REMARK Name = BDB001307 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.368 -0.580 -1.104 0.00 0.00 -0.295 N ATOM 2 H LIG 1 -0.400 -0.359 -0.921 0.00 0.00 +0.151 HD ATOM 3 C LIG 1 -1.520 -1.927 -1.285 0.00 0.00 +0.302 C ATOM 4 N LIG 1 -0.731 -2.683 -0.435 0.00 0.00 -0.285 N ATOM 5 C LIG 1 -0.131 -2.195 0.804 0.00 0.00 +0.116 C ATOM 6 C LIG 1 1.401 -2.398 0.835 0.00 0.00 +0.043 C ATOM 7 C LIG 1 1.782 -3.669 0.018 0.00 0.00 +0.010 C ATOM 8 C LIG 1 0.646 -4.692 -0.016 0.00 0.00 +0.019 C ATOM 9 C LIG 1 -0.585 -4.105 -0.707 0.00 0.00 +0.109 C ATOM 10 O LIG 1 -2.256 -2.411 -2.139 0.00 0.00 -0.253 OA ENDROOT BRANCH 1 11 ATOM 11 C LIG 1 -1.971 0.397 -1.997 0.00 0.00 +0.088 C BRANCH 11 12 ATOM 12 C LIG 1 -1.189 1.736 -1.903 0.00 0.00 +0.103 C BRANCH 12 14 ATOM 13 C LIG 1 0.730 1.184 -3.296 0.00 0.00 +0.101 C ATOM 14 N LIG 1 0.288 1.576 -1.957 0.00 0.00 -0.317 NA ATOM 15 H LIG 1 0.691 2.493 -1.752 0.00 0.00 +0.122 HD ENDBRANCH 12 14 ENDBRANCH 11 12 BRANCH 11 16 ATOM 16 C LIG 1 -3.493 0.571 -1.788 0.00 0.00 +0.027 C BRANCH 16 17 ATOM 17 C LIG 1 -4.061 0.388 -0.358 0.00 0.00 -0.009 C ATOM 18 C LIG 1 -3.496 1.346 0.698 0.00 0.00 +0.003 C ATOM 19 C LIG 1 -3.968 2.785 0.504 0.00 0.00 +0.000 C ATOM 20 C LIG 1 -5.492 2.871 0.485 0.00 0.00 +0.000 C ATOM 21 C LIG 1 -6.103 1.927 -0.546 0.00 0.00 +0.000 C ATOM 22 C LIG 1 -5.601 0.494 -0.373 0.00 0.00 +0.003 C ENDBRANCH 16 17 ENDBRANCH 11 16 ENDBRANCH 1 11 BRANCH 6 23 ATOM 23 C LIG 1 2.245 -1.131 0.417 0.00 0.00 +0.095 C BRANCH 23 24 ATOM 24 C LIG 1 3.746 -1.474 0.482 0.00 0.00 -0.015 A ATOM 25 C LIG 1 4.547 -1.477 -0.676 0.00 0.00 +0.025 A ATOM 26 C LIG 1 5.911 -1.788 -0.614 0.00 0.00 +0.052 A ATOM 27 C LIG 1 6.496 -2.104 0.614 0.00 0.00 +0.019 A ATOM 28 C LIG 1 5.721 -2.111 1.772 0.00 0.00 +0.002 A ATOM 29 C LIG 1 4.361 -1.799 1.707 0.00 0.00 +0.006 A BRANCH 26 30 ATOM 30 C LIG 1 6.706 -1.780 -1.807 0.00 0.00 +0.099 C ATOM 31 N LIG 1 7.359 -1.769 -2.766 0.00 0.00 -0.191 NA ENDBRANCH 26 30 ENDBRANCH 23 24 BRANCH 23 32 ATOM 32 O LIG 1 1.901 -0.809 -0.935 0.00 0.00 -0.384 OA ATOM 33 H LIG 1 1.537 0.096 -0.987 0.00 0.00 +0.211 HD ENDBRANCH 23 32 BRANCH 23 34 ATOM 34 C LIG 1 1.932 0.101 1.325 0.00 0.00 +0.040 C BRANCH 34 35 ATOM 35 C LIG 1 2.799 1.345 1.048 0.00 0.00 +0.005 C BRANCH 35 36 ATOM 36 C LIG 1 2.477 2.540 1.957 0.00 0.00 +0.028 C BRANCH 36 37 ATOM 37 C LIG 1 1.227 3.323 1.552 0.00 0.00 +0.159 C BRANCH 37 38 ATOM 38 O LIG 1 0.023 2.583 1.722 0.00 0.00 -0.383 OA ATOM 39 C LIG 1 -0.457 2.591 3.060 0.00 0.00 +0.193 C ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 23 34 ENDBRANCH 6 23 TORSDOF 14