REMARK Name = BDB005078 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.284 1.218 -3.266 0.00 0.00 +0.034 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 2.138 0.840 -2.346 0.00 0.00 -0.006 C ATOM 3 C LIG 1 1.373 -0.245 -2.509 0.00 0.00 +0.071 C BRANCH 3 4 ATOM 4 N LIG 1 0.449 -0.606 -1.565 0.00 0.00 -0.288 N ATOM 5 H LIG 1 0.344 -0.016 -0.749 0.00 0.00 +0.155 HD ATOM 6 C LIG 1 -0.295 -1.768 -1.624 0.00 0.00 +0.248 C ATOM 7 O LIG 1 -0.312 -2.555 -2.564 0.00 0.00 -0.270 OA BRANCH 6 8 ATOM 8 C LIG 1 -1.137 -1.992 -0.404 0.00 0.00 +0.036 C ATOM 9 C LIG 1 -2.534 -2.338 -0.555 0.00 0.00 +0.053 C ATOM 10 C LIG 1 -3.369 -2.394 0.492 0.00 0.00 +0.099 C ATOM 11 C LIG 1 -2.882 -2.155 1.900 0.00 0.00 +0.078 C ATOM 12 C LIG 1 -1.353 -2.251 2.065 0.00 0.00 +0.035 C ATOM 13 C LIG 1 -0.567 -1.968 0.815 0.00 0.00 -0.013 C BRANCH 10 14 ATOM 14 O LIG 1 -4.689 -2.753 0.286 0.00 0.00 -0.496 OA BRANCH 14 15 ATOM 15 C LIG 1 -5.670 -1.972 0.973 0.00 0.00 +0.230 C BRANCH 15 16 ATOM 16 C LIG 1 -5.800 -0.571 0.373 0.00 0.00 +0.056 C BRANCH 16 17 ATOM 17 C LIG 1 -6.936 0.202 1.048 0.00 0.00 +0.087 C BRANCH 17 18 ATOM 18 N LIG 1 -7.153 1.584 0.602 0.00 0.00 -0.308 NA ATOM 19 C LIG 1 -6.025 2.460 0.897 0.00 0.00 +0.104 C ATOM 20 C LIG 1 -7.532 1.676 -0.805 0.00 0.00 +0.104 C ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 10 14 ENDBRANCH 6 8 ENDBRANCH 3 4 ENDBRANCH 1 2 BRANCH 1 21 ATOM 21 C LIG 1 3.218 2.714 -3.669 0.00 0.00 +0.035 C BRANCH 21 23 ATOM 22 C LIG 1 4.553 4.604 -2.683 0.00 0.00 +0.004 C ATOM 23 C LIG 1 3.563 3.706 -2.590 0.00 0.00 -0.034 C ENDBRANCH 21 23 ENDBRANCH 1 21 BRANCH 1 24 ATOM 24 C LIG 1 4.688 0.808 -2.731 0.00 0.00 +0.110 C BRANCH 24 25 ATOM 25 N LIG 1 4.848 1.013 -1.284 0.00 0.00 -0.328 N ATOM 26 H LIG 1 5.783 1.325 -1.041 0.00 0.00 +0.147 HD BRANCH 25 27 ATOM 27 C LIG 1 4.497 -0.067 -0.445 0.00 0.00 +0.130 A ATOM 28 C LIG 1 4.385 0.145 0.943 0.00 0.00 +0.041 A ATOM 29 C LIG 1 3.968 -0.956 1.717 0.00 0.00 +0.088 A ATOM 30 C LIG 1 3.823 -0.757 3.105 0.00 0.00 +0.063 A ATOM 31 C LIG 1 4.086 0.493 3.699 0.00 0.00 +0.015 A ATOM 32 C LIG 1 4.491 1.571 2.926 0.00 0.00 +0.002 A ATOM 33 N LIG 1 3.699 -2.143 1.131 0.00 0.00 -0.235 NA ATOM 34 C LIG 1 3.848 -2.236 -0.195 0.00 0.00 +0.223 A ATOM 35 C LIG 1 4.634 1.399 1.556 0.00 0.00 +0.013 A ATOM 36 N LIG 1 4.242 -1.258 -1.005 0.00 0.00 -0.220 NA BRANCH 30 37 ATOM 37 C LIG 1 3.367 -1.832 4.042 0.00 0.00 +0.244 C ATOM 38 O LIG 1 3.139 -1.599 5.225 0.00 0.00 -0.270 OA ATOM 39 N LIG 1 3.201 -3.094 3.554 0.00 0.00 -0.325 N ATOM 40 H LIG 1 3.336 -3.293 2.567 0.00 0.00 +0.145 HD ATOM 41 H LIG 1 2.862 -3.818 4.170 0.00 0.00 +0.145 HD ENDBRANCH 30 37 ENDBRANCH 25 27 ENDBRANCH 24 25 ENDBRANCH 1 24 TORSDOF 14