REMARK Name = BDB011122 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.480 -1.063 -0.188 0.00 0.00 +0.242 C ATOM 2 N LIG 1 -0.299 -1.698 -0.513 0.00 0.00 -0.249 N ATOM 3 C LIG 1 1.086 -1.143 -0.502 0.00 0.00 +0.105 C ATOM 4 C LIG 1 2.015 -2.362 -0.700 0.00 0.00 +0.063 C ATOM 5 C LIG 1 1.078 -3.349 -1.305 0.00 0.00 -0.005 A ATOM 6 C LIG 1 1.375 -4.566 -1.892 0.00 0.00 +0.008 A ATOM 7 C LIG 1 0.308 -5.356 -2.307 0.00 0.00 +0.020 A ATOM 8 C LIG 1 -0.987 -4.893 -2.094 0.00 0.00 +0.113 A ATOM 9 N LIG 1 -1.286 -3.710 -1.509 0.00 0.00 -0.240 NA ATOM 10 C LIG 1 -0.245 -2.958 -1.140 0.00 0.00 +0.131 A ATOM 11 O LIG 1 -2.601 -1.434 -0.558 0.00 0.00 -0.273 OA ENDROOT BRANCH 1 12 ATOM 12 C LIG 1 -1.399 0.161 0.762 0.00 0.00 +0.162 C BRANCH 12 14 ATOM 13 C LIG 1 -2.357 1.899 -0.706 0.00 0.00 +0.230 C ATOM 14 N LIG 1 -2.503 1.043 0.368 0.00 0.00 -0.302 N ATOM 15 H LIG 1 -3.413 0.597 0.393 0.00 0.00 +0.150 HD ATOM 16 O LIG 1 -1.261 2.164 -1.198 0.00 0.00 -0.274 OA BRANCH 13 17 ATOM 17 C LIG 1 -3.674 2.506 -1.236 0.00 0.00 +0.137 C ATOM 18 C LIG 1 -4.146 3.617 -0.301 0.00 0.00 +0.034 C BRANCH 17 20 ATOM 19 C LIG 1 -5.762 1.257 -0.629 0.00 0.00 +0.101 C ATOM 20 N LIG 1 -4.651 1.438 -1.542 0.00 0.00 -0.309 NA ATOM 21 H LIG 1 -4.176 0.552 -1.739 0.00 0.00 +0.122 HD ENDBRANCH 17 20 ENDBRANCH 13 17 ENDBRANCH 12 14 BRANCH 12 22 ATOM 22 C LIG 1 -1.529 -0.217 2.259 0.00 0.00 +0.012 C ATOM 23 C LIG 1 -2.729 -1.117 2.574 0.00 0.00 +0.009 C ATOM 24 C LIG 1 -0.253 -0.853 2.811 0.00 0.00 +0.009 C ENDBRANCH 12 22 ENDBRANCH 1 12 BRANCH 3 25 ATOM 25 C LIG 1 1.291 -0.105 -1.641 0.00 0.00 +0.130 C BRANCH 25 26 ATOM 26 N LIG 1 1.312 1.263 -1.158 0.00 0.00 -0.279 N ATOM 27 H LIG 1 0.470 1.838 -1.257 0.00 0.00 +0.152 HD ATOM 28 C LIG 1 2.327 1.841 -0.445 0.00 0.00 +0.406 C ATOM 29 O LIG 1 2.243 2.978 -0.002 0.00 0.00 -0.226 OA BRANCH 28 30 ATOM 30 O LIG 1 3.404 0.977 -0.280 0.00 0.00 -0.412 OA BRANCH 30 31 ATOM 31 C LIG 1 4.463 1.444 0.509 0.00 0.00 +0.133 A ATOM 32 C LIG 1 4.281 1.748 1.857 0.00 0.00 +0.046 A ATOM 33 C LIG 1 5.378 2.148 2.619 0.00 0.00 +0.004 A ATOM 34 C LIG 1 6.645 2.223 2.036 0.00 0.00 +0.000 A ATOM 35 C LIG 1 6.819 1.897 0.689 0.00 0.00 +0.004 A ATOM 36 C LIG 1 5.726 1.498 -0.079 0.00 0.00 +0.046 A ENDBRANCH 30 31 ENDBRANCH 28 30 ENDBRANCH 25 26 ENDBRANCH 3 25 TORSDOF 9