REMARK Name = BDB045271 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.128 -1.111 -1.624 0.00 0.00 +0.247 C ATOM 2 N LIG 1 -0.316 -2.415 -1.382 0.00 0.00 -0.295 N ATOM 3 O LIG 1 -0.587 -0.232 -2.104 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 8 ATOM 4 C LIG 1 3.058 0.249 0.287 0.00 0.00 +0.163 A ATOM 5 C LIG 1 4.066 0.208 -0.703 0.00 0.00 +0.162 A ATOM 6 C LIG 1 3.765 -0.269 -1.986 0.00 0.00 +0.050 A ATOM 7 C LIG 1 2.478 -0.719 -2.285 0.00 0.00 +0.017 A ATOM 8 C LIG 1 1.500 -0.708 -1.293 0.00 0.00 +0.041 A ATOM 9 C LIG 1 1.768 -0.184 -0.026 0.00 0.00 +0.062 A BRANCH 5 10 ATOM 10 O LIG 1 5.303 0.660 -0.318 0.00 0.00 -0.491 OA ATOM 11 C LIG 1 6.332 0.690 -1.296 0.00 0.00 +0.277 C ENDBRANCH 5 10 BRANCH 4 12 ATOM 12 O LIG 1 3.437 0.748 1.508 0.00 0.00 -0.488 OA BRANCH 12 13 ATOM 13 C LIG 1 2.525 0.701 2.605 0.00 0.00 +0.231 C BRANCH 13 14 ATOM 14 C LIG 1 1.603 1.921 2.636 0.00 0.00 +0.069 C BRANCH 14 15 ATOM 15 C LIG 1 2.245 3.152 3.279 0.00 0.00 +0.163 C BRANCH 15 17 ATOM 16 C LIG 1 3.412 4.101 1.436 0.00 0.00 +0.193 C ATOM 17 O LIG 1 3.504 3.514 2.726 0.00 0.00 -0.383 OA ENDBRANCH 15 17 ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 4 12 ENDBRANCH 1 8 BRANCH 2 18 ATOM 18 C LIG 1 0.443 -3.550 -0.806 0.00 0.00 +0.070 C ATOM 19 C LIG 1 0.843 -3.353 0.654 0.00 0.00 +0.028 C ATOM 20 C LIG 1 1.625 -3.992 -1.667 0.00 0.00 +0.028 C ENDBRANCH 2 18 BRANCH 2 21 ATOM 21 C LIG 1 -1.743 -2.648 -1.657 0.00 0.00 +0.114 C BRANCH 21 22 ATOM 22 C LIG 1 -2.632 -2.281 -0.458 0.00 0.00 +0.038 C ATOM 23 C LIG 1 -4.028 -1.808 -0.911 0.00 0.00 +0.073 C ATOM 24 C LIG 1 -4.957 -2.392 0.160 0.00 0.00 +0.100 C ATOM 25 N LIG 1 -4.361 -3.708 0.413 0.00 0.00 -0.314 NA ATOM 26 H LIG 1 -4.704 -4.096 1.290 0.00 0.00 +0.122 HD ATOM 27 C LIG 1 -2.917 -3.470 0.470 0.00 0.00 +0.087 C BRANCH 23 28 ATOM 28 N LIG 1 -4.091 -0.375 -1.226 0.00 0.00 -0.311 NA ATOM 29 H LIG 1 -3.197 -0.082 -1.635 0.00 0.00 +0.122 HD BRANCH 28 30 ATOM 30 C LIG 1 -4.414 0.499 -0.096 0.00 0.00 +0.086 C BRANCH 30 31 ATOM 31 C LIG 1 -4.391 1.987 -0.487 0.00 0.00 +0.050 C BRANCH 31 32 ATOM 32 C LIG 1 -3.049 2.650 -0.285 0.00 0.00 -0.046 A ATOM 33 C LIG 1 -2.053 2.564 -1.264 0.00 0.00 +0.003 A ATOM 34 C LIG 1 -0.817 3.186 -1.075 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -0.570 3.910 0.088 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -1.551 3.998 1.073 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -2.783 3.368 0.890 0.00 0.00 +0.003 A ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 28 30 ENDBRANCH 23 28 ENDBRANCH 21 22 ENDBRANCH 2 21 TORSDOF 14