REMARK Name = BDB008179 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.225 -0.304 0.039 0.00 0.00 +0.159 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 2.142 -0.075 -0.657 0.00 0.00 +0.237 C ATOM 3 N LIG 1 0.809 -0.182 -0.984 0.00 0.00 -0.302 N ATOM 4 H LIG 1 0.548 -0.530 -1.903 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 2.506 0.132 0.503 0.00 0.00 -0.273 OA BRANCH 2 6 ATOM 6 C LIG 1 3.145 -0.070 -1.851 0.00 0.00 +0.105 C ATOM 7 C LIG 1 2.821 -1.129 -2.917 0.00 0.00 +0.041 C ATOM 8 C LIG 1 3.069 1.320 -2.506 0.00 0.00 +0.041 C BRANCH 6 11 ATOM 9 C LIG 1 6.271 -1.328 -0.063 0.00 0.00 +0.109 C ATOM 10 C LIG 1 4.972 -1.441 -0.818 0.00 0.00 +0.211 C ATOM 11 N LIG 1 4.500 -0.231 -1.285 0.00 0.00 -0.302 N ATOM 12 H LIG 1 4.808 0.561 -0.732 0.00 0.00 +0.150 HD ATOM 13 O LIG 1 4.409 -2.517 -0.974 0.00 0.00 -0.276 OA ENDBRANCH 6 11 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 14 ATOM 14 C LIG 1 -1.196 -1.404 -0.434 0.00 0.00 +0.234 C ATOM 15 N LIG 1 -1.993 -1.943 0.555 0.00 0.00 -0.300 N ATOM 16 H LIG 1 -2.131 -1.368 1.381 0.00 0.00 +0.150 HD ATOM 17 O LIG 1 -1.273 -1.745 -1.615 0.00 0.00 -0.274 OA BRANCH 15 18 ATOM 18 C LIG 1 -3.156 -2.765 0.182 0.00 0.00 +0.187 C BRANCH 18 19 ATOM 19 C LIG 1 -4.314 -1.784 -0.047 0.00 0.00 +0.233 C ATOM 20 O LIG 1 -4.457 -0.757 0.613 0.00 0.00 -0.274 OA ATOM 21 N LIG 1 -5.217 -2.127 -1.012 0.00 0.00 -0.328 N ATOM 22 H LIG 1 -4.951 -2.747 -1.768 0.00 0.00 +0.145 HD ATOM 23 H LIG 1 -5.917 -1.428 -1.229 0.00 0.00 +0.145 HD ENDBRANCH 18 19 BRANCH 18 24 ATOM 24 C LIG 1 -3.490 -3.752 1.315 0.00 0.00 +0.141 C ATOM 25 C LIG 1 -4.630 -4.703 0.975 0.00 0.00 +0.040 C BRANCH 24 26 ATOM 26 O LIG 1 -2.339 -4.563 1.597 0.00 0.00 -0.390 OA ATOM 27 H LIG 1 -1.559 -3.979 1.551 0.00 0.00 +0.210 HD ENDBRANCH 24 26 ENDBRANCH 18 24 ENDBRANCH 15 18 ENDBRANCH 1 14 BRANCH 1 28 ATOM 28 C LIG 1 -0.988 1.013 0.234 0.00 0.00 +0.033 C BRANCH 28 29 ATOM 29 C LIG 1 -0.113 2.132 0.804 0.00 0.00 +0.023 C BRANCH 29 30 ATOM 30 C LIG 1 -0.928 3.398 1.067 0.00 0.00 +0.115 C BRANCH 30 31 ATOM 31 N LIG 1 -0.057 4.444 1.570 0.00 0.00 -0.356 N ATOM 32 H LIG 1 0.605 4.110 2.264 0.00 0.00 +0.162 HD BRANCH 31 33 ATOM 33 C LIG 1 -0.483 5.691 1.864 0.00 0.00 +0.188 C ATOM 34 N LIG 1 -1.583 6.259 1.540 0.00 0.00 -0.269 NA ATOM 35 H LIG 1 -2.152 5.615 0.992 0.00 0.00 +0.190 HD BRANCH 33 36 ATOM 36 N LIG 1 0.431 6.372 2.580 0.00 0.00 -0.370 N ATOM 37 H LIG 1 1.353 6.332 2.164 0.00 0.00 +0.159 HD ATOM 38 H LIG 1 0.129 7.338 2.662 0.00 0.00 +0.159 HD ENDBRANCH 33 36 ENDBRANCH 31 33 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 1 28 TORSDOF 14