REMARK Name = BDB029685 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.070 1.727 -2.879 0.00 0.00 -0.295 NA ATOM 2 C LIG 1 0.779 2.485 -1.653 0.00 0.00 +0.103 C ATOM 3 C LIG 1 0.166 1.662 -0.494 0.00 0.00 +0.120 C ATOM 4 N LIG 1 -1.046 0.948 -0.929 0.00 0.00 -0.326 N ATOM 5 C LIG 1 -1.144 0.628 -2.364 0.00 0.00 +0.120 C ATOM 6 C LIG 1 0.264 0.502 -2.995 0.00 0.00 +0.103 C ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 -2.046 0.597 -0.042 0.00 0.00 +0.048 A ATOM 8 C LIG 1 -3.345 0.263 -0.435 0.00 0.00 +0.136 A ATOM 9 N LIG 1 -4.367 -0.095 0.387 0.00 0.00 -0.238 NA ATOM 10 C LIG 1 -4.123 -0.133 1.703 0.00 0.00 +0.127 A ATOM 11 C LIG 1 -2.871 0.179 2.215 0.00 0.00 +0.046 A ATOM 12 C LIG 1 -1.841 0.543 1.339 0.00 0.00 +0.028 A BRANCH 10 13 ATOM 13 N LIG 1 -5.115 -0.489 2.618 0.00 0.00 -0.236 N ATOM 14 H LIG 1 -4.877 -0.501 3.596 0.00 0.00 +0.160 HD ATOM 15 C LIG 1 -6.415 -0.836 2.384 0.00 0.00 +0.406 C ATOM 16 O LIG 1 -7.159 -1.116 3.321 0.00 0.00 -0.226 OA BRANCH 15 17 ATOM 17 O LIG 1 -6.806 -0.841 1.087 0.00 0.00 -0.442 OA BRANCH 17 18 ATOM 18 C LIG 1 -8.180 -1.217 0.866 0.00 0.00 +0.229 C ATOM 19 C LIG 1 -8.723 -0.966 -0.544 0.00 0.00 +0.207 C ATOM 20 O LIG 1 -9.879 -0.263 -0.024 0.00 0.00 -0.372 OA ATOM 21 C LIG 1 -9.272 -0.228 1.292 0.00 0.00 +0.207 C ENDBRANCH 17 18 ENDBRANCH 15 17 ENDBRANCH 10 13 ENDBRANCH 4 7 BRANCH 1 22 ATOM 22 C LIG 1 2.486 1.567 -3.212 0.00 0.00 +0.121 C BRANCH 22 32 ATOM 23 C LIG 1 6.239 -1.175 1.363 0.00 0.00 +0.019 A ATOM 24 C LIG 1 6.122 0.290 1.667 0.00 0.00 +0.252 A ATOM 25 O LIG 1 6.665 0.797 2.643 0.00 0.00 -0.268 OA ATOM 26 N LIG 1 5.375 1.050 0.803 0.00 0.00 -0.321 N ATOM 27 H LIG 1 5.316 2.035 1.021 0.00 0.00 +0.169 HD ATOM 28 C LIG 1 4.721 0.519 -0.314 0.00 0.00 +0.068 A ATOM 29 C LIG 1 4.816 -0.842 -0.592 0.00 0.00 +0.088 A ATOM 30 N LIG 1 4.220 -1.433 -1.648 0.00 0.00 -0.253 NA ATOM 31 C LIG 1 3.493 -0.624 -2.454 0.00 0.00 +0.116 A ATOM 32 C LIG 1 3.322 0.748 -2.259 0.00 0.00 -0.013 A ATOM 33 C LIG 1 3.968 1.326 -1.159 0.00 0.00 +0.034 A ATOM 34 C LIG 1 5.603 -1.690 0.295 0.00 0.00 +0.038 A BRANCH 23 36 ATOM 35 C LIG 1 8.547 -1.859 2.084 0.00 0.00 +0.009 C ATOM 36 C LIG 1 7.050 -2.013 2.312 0.00 0.00 +0.037 C ENDBRANCH 23 36 ENDBRANCH 22 32 ENDBRANCH 1 22 TORSDOF 7