REMARK Name = BDB052568 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.079 0.468 0.283 0.00 0.00 +0.195 A ATOM 2 N LIG 1 0.683 -0.363 -0.440 0.00 0.00 -0.187 NA ATOM 3 C LIG 1 0.031 -1.268 -1.187 0.00 0.00 +0.222 A ATOM 4 C LIG 1 -1.333 -1.373 -1.238 0.00 0.00 +0.134 A ATOM 5 C LIG 1 -2.011 -0.472 -0.459 0.00 0.00 +0.222 A ATOM 6 N LIG 1 -1.416 0.456 0.305 0.00 0.00 -0.187 NA ENDROOT BRANCH 5 7 ATOM 7 O LIG 1 -3.389 -0.546 -0.502 0.00 0.00 -0.476 OA BRANCH 7 8 ATOM 8 C LIG 1 -4.036 0.344 0.417 0.00 0.00 +0.235 C BRANCH 8 9 ATOM 9 C LIG 1 -5.550 0.143 0.325 0.00 0.00 +0.076 C BRANCH 9 10 ATOM 10 C LIG 1 -6.000 -1.164 0.939 0.00 0.00 -0.044 A ATOM 11 C LIG 1 -6.307 -1.238 2.304 0.00 0.00 +0.005 A ATOM 12 C LIG 1 -6.706 -2.450 2.875 0.00 0.00 +0.019 A ATOM 13 C LIG 1 -6.798 -3.600 2.086 0.00 0.00 +0.052 A ATOM 14 C LIG 1 -6.489 -3.534 0.725 0.00 0.00 +0.019 A ATOM 15 C LIG 1 -6.090 -2.322 0.155 0.00 0.00 +0.005 A BRANCH 13 16 ATOM 16 C LIG 1 -7.206 -4.844 2.671 0.00 0.00 +0.099 C ATOM 17 N LIG 1 -7.535 -5.852 3.143 0.00 0.00 -0.191 NA ENDBRANCH 13 16 ENDBRANCH 9 10 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 5 7 BRANCH 3 18 ATOM 18 O LIG 1 0.751 -2.172 -1.944 0.00 0.00 -0.476 OA BRANCH 18 19 ATOM 19 C LIG 1 2.167 -1.949 -1.942 0.00 0.00 +0.235 C BRANCH 19 20 ATOM 20 C LIG 1 2.836 -2.610 -0.732 0.00 0.00 +0.076 C BRANCH 20 21 ATOM 21 C LIG 1 4.228 -2.080 -0.487 0.00 0.00 -0.044 A ATOM 22 C LIG 1 5.274 -2.384 -1.368 0.00 0.00 +0.005 A ATOM 23 C LIG 1 6.559 -1.885 -1.139 0.00 0.00 +0.019 A ATOM 24 C LIG 1 6.813 -1.078 -0.026 0.00 0.00 +0.052 A ATOM 25 C LIG 1 5.774 -0.772 0.858 0.00 0.00 +0.019 A ATOM 26 C LIG 1 4.490 -1.272 0.629 0.00 0.00 +0.005 A BRANCH 24 27 ATOM 27 C LIG 1 8.134 -0.571 0.207 0.00 0.00 +0.099 C ATOM 28 N LIG 1 9.204 -0.158 0.380 0.00 0.00 -0.191 NA ENDBRANCH 24 27 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 3 18 BRANCH 1 29 ATOM 29 S LIG 1 0.733 1.662 1.308 0.00 0.00 -0.071 S BRANCH 29 30 ATOM 30 C LIG 1 2.192 2.043 0.268 0.00 0.00 +0.162 C BRANCH 30 31 ATOM 31 C LIG 1 3.284 2.705 1.106 0.00 0.00 +0.318 C ATOM 32 O LIG 1 3.113 3.385 2.106 0.00 0.00 -0.250 OA BRANCH 31 33 ATOM 33 O LIG 1 4.532 2.490 0.610 0.00 0.00 -0.480 OA ATOM 34 H LIG 1 4.570 1.936 -0.193 0.00 0.00 +0.295 HD ENDBRANCH 31 33 ENDBRANCH 30 31 BRANCH 30 35 ATOM 35 C LIG 1 1.890 2.857 -1.003 0.00 0.00 +0.026 C BRANCH 35 36 ATOM 36 C LIG 1 1.623 4.363 -0.852 0.00 0.00 +0.001 C BRANCH 36 38 ATOM 37 C LIG 1 -0.925 4.316 -0.988 0.00 0.00 +0.004 C ATOM 38 C LIG 1 0.298 4.782 -0.214 0.00 0.00 -0.003 C ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 30 35 ENDBRANCH 29 30 ENDBRANCH 1 29 TORSDOF 17