REMARK Name = BDB045176 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.037 0.534 -1.632 0.00 0.00 -0.044 A ATOM 2 C LIG 1 0.935 -0.319 -1.475 0.00 0.00 +0.049 A ATOM 3 C LIG 1 -0.235 0.120 -0.847 0.00 0.00 +0.121 A ATOM 4 C LIG 1 -0.305 1.429 -0.372 0.00 0.00 +0.045 A ATOM 5 C LIG 1 0.785 2.289 -0.527 0.00 0.00 +0.004 A ATOM 6 C LIG 1 1.950 1.846 -1.154 0.00 0.00 +0.004 A ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 3.296 0.043 -2.309 0.00 0.00 +0.041 C BRANCH 7 12 ATOM 8 C LIG 1 6.863 0.950 -0.016 0.00 0.00 +0.403 C ATOM 9 N LIG 1 6.021 0.104 -0.690 0.00 0.00 -0.266 N ATOM 10 C LIG 1 6.377 -0.489 -1.965 0.00 0.00 +0.126 C ATOM 11 C LIG 1 5.318 -1.565 -2.176 0.00 0.00 +0.120 C ATOM 12 C LIG 1 4.075 -0.989 -1.464 0.00 0.00 +0.026 C ATOM 13 C LIG 1 4.718 -0.341 -0.229 0.00 0.00 +0.115 C ATOM 14 O LIG 1 7.960 1.298 -0.436 0.00 0.00 -0.226 OA BRANCH 11 15 ATOM 15 C LIG 1 5.137 -1.916 -3.624 0.00 0.00 +0.310 C ATOM 16 O LIG 1 5.812 -1.534 -4.563 0.00 0.00 -0.251 OA BRANCH 15 17 ATOM 17 O LIG 1 4.124 -2.784 -3.817 0.00 0.00 -0.480 OA ATOM 18 H LIG 1 4.128 -2.952 -4.784 0.00 0.00 +0.295 HD ENDBRANCH 15 17 ENDBRANCH 11 15 BRANCH 8 19 ATOM 19 O LIG 1 6.334 1.351 1.170 0.00 0.00 -0.451 OA BRANCH 19 21 ATOM 20 C LIG 1 6.449 2.600 3.201 0.00 0.00 +0.048 C ATOM 21 C LIG 1 7.171 2.240 1.918 0.00 0.00 +0.230 C ENDBRANCH 19 21 ENDBRANCH 8 19 ENDBRANCH 7 12 ENDBRANCH 1 7 BRANCH 3 22 ATOM 22 O LIG 1 -1.224 -0.822 -0.763 0.00 0.00 -0.492 OA BRANCH 22 23 ATOM 23 C LIG 1 -2.443 -0.428 -0.127 0.00 0.00 +0.235 C BRANCH 23 24 ATOM 24 C LIG 1 -3.395 -1.620 -0.151 0.00 0.00 +0.100 C BRANCH 24 25 ATOM 25 C LIG 1 -4.655 -1.350 0.585 0.00 0.00 +0.086 A ATOM 26 C LIG 1 -5.160 -1.956 1.715 0.00 0.00 +0.126 A ATOM 27 C LIG 1 -4.706 -3.040 2.603 0.00 0.00 +0.088 C ATOM 28 O LIG 1 -6.351 -1.359 2.014 0.00 0.00 -0.440 OA ATOM 29 C LIG 1 -6.514 -0.410 1.037 0.00 0.00 +0.228 A ATOM 30 N LIG 1 -5.523 -0.368 0.165 0.00 0.00 -0.214 NA BRANCH 29 31 ATOM 31 C LIG 1 -7.726 0.402 1.098 0.00 0.00 +0.037 A ATOM 32 C LIG 1 -8.682 0.237 2.112 0.00 0.00 +0.013 A ATOM 33 C LIG 1 -9.833 1.030 2.146 0.00 0.00 +0.001 A ATOM 34 C LIG 1 -10.043 1.996 1.165 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -9.105 2.172 0.150 0.00 0.00 +0.001 A ATOM 36 C LIG 1 -7.955 1.380 0.118 0.00 0.00 +0.013 A ENDBRANCH 29 31 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 3 22 TORSDOF 11