REMARK Name = BDB002311 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.381 0.017 -0.057 0.00 0.00 +0.237 C ATOM 2 N LIG 1 0.886 -1.202 -0.462 0.00 0.00 -0.288 N ATOM 3 C LIG 1 -0.361 -1.293 -1.214 0.00 0.00 +0.162 C ATOM 4 C LIG 1 -0.273 -2.651 -1.911 0.00 0.00 +0.033 C ATOM 5 C LIG 1 0.532 -3.489 -0.922 0.00 0.00 +0.021 C ATOM 6 C LIG 1 1.545 -2.494 -0.368 0.00 0.00 +0.109 C ATOM 7 O LIG 1 0.813 1.075 -0.352 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 -1.584 -1.264 -0.269 0.00 0.00 +0.234 C ATOM 9 N LIG 1 -2.759 -0.887 -0.889 0.00 0.00 -0.303 N ATOM 10 H LIG 1 -2.682 -0.307 -1.713 0.00 0.00 +0.150 HD ATOM 11 O LIG 1 -1.534 -1.634 0.903 0.00 0.00 -0.274 OA BRANCH 9 12 ATOM 12 C LIG 1 -3.987 -0.729 -0.123 0.00 0.00 +0.134 C BRANCH 12 13 ATOM 13 C LIG 1 -4.063 0.716 0.374 0.00 0.00 -0.023 A ATOM 14 C LIG 1 -3.586 1.035 1.658 0.00 0.00 +0.006 A ATOM 15 C LIG 1 -3.631 2.349 2.129 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -4.146 3.364 1.324 0.00 0.00 +0.000 A ATOM 17 C LIG 1 -4.604 3.070 0.041 0.00 0.00 +0.000 A ATOM 18 C LIG 1 -4.556 1.757 -0.436 0.00 0.00 +0.006 A ENDBRANCH 12 13 BRANCH 12 19 ATOM 19 C LIG 1 -5.230 -1.182 -0.896 0.00 0.00 -0.023 A ATOM 20 C LIG 1 -6.494 -1.083 -0.282 0.00 0.00 +0.006 A ATOM 21 C LIG 1 -7.656 -1.470 -0.953 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -7.577 -1.976 -2.247 0.00 0.00 +0.000 A ATOM 23 C LIG 1 -6.334 -2.112 -2.862 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -5.170 -1.723 -2.193 0.00 0.00 +0.006 A ENDBRANCH 12 19 ENDBRANCH 9 12 ENDBRANCH 3 8 BRANCH 1 25 ATOM 25 C LIG 1 2.664 0.026 0.805 0.00 0.00 +0.162 C BRANCH 25 26 ATOM 26 N LIG 1 3.414 1.208 0.361 0.00 0.00 -0.302 N ATOM 27 H LIG 1 2.871 2.059 0.270 0.00 0.00 +0.150 HD ATOM 28 C LIG 1 4.685 1.143 -0.164 0.00 0.00 +0.230 C ATOM 29 O LIG 1 5.342 0.101 -0.177 0.00 0.00 -0.274 OA BRANCH 28 30 ATOM 30 C LIG 1 5.239 2.505 -0.662 0.00 0.00 +0.137 C ATOM 31 C LIG 1 4.398 3.073 -1.806 0.00 0.00 +0.034 C BRANCH 30 32 ATOM 32 N LIG 1 6.691 2.408 -0.959 0.00 0.00 -0.309 NA ATOM 33 H LIG 1 7.092 1.797 -0.239 0.00 0.00 +0.122 HD ATOM 34 C LIG 1 6.996 1.824 -2.260 0.00 0.00 +0.101 C ENDBRANCH 30 32 ENDBRANCH 28 30 ENDBRANCH 25 26 BRANCH 25 35 ATOM 35 C LIG 1 2.405 0.124 2.335 0.00 0.00 +0.015 C ATOM 36 C LIG 1 1.083 -0.513 2.782 0.00 0.00 +0.010 C BRANCH 35 38 ATOM 37 C LIG 1 3.613 -0.225 4.591 0.00 0.00 +0.004 C ATOM 38 C LIG 1 3.606 -0.500 3.091 0.00 0.00 +0.002 C ENDBRANCH 35 38 ENDBRANCH 25 35 ENDBRANCH 1 25 TORSDOF 10