REMARK Name = BDB044069 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.554 1.287 -1.120 0.00 0.00 +0.048 A ATOM 2 C LIG 1 0.985 2.563 -0.762 0.00 0.00 +0.025 A ATOM 3 C LIG 1 2.076 2.724 0.098 0.00 0.00 +0.010 A ATOM 4 C LIG 1 2.768 1.611 0.586 0.00 0.00 -0.021 A ATOM 5 C LIG 1 2.339 0.332 0.214 0.00 0.00 +0.010 A ATOM 6 C LIG 1 1.247 0.172 -0.644 0.00 0.00 +0.025 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 3.894 1.816 1.501 0.00 0.00 +0.058 C ATOM 8 C LIG 1 5.097 1.245 1.358 0.00 0.00 +0.176 C ATOM 9 C LIG 1 6.226 1.472 2.295 0.00 0.00 +0.231 C ATOM 10 O LIG 1 6.265 2.154 3.295 0.00 0.00 -0.283 OA ATOM 11 C LIG 1 7.293 0.662 1.720 0.00 0.00 +0.068 A ATOM 12 C LIG 1 6.789 0.056 0.568 0.00 0.00 +0.152 A ATOM 13 C LIG 1 7.585 -0.781 -0.195 0.00 0.00 +0.079 A ATOM 14 C LIG 1 8.905 -0.992 0.247 0.00 0.00 +0.017 A ATOM 15 C LIG 1 9.400 -0.372 1.414 0.00 0.00 +0.002 A ATOM 16 C LIG 1 8.586 0.472 2.168 0.00 0.00 +0.015 A ATOM 17 O LIG 1 5.474 0.390 0.331 0.00 0.00 -0.451 OA BRANCH 13 18 ATOM 18 C LIG 1 7.132 -1.464 -1.434 0.00 0.00 +0.245 C ATOM 19 O LIG 1 7.845 -2.279 -2.007 0.00 0.00 -0.270 OA ATOM 20 N LIG 1 5.900 -1.152 -1.932 0.00 0.00 -0.325 N ATOM 21 H LIG 1 5.634 -1.574 -2.812 0.00 0.00 +0.145 HD ATOM 22 H LIG 1 5.311 -0.423 -1.552 0.00 0.00 +0.145 HD ENDBRANCH 13 18 ENDBRANCH 4 7 BRANCH 1 23 ATOM 23 N LIG 1 -0.541 1.069 -2.004 0.00 0.00 -0.221 N ATOM 24 H LIG 1 -0.634 0.151 -2.436 0.00 0.00 +0.173 HD BRANCH 23 25 ATOM 25 S LIG 1 -2.024 1.833 -1.789 0.00 0.00 +0.043 S ATOM 26 O LIG 1 -2.900 1.236 -2.775 0.00 0.00 -0.155 OA ATOM 27 O LIG 1 -1.820 3.265 -1.763 0.00 0.00 -0.155 OA BRANCH 25 28 ATOM 28 C LIG 1 -2.526 1.307 -0.149 0.00 0.00 +0.190 C BRANCH 28 29 ATOM 29 C LIG 1 -2.657 -0.203 0.038 0.00 0.00 +0.040 C BRANCH 29 30 ATOM 30 C LIG 1 -3.895 -0.829 -0.620 0.00 0.00 +0.086 C BRANCH 30 35 ATOM 31 C LIG 1 -8.537 -1.593 0.601 0.00 0.00 +0.105 C ATOM 32 N LIG 1 -7.274 -2.248 0.258 0.00 0.00 -0.303 NA ATOM 33 C LIG 1 -6.223 -1.935 1.245 0.00 0.00 +0.099 C ATOM 34 C LIG 1 -5.603 -0.519 1.122 0.00 0.00 +0.100 C ATOM 35 N LIG 1 -5.140 -0.151 -0.234 0.00 0.00 -0.300 NA ATOM 36 C LIG 1 -6.224 -0.439 -1.199 0.00 0.00 +0.100 C ATOM 37 C LIG 1 -6.820 -1.863 -1.094 0.00 0.00 +0.099 C ENDBRANCH 30 35 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 25 28 ENDBRANCH 23 25 ENDBRANCH 1 23 TORSDOF 8