REMARK Name = BDB021641 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.921 1.129 1.033 0.00 0.00 +0.124 A ATOM 2 C LIG 1 -2.251 0.259 0.179 0.00 0.00 +0.092 A ATOM 3 C LIG 1 -0.871 -0.018 0.323 0.00 0.00 +0.136 A ATOM 4 O LIG 1 -0.465 -0.908 -0.631 0.00 0.00 -0.490 OA ATOM 5 C LIG 1 0.835 -1.468 -0.548 0.00 0.00 +0.248 C ATOM 6 C LIG 1 1.893 -0.386 -0.623 0.00 0.00 +0.149 C ATOM 7 N LIG 1 2.247 0.044 0.721 0.00 0.00 -0.292 N ATOM 8 C LIG 1 1.321 0.487 1.658 0.00 0.00 +0.250 C ATOM 9 O LIG 1 1.699 0.827 2.782 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 -0.139 0.611 1.338 0.00 0.00 +0.079 A ATOM 11 C LIG 1 -0.837 1.489 2.198 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -2.202 1.742 2.049 0.00 0.00 +0.046 A ENDROOT BRANCH 1 13 ATOM 13 O LIG 1 -4.244 1.459 0.997 0.00 0.00 -0.489 OA BRANCH 13 17 ATOM 14 N LIG 1 -7.926 0.111 -0.331 0.00 0.00 -0.300 NA ATOM 15 C LIG 1 -6.840 -0.879 -0.376 0.00 0.00 +0.088 C ATOM 16 C LIG 1 -5.584 -0.465 0.388 0.00 0.00 +0.060 C ATOM 17 C LIG 1 -5.089 0.920 -0.033 0.00 0.00 +0.176 C ATOM 18 C LIG 1 -6.252 1.906 -0.218 0.00 0.00 +0.060 C ATOM 19 C LIG 1 -7.565 1.362 0.340 0.00 0.00 +0.088 C BRANCH 14 20 ATOM 20 C LIG 1 -9.201 -0.428 0.176 0.00 0.00 +0.112 C BRANCH 20 21 ATOM 21 C LIG 1 -9.820 -1.569 -0.666 0.00 0.00 +0.174 C BRANCH 21 23 ATOM 22 C LIG 1 -10.872 -0.212 -2.325 0.00 0.00 +0.194 C ATOM 23 O LIG 1 -9.972 -1.279 -2.060 0.00 0.00 -0.382 OA ENDBRANCH 21 23 ENDBRANCH 20 21 ENDBRANCH 14 20 ENDBRANCH 13 17 ENDBRANCH 1 13 BRANCH 7 24 ATOM 24 C LIG 1 3.668 -0.011 1.116 0.00 0.00 +0.140 C BRANCH 24 25 ATOM 25 C LIG 1 4.338 1.375 1.080 0.00 0.00 +0.146 C BRANCH 25 26 ATOM 26 O LIG 1 4.246 1.950 -0.233 0.00 0.00 -0.389 OA ATOM 27 H LIG 1 3.292 2.030 -0.410 0.00 0.00 +0.210 HD ENDBRANCH 25 26 BRANCH 25 28 ATOM 28 C LIG 1 5.811 1.331 1.555 0.00 0.00 +0.117 C BRANCH 28 29 ATOM 29 N LIG 1 6.676 0.297 0.940 0.00 0.00 -0.295 NA ATOM 30 C LIG 1 6.859 0.539 -0.508 0.00 0.00 +0.120 C ATOM 31 C LIG 1 7.917 -0.337 -1.152 0.00 0.00 -0.030 A ATOM 32 C LIG 1 8.884 -0.999 -0.378 0.00 0.00 -0.042 A ATOM 33 C LIG 1 9.860 -1.787 -1.004 0.00 0.00 +0.004 A ATOM 34 C LIG 1 9.894 -1.893 -2.394 0.00 0.00 +0.000 A ATOM 35 C LIG 1 8.951 -1.219 -3.167 0.00 0.00 +0.000 A ATOM 36 C LIG 1 8.832 -0.907 1.124 0.00 0.00 +0.051 C ATOM 37 C LIG 1 7.968 -0.444 -2.550 0.00 0.00 +0.005 A ATOM 38 C LIG 1 7.992 0.284 1.604 0.00 0.00 +0.089 C ENDBRANCH 28 29 ENDBRANCH 25 28 ENDBRANCH 24 25 ENDBRANCH 7 24 TORSDOF 10