REMARK Name = BDB045657 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.846 0.053 0.454 0.00 0.00 -0.018 A ATOM 2 C LIG 1 -1.385 0.808 -0.597 0.00 0.00 +0.009 A ATOM 3 C LIG 1 -2.765 0.833 -0.835 0.00 0.00 +0.012 A ATOM 4 C LIG 1 -3.651 0.108 -0.028 0.00 0.00 +0.017 A ATOM 5 C LIG 1 -3.117 -0.653 1.020 0.00 0.00 +0.012 A ATOM 6 C LIG 1 -1.736 -0.677 1.257 0.00 0.00 +0.009 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 -5.089 0.162 -0.311 0.00 0.00 +0.139 A ATOM 8 N LIG 1 -6.071 -0.243 0.568 0.00 0.00 -0.338 N ATOM 9 H LIG 1 -5.914 -0.606 1.496 0.00 0.00 +0.167 HD ATOM 10 C LIG 1 -7.299 -0.050 -0.011 0.00 0.00 +0.068 A ATOM 11 C LIG 1 -7.008 0.490 -1.255 0.00 0.00 +0.103 A ATOM 12 C LIG 1 -8.053 0.822 -2.128 0.00 0.00 +0.086 A ATOM 13 C LIG 1 -9.375 0.589 -1.705 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -9.649 0.030 -0.446 0.00 0.00 -0.048 A ATOM 15 C LIG 1 -11.076 -0.173 -0.016 0.00 0.00 +0.044 C ATOM 16 C LIG 1 -8.601 -0.289 0.435 0.00 0.00 +0.031 A ATOM 17 N LIG 1 -5.644 0.620 -1.423 0.00 0.00 -0.227 NA BRANCH 12 18 ATOM 18 C LIG 1 -7.790 1.406 -3.461 0.00 0.00 +0.339 C ATOM 19 O LIG 1 -8.690 1.709 -4.229 0.00 0.00 -0.245 OA BRANCH 18 20 ATOM 20 O LIG 1 -6.483 1.576 -3.763 0.00 0.00 -0.477 OA ATOM 21 H LIG 1 -5.869 1.284 -3.046 0.00 0.00 +0.295 HD ENDBRANCH 18 20 ENDBRANCH 12 18 ENDBRANCH 4 7 BRANCH 1 25 ATOM 22 C LIG 1 3.395 -0.040 1.179 0.00 0.00 +0.121 A ATOM 23 C LIG 1 2.506 0.284 2.204 0.00 0.00 +0.046 A ATOM 24 C LIG 1 1.128 0.315 1.972 0.00 0.00 +0.012 A ATOM 25 C LIG 1 0.604 0.023 0.704 0.00 0.00 -0.018 A ATOM 26 C LIG 1 1.510 -0.299 -0.319 0.00 0.00 +0.012 A ATOM 27 C LIG 1 2.892 -0.331 -0.087 0.00 0.00 +0.046 A BRANCH 22 28 ATOM 28 O LIG 1 4.713 -0.034 1.544 0.00 0.00 -0.487 OA BRANCH 28 29 ATOM 29 C LIG 1 5.670 -0.381 0.537 0.00 0.00 +0.266 C BRANCH 29 31 ATOM 30 C LIG 1 8.173 0.227 0.489 0.00 0.00 +0.040 A ATOM 31 C LIG 1 7.065 -0.361 1.129 0.00 0.00 +0.011 A ATOM 32 C LIG 1 7.248 -0.906 2.417 0.00 0.00 +0.009 A ATOM 33 C LIG 1 8.468 -0.800 3.083 0.00 0.00 +0.000 A ATOM 34 C LIG 1 9.528 -0.139 2.478 0.00 0.00 +0.002 A ATOM 35 C LIG 1 9.377 0.382 1.194 0.00 0.00 +0.024 A BRANCH 30 38 ATOM 36 C LIG 1 7.290 -1.250 -2.031 0.00 0.00 +0.109 C ATOM 37 C LIG 1 7.758 0.180 -1.988 0.00 0.00 +0.214 C ATOM 38 N LIG 1 8.159 0.753 -0.814 0.00 0.00 -0.285 N ATOM 39 H LIG 1 8.750 1.558 -0.992 0.00 0.00 +0.155 HD ATOM 40 O LIG 1 7.832 0.841 -3.027 0.00 0.00 -0.276 OA ENDBRANCH 30 38 ENDBRANCH 29 31 ENDBRANCH 28 29 ENDBRANCH 22 28 ENDBRANCH 1 25 TORSDOF 8