REMARK Name = BDB043136 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.998 -0.904 0.266 0.00 0.00 +0.092 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -2.095 -1.428 -1.119 0.00 0.00 -0.339 N ATOM 3 H LIG 1 -2.906 -1.013 -1.600 0.00 0.00 +0.146 HD BRANCH 2 4 ATOM 4 C LIG 1 -2.144 -2.833 -1.254 0.00 0.00 +0.038 A ATOM 5 C LIG 1 -3.231 -3.502 -1.868 0.00 0.00 +0.043 A ATOM 6 C LIG 1 -3.208 -4.904 -1.989 0.00 0.00 +0.013 A ATOM 7 C LIG 1 -2.118 -5.640 -1.523 0.00 0.00 +0.001 A ATOM 8 C LIG 1 -1.041 -4.986 -0.935 0.00 0.00 +0.002 A ATOM 9 C LIG 1 -1.056 -3.598 -0.801 0.00 0.00 +0.023 A BRANCH 5 10 ATOM 10 C LIG 1 -4.418 -2.726 -2.355 0.00 0.00 +0.195 C ATOM 11 O LIG 1 -4.558 -1.532 -2.100 0.00 0.00 -0.287 OA BRANCH 10 12 ATOM 12 C LIG 1 -5.465 -3.377 -3.158 0.00 0.00 +0.022 A ATOM 13 C LIG 1 -5.244 -3.622 -4.516 0.00 0.00 +0.012 A ATOM 14 C LIG 1 -6.245 -4.236 -5.269 0.00 0.00 +0.001 A ATOM 15 C LIG 1 -7.452 -4.599 -4.664 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -7.667 -4.341 -3.309 0.00 0.00 +0.001 A ATOM 17 C LIG 1 -6.677 -3.718 -2.551 0.00 0.00 +0.012 A ENDBRANCH 10 12 ENDBRANCH 5 10 ENDBRANCH 2 4 ENDBRANCH 1 2 BRANCH 1 18 ATOM 18 C LIG 1 -1.216 0.432 0.233 0.00 0.00 +0.059 C BRANCH 18 22 ATOM 19 C LIG 1 3.066 -0.208 0.165 0.00 0.00 +0.121 A ATOM 20 C LIG 1 2.314 -0.316 -1.007 0.00 0.00 +0.046 A ATOM 21 C LIG 1 0.935 -0.101 -0.992 0.00 0.00 +0.007 A ATOM 22 C LIG 1 0.284 0.227 0.201 0.00 0.00 -0.045 A ATOM 23 C LIG 1 1.042 0.338 1.375 0.00 0.00 +0.007 A ATOM 24 C LIG 1 2.424 0.123 1.357 0.00 0.00 +0.046 A BRANCH 19 25 ATOM 25 O LIG 1 4.403 -0.451 0.009 0.00 0.00 -0.492 OA BRANCH 25 26 ATOM 26 C LIG 1 5.219 -0.407 1.184 0.00 0.00 +0.235 C BRANCH 26 27 ATOM 27 C LIG 1 6.649 -0.781 0.800 0.00 0.00 +0.100 C BRANCH 27 30 ATOM 28 C LIG 1 6.499 0.396 -2.362 0.00 0.00 +0.088 C ATOM 29 C LIG 1 7.290 0.774 -1.179 0.00 0.00 +0.126 A ATOM 30 C LIG 1 7.373 0.328 0.123 0.00 0.00 +0.086 A ATOM 31 N LIG 1 8.295 1.087 0.809 0.00 0.00 -0.214 NA ATOM 32 C LIG 1 8.738 1.952 -0.086 0.00 0.00 +0.228 A ATOM 33 O LIG 1 8.164 1.814 -1.323 0.00 0.00 -0.440 OA BRANCH 32 34 ATOM 34 C LIG 1 9.732 3.011 0.067 0.00 0.00 +0.037 A ATOM 35 C LIG 1 10.303 3.251 1.326 0.00 0.00 +0.013 A ATOM 36 C LIG 1 11.254 4.258 1.501 0.00 0.00 +0.001 A ATOM 37 C LIG 1 11.649 5.038 0.417 0.00 0.00 +0.000 A ATOM 38 C LIG 1 11.095 4.813 -0.840 0.00 0.00 +0.001 A ATOM 39 C LIG 1 10.141 3.806 -1.014 0.00 0.00 +0.013 A ENDBRANCH 32 34 ENDBRANCH 27 30 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 19 25 ENDBRANCH 18 22 ENDBRANCH 1 18 BRANCH 1 40 ATOM 40 C LIG 1 -3.428 -0.703 0.839 0.00 0.00 +0.126 C BRANCH 40 41 ATOM 41 N LIG 1 -3.439 -0.350 2.255 0.00 0.00 -0.313 N ATOM 42 H LIG 1 -3.083 -1.038 2.911 0.00 0.00 +0.149 HD ATOM 43 C LIG 1 -3.751 0.835 2.853 0.00 0.00 +0.216 C ATOM 44 O LIG 1 -3.551 0.938 4.064 0.00 0.00 -0.276 OA BRANCH 43 45 ATOM 45 C LIG 1 -4.357 1.962 2.014 0.00 0.00 +0.075 C ATOM 46 C LIG 1 -5.811 1.650 1.636 0.00 0.00 +0.015 C ATOM 47 C LIG 1 -6.794 1.870 2.790 0.00 0.00 +0.032 C ATOM 48 C LIG 1 -6.673 3.266 3.392 0.00 0.00 +0.115 C ATOM 49 C LIG 1 -5.243 3.558 3.832 0.00 0.00 +0.032 C ATOM 50 C LIG 1 -4.231 3.329 2.707 0.00 0.00 +0.015 C BRANCH 48 51 ATOM 51 O LIG 1 -7.074 4.220 2.409 0.00 0.00 -0.392 OA ATOM 52 H LIG 1 -7.073 5.093 2.839 0.00 0.00 +0.210 HD ENDBRANCH 48 51 ENDBRANCH 43 45 ENDBRANCH 40 41 ENDBRANCH 1 40 TORSDOF 15