REMARK Name = BDB034231 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.343 0.252 -1.074 0.00 0.00 +0.121 A ATOM 2 C LIG 1 1.460 -0.549 -0.813 0.00 0.00 +0.051 A ATOM 3 C LIG 1 2.599 0.058 -0.305 0.00 0.00 -0.015 A ATOM 4 C LIG 1 3.919 -0.540 0.047 0.00 0.00 +0.145 C ATOM 5 N LIG 1 4.654 0.588 0.593 0.00 0.00 -0.279 N ATOM 6 C LIG 1 3.950 1.778 0.449 0.00 0.00 +0.248 C ATOM 7 O LIG 1 4.331 2.907 0.693 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 2.625 1.431 -0.074 0.00 0.00 +0.042 A ATOM 9 C LIG 1 1.548 2.250 -0.337 0.00 0.00 +0.017 A ATOM 10 C LIG 1 0.397 1.643 -0.845 0.00 0.00 +0.046 A ENDROOT BRANCH 5 11 ATOM 11 C LIG 1 6.107 0.541 0.831 0.00 0.00 +0.116 C ATOM 12 C LIG 1 7.015 0.711 -0.491 0.00 0.00 +0.243 C ATOM 13 O LIG 1 6.645 0.681 -1.664 0.00 0.00 -0.273 OA ATOM 14 N LIG 1 8.361 0.809 -0.187 0.00 0.00 -0.254 N ATOM 15 H LIG 1 9.013 0.846 -0.957 0.00 0.00 +0.158 HD ATOM 16 C LIG 1 8.860 0.501 1.063 0.00 0.00 +0.223 C ATOM 17 O LIG 1 10.065 0.343 1.237 0.00 0.00 -0.275 OA ATOM 18 C LIG 1 7.721 0.338 2.148 0.00 0.00 +0.080 C ATOM 19 C LIG 1 6.588 -0.660 1.727 0.00 0.00 +0.048 C ATOM 20 C LIG 1 6.599 1.419 2.044 0.00 0.00 +0.048 C ENDBRANCH 5 11 BRANCH 1 21 ATOM 21 O LIG 1 -0.852 -0.181 -1.579 0.00 0.00 -0.487 OA BRANCH 21 23 ATOM 22 C LIG 1 -2.677 -1.779 -1.394 0.00 0.00 +0.097 C ATOM 23 C LIG 1 -1.142 -1.591 -1.584 0.00 0.00 +0.190 C ATOM 24 C LIG 1 -0.690 -2.191 -2.930 0.00 0.00 +0.046 C ATOM 25 C LIG 1 -1.787 -2.220 -4.000 0.00 0.00 +0.004 C ATOM 26 C LIG 1 -2.754 -1.055 -3.864 0.00 0.00 +0.002 C ATOM 27 C LIG 1 -3.457 -1.031 -2.500 0.00 0.00 +0.022 C BRANCH 22 30 ATOM 28 C LIG 1 -4.286 -0.597 1.387 0.00 0.00 +0.048 C ATOM 29 C LIG 1 -3.100 -0.164 0.477 0.00 0.00 +0.094 C ATOM 30 N LIG 1 -3.054 -1.573 0.017 0.00 0.00 -0.295 NA ATOM 31 C LIG 1 -4.504 -1.691 0.302 0.00 0.00 +0.094 C BRANCH 28 33 ATOM 32 C LIG 1 -6.258 1.192 0.952 0.00 0.00 +0.055 A ATOM 33 C LIG 1 -5.424 0.443 1.817 0.00 0.00 -0.025 A ATOM 34 C LIG 1 -5.634 0.662 3.203 0.00 0.00 +0.005 A ATOM 35 C LIG 1 -6.593 1.548 3.702 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -7.392 2.263 2.825 0.00 0.00 +0.001 A ATOM 37 C LIG 1 -7.226 2.086 1.456 0.00 0.00 +0.019 A BRANCH 32 39 ATOM 38 N LIG 1 -6.145 1.025 -1.634 0.00 0.00 -0.191 NA ATOM 39 C LIG 1 -6.173 1.087 -0.476 0.00 0.00 +0.099 C ENDBRANCH 32 39 ENDBRANCH 28 33 ENDBRANCH 22 30 ENDBRANCH 21 23 ENDBRANCH 1 21 TORSDOF 6