REMARK Name = BDB020968 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.296 0.394 0.106 0.00 0.00 +0.252 C ATOM 2 C LIG 1 0.837 0.430 -1.364 0.00 0.00 +0.198 C ATOM 3 C LIG 1 -0.243 -0.654 -1.427 0.00 0.00 +0.122 C ATOM 4 C LIG 1 0.351 -2.012 -1.803 0.00 0.00 +0.047 C ATOM 5 C LIG 1 -0.804 -0.587 -0.004 0.00 0.00 +0.192 C ATOM 6 O LIG 1 0.353 -0.419 0.843 0.00 0.00 -0.344 OA ENDROOT BRANCH 1 12 ATOM 7 N LIG 1 7.241 -0.467 0.057 0.00 0.00 -0.066 NA ATOM 8 C LIG 1 6.194 0.227 -0.242 0.00 0.00 +0.182 A ATOM 9 C LIG 1 4.874 -0.237 0.138 0.00 0.00 +0.064 A ATOM 10 C LIG 1 4.411 -1.378 0.832 0.00 0.00 +0.033 A ATOM 11 C LIG 1 3.036 -1.279 0.904 0.00 0.00 +0.091 A ATOM 12 N LIG 1 2.650 -0.121 0.269 0.00 0.00 -0.303 N ATOM 13 C LIG 1 3.766 0.529 -0.199 0.00 0.00 +0.148 A ATOM 14 N LIG 1 3.731 1.716 -0.876 0.00 0.00 -0.220 NA ATOM 15 C LIG 1 4.936 2.098 -1.195 0.00 0.00 +0.200 A ATOM 16 N LIG 1 6.098 1.423 -0.912 0.00 0.00 -0.328 N ATOM 17 H LIG 1 6.986 1.806 -1.203 0.00 0.00 +0.168 HD BRANCH 7 19 ATOM 18 C LIG 1 9.525 -0.606 -0.062 0.00 0.00 +0.313 C ATOM 19 O LIG 1 8.395 0.185 -0.415 0.00 0.00 -0.395 OA ENDBRANCH 7 19 ENDBRANCH 1 12 BRANCH 2 20 ATOM 20 O LIG 1 0.227 1.702 -1.683 0.00 0.00 -0.384 OA ATOM 21 H LIG 1 0.953 2.357 -1.657 0.00 0.00 +0.210 HD ENDBRANCH 2 20 BRANCH 3 22 ATOM 22 O LIG 1 -1.243 -0.330 -2.394 0.00 0.00 -0.383 OA ATOM 23 H LIG 1 -1.232 0.650 -2.459 0.00 0.00 +0.210 HD ENDBRANCH 3 22 BRANCH 5 24 ATOM 24 C LIG 1 -1.620 -1.808 0.428 0.00 0.00 +0.263 C BRANCH 24 25 ATOM 25 O LIG 1 -2.289 -1.571 1.674 0.00 0.00 -0.489 OA BRANCH 25 26 ATOM 26 C LIG 1 -3.517 -0.971 1.658 0.00 0.00 +0.123 A ATOM 27 C LIG 1 -4.189 -0.480 0.536 0.00 0.00 +0.074 A ATOM 28 C LIG 1 -5.438 0.123 0.638 0.00 0.00 +0.077 A ATOM 29 C LIG 1 -6.029 0.234 1.913 0.00 0.00 +0.001 A ATOM 30 C LIG 1 -7.287 0.839 2.001 0.00 0.00 +0.013 A ATOM 31 C LIG 1 -7.904 1.307 0.847 0.00 0.00 +0.044 A ATOM 32 C LIG 1 -7.245 1.163 -0.361 0.00 0.00 +0.117 A ATOM 33 C LIG 1 -5.363 -0.253 3.046 0.00 0.00 +0.013 A ATOM 34 N LIG 1 -6.040 0.581 -0.475 0.00 0.00 -0.232 NA ATOM 35 C LIG 1 -4.112 -0.850 2.913 0.00 0.00 +0.046 A BRANCH 32 36 ATOM 36 N LIG 1 -7.836 1.601 -1.544 0.00 0.00 -0.343 N ATOM 37 H LIG 1 -8.095 2.579 -1.490 0.00 0.00 +0.144 HD ATOM 38 H LIG 1 -7.162 1.430 -2.287 0.00 0.00 +0.144 HD ENDBRANCH 32 36 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 5 24 TORSDOF 8