REMARK Name = BDB051238 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.175 -0.518 2.741 0.00 0.00 +0.146 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -1.359 -1.192 2.174 0.00 0.00 -0.326 N ATOM 3 C LIG 1 -2.149 -0.629 1.174 0.00 0.00 +0.034 A ATOM 4 C LIG 1 -3.363 -1.233 0.759 0.00 0.00 -0.020 A ATOM 5 C LIG 1 -4.167 -0.604 -0.224 0.00 0.00 +0.012 A ATOM 6 C LIG 1 -3.781 0.583 -0.861 0.00 0.00 -0.015 A ATOM 7 C LIG 1 -2.565 1.149 -0.478 0.00 0.00 +0.008 A ATOM 8 C LIG 1 -3.842 -2.553 1.378 0.00 0.00 -0.007 C ATOM 9 C LIG 1 -4.372 -3.545 0.317 0.00 0.00 +0.016 C ATOM 10 C LIG 1 -4.978 -2.256 2.378 0.00 0.00 +0.016 C ATOM 11 C LIG 1 -2.668 -3.254 2.085 0.00 0.00 +0.030 C ATOM 12 C LIG 1 -1.774 0.551 0.510 0.00 0.00 +0.024 A ATOM 13 C LIG 1 -1.906 -2.288 2.967 0.00 0.00 +0.106 C BRANCH 6 14 ATOM 14 C LIG 1 -4.636 1.290 -1.910 0.00 0.00 +0.210 C BRANCH 14 15 ATOM 15 C LIG 1 -5.472 2.429 -1.335 0.00 0.00 -0.015 A ATOM 16 C LIG 1 -5.350 3.724 -1.867 0.00 0.00 +0.006 A ATOM 17 C LIG 1 -6.108 4.780 -1.357 0.00 0.00 +0.000 A ATOM 18 C LIG 1 -7.000 4.558 -0.311 0.00 0.00 +0.000 A ATOM 19 C LIG 1 -7.138 3.279 0.225 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -6.383 2.221 -0.284 0.00 0.00 +0.006 A ENDBRANCH 14 15 BRANCH 14 21 ATOM 21 N LIG 1 -5.522 0.342 -2.682 0.00 0.00 -0.056 NA ATOM 22 O LIG 1 -5.232 0.292 -3.884 0.00 0.00 -0.148 OA ENDBRANCH 14 21 ENDBRANCH 6 14 ENDBRANCH 1 2 BRANCH 1 23 ATOM 23 C LIG 1 1.125 -1.002 2.080 0.00 0.00 +0.248 C BRANCH 23 24 ATOM 24 O LIG 1 1.340 -0.302 0.852 0.00 0.00 -0.490 OA BRANCH 24 28 ATOM 25 C LIG 1 4.541 -1.273 -1.652 0.00 0.00 -0.030 A ATOM 26 C LIG 1 4.465 -1.873 -0.388 0.00 0.00 +0.009 A ATOM 27 C LIG 1 3.410 -1.580 0.482 0.00 0.00 +0.046 A ATOM 28 C LIG 1 2.412 -0.687 0.096 0.00 0.00 +0.121 A ATOM 29 C LIG 1 2.480 -0.091 -1.164 0.00 0.00 +0.046 A ATOM 30 C LIG 1 3.533 -0.380 -2.035 0.00 0.00 +0.009 A BRANCH 25 31 ATOM 31 C LIG 1 5.706 -1.562 -2.567 0.00 0.00 +0.146 C BRANCH 31 32 ATOM 32 N LIG 1 6.963 -0.992 -2.095 0.00 0.00 -0.253 N ATOM 33 C LIG 1 7.948 -1.828 -1.640 0.00 0.00 +0.401 C ATOM 34 O LIG 1 7.923 -3.048 -1.611 0.00 0.00 -0.226 OA BRANCH 33 35 ATOM 35 O LIG 1 9.043 -1.180 -1.207 0.00 0.00 -0.466 OA ATOM 36 H LIG 1 9.612 -1.909 -0.886 0.00 0.00 +0.297 HD ENDBRANCH 33 35 BRANCH 32 37 ATOM 37 C LIG 1 7.059 0.461 -1.944 0.00 0.00 +0.231 C BRANCH 37 38 ATOM 38 C LIG 1 6.606 0.928 -0.561 0.00 0.00 +0.325 C ATOM 39 O LIG 1 6.859 0.370 0.500 0.00 0.00 -0.249 OA BRANCH 38 40 ATOM 40 O LIG 1 5.884 2.083 -0.679 0.00 0.00 -0.464 OA BRANCH 40 42 ATOM 41 C LIG 1 4.445 3.743 0.255 0.00 0.00 +0.048 C ATOM 42 C LIG 1 5.333 2.552 0.556 0.00 0.00 +0.229 C ENDBRANCH 40 42 ENDBRANCH 38 40 ENDBRANCH 37 38 ENDBRANCH 32 37 ENDBRANCH 31 32 ENDBRANCH 25 31 ENDBRANCH 24 28 ENDBRANCH 23 24 ENDBRANCH 1 23 TORSDOF 14