REMARK Name = BDB052217 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.949 -2.047 0.943 0.00 0.00 +0.121 A ATOM 2 C LIG 1 1.599 -1.109 1.916 0.00 0.00 +0.046 A ATOM 3 C LIG 1 0.346 -0.491 1.900 0.00 0.00 +0.007 A ATOM 4 C LIG 1 -0.580 -0.804 0.900 0.00 0.00 -0.045 A ATOM 5 C LIG 1 -0.229 -1.745 -0.075 0.00 0.00 +0.007 A ATOM 6 C LIG 1 1.028 -2.362 -0.055 0.00 0.00 +0.046 A ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 3.203 -2.566 1.087 0.00 0.00 -0.492 OA BRANCH 7 8 ATOM 8 C LIG 1 3.671 -3.537 0.151 0.00 0.00 +0.235 C BRANCH 8 9 ATOM 9 C LIG 1 4.253 -2.902 -1.113 0.00 0.00 +0.100 C BRANCH 9 12 ATOM 10 C LIG 1 7.353 -3.810 -0.102 0.00 0.00 +0.088 C ATOM 11 C LIG 1 6.742 -2.520 -0.460 0.00 0.00 +0.126 A ATOM 12 C LIG 1 5.490 -2.109 -0.868 0.00 0.00 +0.086 A ATOM 13 N LIG 1 5.505 -0.748 -1.082 0.00 0.00 -0.214 NA ATOM 14 C LIG 1 6.734 -0.379 -0.773 0.00 0.00 +0.228 A ATOM 15 O LIG 1 7.544 -1.416 -0.390 0.00 0.00 -0.440 OA BRANCH 14 16 ATOM 16 C LIG 1 7.329 0.955 -0.794 0.00 0.00 +0.037 A ATOM 17 C LIG 1 8.673 1.176 -0.458 0.00 0.00 +0.013 A ATOM 18 C LIG 1 9.215 2.464 -0.489 0.00 0.00 +0.001 A ATOM 19 C LIG 1 8.420 3.547 -0.857 0.00 0.00 +0.000 A ATOM 20 C LIG 1 7.083 3.345 -1.194 0.00 0.00 +0.001 A ATOM 21 C LIG 1 6.543 2.058 -1.161 0.00 0.00 +0.013 A ENDBRANCH 14 16 ENDBRANCH 9 12 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 4 22 ATOM 22 C LIG 1 -1.945 -0.149 0.884 0.00 0.00 +0.065 C BRANCH 22 23 ATOM 23 C LIG 1 -3.047 -1.051 1.482 0.00 0.00 +0.170 C BRANCH 23 24 ATOM 24 N LIG 1 -4.446 -0.637 1.194 0.00 0.00 -0.287 NA ATOM 25 C LIG 1 -4.819 0.694 1.709 0.00 0.00 +0.104 C ATOM 26 C LIG 1 -6.159 1.220 1.140 0.00 0.00 +0.120 C ATOM 27 N LIG 1 -6.100 1.335 -0.326 0.00 0.00 -0.327 N ATOM 28 C LIG 1 -5.120 0.487 -1.017 0.00 0.00 +0.120 C ATOM 29 C LIG 1 -4.832 -0.810 -0.221 0.00 0.00 +0.104 C BRANCH 27 30 ATOM 30 C LIG 1 -6.884 2.251 -1.010 0.00 0.00 +0.030 A ATOM 31 C LIG 1 -6.555 2.696 -2.301 0.00 0.00 +0.023 A ATOM 32 C LIG 1 -7.347 3.621 -2.994 0.00 0.00 +0.002 A ATOM 33 C LIG 1 -8.500 4.128 -2.409 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -8.857 3.708 -1.135 0.00 0.00 +0.002 A ATOM 35 C LIG 1 -8.058 2.783 -0.450 0.00 0.00 +0.023 A ENDBRANCH 27 30 ENDBRANCH 23 24 BRANCH 23 36 ATOM 36 C LIG 1 -2.850 -1.169 3.000 0.00 0.00 +0.322 C ATOM 37 O LIG 1 -2.569 -0.268 3.776 0.00 0.00 -0.249 OA BRANCH 36 38 ATOM 38 O LIG 1 -3.063 -2.420 3.465 0.00 0.00 -0.480 OA ATOM 39 H LIG 1 -2.939 -2.335 4.432 0.00 0.00 +0.295 HD ENDBRANCH 36 38 ENDBRANCH 23 36 ENDBRANCH 22 23 ENDBRANCH 4 22 TORSDOF 11