REMARK Name = BDB014609 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.596 -0.564 1.158 0.00 0.00 +0.324 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.164 -0.354 1.663 0.00 0.00 +0.251 C ATOM 3 N LIG 1 -0.304 0.934 1.493 0.00 0.00 -0.310 N ATOM 4 H LIG 1 0.323 1.639 1.127 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 -0.535 -1.240 2.146 0.00 0.00 -0.272 OA BRANCH 3 6 ATOM 6 C LIG 1 -1.617 1.367 1.965 0.00 0.00 +0.136 C BRANCH 6 7 ATOM 7 C LIG 1 -2.790 0.744 1.173 0.00 0.00 +0.145 C BRANCH 7 8 ATOM 8 O LIG 1 -3.074 -0.567 1.687 0.00 0.00 -0.389 OA ATOM 9 H LIG 1 -2.215 -1.011 1.859 0.00 0.00 +0.210 HD ENDBRANCH 7 8 BRANCH 7 10 ATOM 10 C LIG 1 -4.065 1.617 1.314 0.00 0.00 +0.117 C BRANCH 10 11 ATOM 11 N LIG 1 -5.059 1.465 0.224 0.00 0.00 -0.295 NA ATOM 12 C LIG 1 -6.166 2.422 0.442 0.00 0.00 +0.120 C ATOM 13 C LIG 1 -7.324 2.264 -0.520 0.00 0.00 -0.030 A ATOM 14 C LIG 1 -7.529 1.056 -1.207 0.00 0.00 -0.042 A ATOM 15 C LIG 1 -8.625 0.921 -2.070 0.00 0.00 +0.004 A ATOM 16 C LIG 1 -9.529 1.971 -2.230 0.00 0.00 +0.000 A ATOM 17 C LIG 1 -9.340 3.165 -1.538 0.00 0.00 +0.000 A ATOM 18 C LIG 1 -6.532 -0.063 -1.067 0.00 0.00 +0.051 C ATOM 19 C LIG 1 -8.245 3.309 -0.684 0.00 0.00 +0.005 A ATOM 20 C LIG 1 -5.605 0.099 0.148 0.00 0.00 +0.089 C ENDBRANCH 10 11 ENDBRANCH 7 10 ENDBRANCH 6 7 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 21 ATOM 21 O LIG 1 2.137 -1.846 1.454 0.00 0.00 -0.481 OA BRANCH 21 23 ATOM 22 C LIG 1 3.447 -3.187 -0.041 0.00 0.00 +0.147 A ATOM 23 C LIG 1 2.213 -2.676 0.372 0.00 0.00 +0.147 A ATOM 24 C LIG 1 1.047 -3.089 -0.282 0.00 0.00 +0.047 A ATOM 25 C LIG 1 1.119 -3.972 -1.362 0.00 0.00 +0.004 A ATOM 26 C LIG 1 2.354 -4.466 -1.782 0.00 0.00 +0.002 A ATOM 27 C LIG 1 3.519 -4.083 -1.118 0.00 0.00 +0.032 A BRANCH 22 28 ATOM 28 S LIG 1 4.945 -2.719 0.783 0.00 0.00 +0.065 S ATOM 29 O LIG 1 6.059 -3.390 0.136 0.00 0.00 -0.153 OA ATOM 30 O LIG 1 4.750 -2.845 2.211 0.00 0.00 -0.153 OA BRANCH 28 33 ATOM 31 C LIG 1 4.231 0.099 -1.611 0.00 0.00 +0.027 C ATOM 32 C LIG 1 5.376 -0.750 -1.059 0.00 0.00 +0.091 C ATOM 33 N LIG 1 5.098 -1.051 0.396 0.00 0.00 -0.171 NA ATOM 34 C LIG 1 6.037 -0.351 1.334 0.00 0.00 +0.125 C ATOM 35 C LIG 1 6.340 1.083 0.870 0.00 0.00 +0.101 C ATOM 36 N LIG 1 6.893 1.198 -0.495 0.00 0.00 -0.303 NA ATOM 37 C LIG 1 8.287 1.636 -0.483 0.00 0.00 +0.105 C ATOM 38 C LIG 1 6.751 -0.064 -1.245 0.00 0.00 +0.104 C ENDBRANCH 28 33 ENDBRANCH 22 28 ENDBRANCH 21 23 ENDBRANCH 1 21 TORSDOF 10