1 -5.142 2.561 1.708 0.00 0.00 +0.129 A ATOM 11 N LIG 1 -6.268 1.825 1.759 0.00 0.00 -0.220 NA ATOM 12 C LIG 1 -6.203 0.539 1.362 0.00 0.00 +0.225 A ATOM 13 C LIG 1 -2.609 2.368 1.068 0.00 0.00 +0.032 A ATOM 14 N LIG 1 -5.134 -0.143 0.921 0.00 0.00 -0.218 NA ATOM 15 C LIG 1 -1.906 1.279 0.597 0.00 0.00 +0.089 A BRANCH 10 16 ATOM 16 N LIG 1 -5.224 3.880 2.134 0.00 0.00 -0.343 N ATOM 17 H LIG 1 -4.370 4.246 2.532 0.00 0.00 +0.144 HD ATOM 18 H LIG 1 -6.070 4.023 2.673 0.00 0.00 +0.144 HD ENDBRANCH 10 16 ENDBRANCH 5 7 BRANCH 3 19 ATOM 19 O LIG 1 -1.833 -3.574 -1.464 0.00 0.00 -0.389 OA ATOM 20 H LIG 1 -2.485 -3.241 -2.115 0.00 0.00 +0.210 HD ENDBRANCH 3 19 BRANCH 4 21 ATOM 21 O LIG 1 -2.574 -1.208 -2.454 0.00 0.00 -0.387 OA ATOM 22 H LIG 1 -2.062 -0.918 -3.230 0.00 0.00 +0.210 HD ENDBRANCH 4 21 BRANCH 2 23 ATOM 23 C LIG 1 0.842 -1.618 0.422 0.00 0.00 +0.015 C BRANCH 23 24 ATOM 24 C LIG 1 2.115 -2.105 -0.284 0.00 0.00 +0.056 C BRANCH 24 25 ATOM 25 C LIG 1 3.169 -1.026 -0.284 0.00 0.00 +0.044 A ATOM 26 N LIG 1 2.961 0.011 -1.133 0.00 0.00 -0.232 NA ATOM 27 C LIG 1 3.843 1.011 -1.185 0.00 0.00 +0.162 A ATOM 28 C LIG 1 4.986 1.004 -0.366 0.00 0.00 +0.019 A ATOM 29 C LIG 1 5.886 2.072 -0.451 0.00 0.00 +0.015 A ATOM 30 C LIG 1 5.622 3.105 -1.338 0.00 0.00 +0.044 A ATOM 31 C LIG 1 4.470 3.037 -2.100 0.00 0.00 +0.119 A ATOM 32 C LIG 1 5.193 -0.068 0.511 0.00 0.00 +0.013 A ATOM 33 N LIG 1 3.603 2.015 -2.031 0.00 0.00 -0.213 NA ATOM 34 C LIG 1 4.269 -1.101 0.555 0.00 0.00 +0.024 A BRANCH 31 35 ATOM 35 N LIG 1 4.178 4.040 -3.022 0.00 0.00 -0.343 N ATOM 36 H LIG 1 3.278 3.807 -3.438 0.00 0.00 +0.144 HD ATOM 37 H LIG 1 4.165 4.957 -2.591 0.00 0.00 +0.144 HD ENDBRANCH 31 35 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 2 23 TORSDOF 8