REMARK Name = BDB045485 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.954 -1.450 -3.793 0.00 0.00 +0.068 C ATOM 2 C LIG 1 -3.465 -1.298 -2.391 0.00 0.00 +0.069 C ATOM 3 C LIG 1 -2.216 -1.889 -1.885 0.00 0.00 +0.058 C ATOM 4 C LIG 1 -1.343 -2.611 -2.603 0.00 0.00 -0.004 C ATOM 5 C LIG 1 -2.155 -1.467 -0.461 0.00 0.00 +0.272 C ATOM 6 O LIG 1 -1.280 -1.756 0.335 0.00 0.00 -0.268 OA ATOM 7 N LIG 1 -3.326 -0.703 -0.318 0.00 0.00 -0.157 N ATOM 8 N LIG 1 -4.097 -0.614 -1.478 0.00 0.00 -0.177 NA ENDROOT BRANCH 7 9 ATOM 9 C LIG 1 -3.793 -0.045 0.848 0.00 0.00 +0.060 A ATOM 10 C LIG 1 -3.100 -0.105 2.066 0.00 0.00 +0.026 A ATOM 11 C LIG 1 -3.583 0.552 3.209 0.00 0.00 +0.017 A ATOM 12 C LIG 1 -4.772 1.283 3.152 0.00 0.00 +0.059 A ATOM 13 C LIG 1 -5.472 1.355 1.944 0.00 0.00 +0.017 A ATOM 14 C LIG 1 -4.986 0.697 0.807 0.00 0.00 +0.026 A BRANCH 12 15 ATOM 15 C LIG 1 -5.325 1.992 4.333 0.00 0.00 +0.337 C ATOM 16 O LIG 1 -6.332 2.675 4.349 0.00 0.00 -0.245 OA BRANCH 15 17 ATOM 17 O LIG 1 -4.591 1.808 5.446 0.00 0.00 -0.477 OA ATOM 18 H LIG 1 -5.073 2.320 6.131 0.00 0.00 +0.295 HD ENDBRANCH 15 17 ENDBRANCH 12 15 ENDBRANCH 7 9 BRANCH 4 19 ATOM 19 C LIG 1 -0.039 -3.180 -2.111 0.00 0.00 +0.102 C BRANCH 19 20 ATOM 20 C LIG 1 1.154 -2.399 -2.534 0.00 0.00 +0.109 A ATOM 21 O LIG 1 1.193 -1.098 -2.133 0.00 0.00 -0.464 OA ATOM 22 C LIG 1 2.363 -0.568 -2.590 0.00 0.00 +0.110 A ATOM 23 C LIG 1 3.063 -1.519 -3.303 0.00 0.00 +0.045 A ATOM 24 C LIG 1 2.284 -2.701 -3.265 0.00 0.00 +0.045 A BRANCH 22 25 ATOM 25 C LIG 1 2.620 0.853 -2.234 0.00 0.00 +0.111 C BRANCH 25 26 ATOM 26 C LIG 1 3.268 1.007 -0.873 0.00 0.00 -0.010 A ATOM 27 C LIG 1 4.620 1.319 -0.672 0.00 0.00 +0.130 A ATOM 28 C LIG 1 5.161 1.475 0.615 0.00 0.00 +0.036 A ATOM 29 C LIG 1 4.353 1.300 1.748 0.00 0.00 -0.045 A ATOM 30 C LIG 1 4.952 1.469 3.118 0.00 0.00 +0.044 C ATOM 31 C LIG 1 2.995 0.968 1.576 0.00 0.00 -0.047 A ATOM 32 C LIG 1 2.080 0.761 2.755 0.00 0.00 +0.044 C ATOM 33 C LIG 1 2.473 0.828 0.275 0.00 0.00 +0.010 A BRANCH 27 34 ATOM 34 N LIG 1 5.529 1.506 -1.794 0.00 0.00 +0.057 N ATOM 35 O LIG 1 6.146 2.578 -1.848 0.00 0.00 -0.126 OA ATOM 36 O LIG 1 5.632 0.579 -2.610 0.00 0.00 -0.126 OA ENDBRANCH 27 34 ENDBRANCH 25 26 ENDBRANCH 22 25 ENDBRANCH 19 20 ENDBRANCH 4 19 TORSDOF 8