REMARK Name = BDB046325 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.726 0.550 3.063 0.00 0.00 +0.132 C ENDROOT BRANCH 1 2 ATOM 2 O LIG 1 0.389 -0.246 4.200 0.00 0.00 -0.390 OA ATOM 3 H LIG 1 -0.357 -0.825 3.974 0.00 0.00 +0.210 HD ENDBRANCH 1 2 BRANCH 1 4 ATOM 4 C LIG 1 0.961 -0.366 1.845 0.00 0.00 +0.046 C BRANCH 4 5 ATOM 5 C LIG 1 2.175 -1.305 2.026 0.00 0.00 +0.080 C BRANCH 5 6 ATOM 6 C LIG 1 3.498 -0.541 2.142 0.00 0.00 +0.216 C ATOM 7 N LIG 1 3.795 0.323 1.111 0.00 0.00 -0.315 N ATOM 8 H LIG 1 3.110 0.485 0.388 0.00 0.00 +0.149 HD ATOM 9 O LIG 1 4.259 -0.724 3.088 0.00 0.00 -0.276 OA BRANCH 7 10 ATOM 10 C LIG 1 4.985 1.156 1.117 0.00 0.00 +0.112 C BRANCH 10 11 ATOM 11 C LIG 1 6.196 0.561 0.347 0.00 0.00 +0.000 C ATOM 12 C LIG 1 7.312 1.627 0.363 0.00 0.00 +0.014 C ATOM 13 C LIG 1 6.722 -0.700 1.058 0.00 0.00 +0.014 C BRANCH 11 14 ATOM 14 C LIG 1 5.761 0.233 -1.104 0.00 0.00 +0.153 C BRANCH 14 15 ATOM 15 N LIG 1 6.817 -0.174 -2.006 0.00 0.00 -0.251 N ATOM 16 N LIG 1 7.424 0.734 -2.790 0.00 0.00 -0.065 NA ATOM 17 N LIG 1 8.312 0.085 -3.533 0.00 0.00 -0.134 NA ATOM 18 C LIG 1 8.230 -1.242 -3.220 0.00 0.00 +0.086 A ATOM 19 C LIG 1 7.266 -1.434 -2.260 0.00 0.00 +0.133 A BRANCH 18 20 ATOM 20 C LIG 1 9.116 -2.321 -3.890 0.00 0.00 +0.041 C ATOM 21 C LIG 1 9.513 -3.562 -3.135 0.00 0.00 +0.010 C ATOM 22 C LIG 1 8.528 -3.656 -4.266 0.00 0.00 +0.010 C ENDBRANCH 18 20 ENDBRANCH 14 15 ENDBRANCH 11 14 ENDBRANCH 10 11 ENDBRANCH 7 10 ENDBRANCH 5 6 BRANCH 5 23 ATOM 23 C LIG 1 2.286 -2.433 0.961 0.00 0.00 -0.005 C ATOM 24 C LIG 1 1.954 -2.009 -0.473 0.00 0.00 +0.008 C ATOM 25 C LIG 1 1.394 -3.621 1.347 0.00 0.00 +0.008 C ENDBRANCH 5 23 ENDBRANCH 4 5 ENDBRANCH 1 4 BRANCH 1 26 ATOM 26 C LIG 1 -0.359 1.657 2.841 0.00 0.00 +0.080 C BRANCH 26 27 ATOM 27 N LIG 1 0.140 2.701 1.946 0.00 0.00 -0.325 NA ATOM 28 H LIG 1 1.004 3.095 2.318 0.00 0.00 +0.119 HD ATOM 29 H LIG 1 0.349 2.330 1.024 0.00 0.00 +0.119 HD ENDBRANCH 26 27 BRANCH 26 30 ATOM 30 C LIG 1 -1.705 1.080 2.338 0.00 0.00 +0.025 C BRANCH 30 31 ATOM 31 C LIG 1 -2.955 1.990 2.502 0.00 0.00 -0.003 C BRANCH 31 32 ATOM 32 C LIG 1 -3.216 3.085 1.417 0.00 0.00 -0.014 C ATOM 33 C LIG 1 -2.706 4.465 1.851 0.00 0.00 +0.007 C ATOM 34 C LIG 1 -2.721 2.756 0.008 0.00 0.00 +0.007 C ENDBRANCH 31 32 BRANCH 31 35 ATOM 35 C LIG 1 -4.232 1.115 2.720 0.00 0.00 +0.039 C BRANCH 35 40 ATOM 36 C LIG 1 -5.875 -0.271 -0.433 0.00 0.00 +0.162 A ATOM 37 C LIG 1 -5.365 -1.575 -0.498 0.00 0.00 +0.162 A ATOM 38 C LIG 1 -4.513 -2.005 0.521 0.00 0.00 +0.049 A ATOM 39 C LIG 1 -4.155 -1.138 1.562 0.00 0.00 +0.007 A ATOM 40 C LIG 1 -4.632 0.179 1.603 0.00 0.00 -0.043 A ATOM 41 C LIG 1 -5.504 0.602 0.594 0.00 0.00 +0.053 A BRANCH 37 42 ATOM 42 O LIG 1 -5.757 -2.333 -1.569 0.00 0.00 -0.491 OA ATOM 43 C LIG 1 -5.157 -3.613 -1.716 0.00 0.00 +0.277 C ENDBRANCH 37 42 BRANCH 36 44 ATOM 44 O LIG 1 -6.697 0.232 -1.411 0.00 0.00 -0.488 OA BRANCH 44 45 ATOM 45 C LIG 1 -8.046 -0.206 -1.204 0.00 0.00 +0.231 C BRANCH 45 46 ATOM 46 C LIG 1 -8.947 0.507 -2.204 0.00 0.00 +0.069 C BRANCH 46 47 ATOM 47 C LIG 1 -8.932 2.021 -2.006 0.00 0.00 +0.163 C BRANCH 47 49 ATOM 48 C LIG 1 -9.451 2.841 -4.176 0.00 0.00 +0.193 C ATOM 49 O LIG 1 -9.900 2.662 -2.838 0.00 0.00 -0.383 OA ENDBRANCH 47 49 ENDBRANCH 46 47 ENDBRANCH 45 46 ENDBRANCH 44 45 ENDBRANCH 36 44 ENDBRANCH 35 40 ENDBRANCH 31 35 ENDBRANCH 30 31 ENDBRANCH 26 30 ENDBRANCH 1 26 TORSDOF 23