REMARK Name = BDB009814 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.483 -1.748 -1.362 0.00 0.00 +0.058 C ATOM 2 C LIG 1 -0.200 -1.755 -0.510 0.00 0.00 +0.223 C ATOM 3 O LIG 1 0.677 -2.592 -0.745 0.00 0.00 -0.275 OA ATOM 4 N LIG 1 -0.126 -0.896 0.586 0.00 0.00 -0.289 N ATOM 5 C LIG 1 -0.887 0.384 0.641 0.00 0.00 +0.114 C ATOM 6 C LIG 1 -2.179 0.413 -0.216 0.00 0.00 +0.045 C ATOM 7 C LIG 1 -1.941 -0.293 -1.550 0.00 0.00 +0.027 C ENDROOT BRANCH 5 8 ATOM 8 C LIG 1 -1.228 0.789 2.080 0.00 0.00 -0.026 A ATOM 9 C LIG 1 -0.800 2.033 2.578 0.00 0.00 +0.007 A ATOM 10 C LIG 1 -1.113 2.425 3.883 0.00 0.00 +0.020 A ATOM 11 C LIG 1 -1.857 1.578 4.700 0.00 0.00 +0.041 A ATOM 12 CL LIG 1 -2.245 2.061 6.308 0.00 0.00 -0.084 Cl ATOM 13 C LIG 1 -2.288 0.340 4.226 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -1.976 -0.054 2.921 0.00 0.00 +0.007 A ENDBRANCH 5 8 BRANCH 6 15 ATOM 15 C LIG 1 -2.726 1.817 -0.467 0.00 0.00 -0.041 A ATOM 16 C LIG 1 -1.943 2.840 -1.025 0.00 0.00 +0.024 A ATOM 17 C LIG 1 -2.485 4.109 -1.241 0.00 0.00 +0.041 A ATOM 18 CL LIG 1 -1.509 5.352 -1.920 0.00 0.00 -0.084 Cl ATOM 19 C LIG 1 -3.810 4.376 -0.916 0.00 0.00 +0.020 A ATOM 20 C LIG 1 -4.601 3.367 -0.374 0.00 0.00 +0.002 A ATOM 21 C LIG 1 -4.065 2.096 -0.154 0.00 0.00 +0.004 A ENDBRANCH 6 15 BRANCH 1 23 ATOM 22 C LIG 1 -2.103 -2.125 -3.896 0.00 0.00 +0.005 C ATOM 23 C LIG 1 -1.133 -2.383 -2.749 0.00 0.00 +0.013 C ENDBRANCH 1 23 BRANCH 4 24 ATOM 24 C LIG 1 1.129 -0.942 1.397 0.00 0.00 +0.095 C BRANCH 24 25 ATOM 25 C LIG 1 1.084 -2.160 2.302 0.00 0.00 +0.011 C ATOM 26 C LIG 1 2.257 -2.543 3.172 0.00 0.00 +0.006 C ATOM 27 C LIG 1 1.830 -3.449 2.051 0.00 0.00 +0.006 C ENDBRANCH 24 25 BRANCH 24 28 ATOM 28 C LIG 1 2.433 -0.752 0.573 0.00 0.00 +0.128 C BRANCH 28 29 ATOM 29 N LIG 1 2.266 0.324 -0.428 0.00 0.00 -0.192 NA ATOM 30 H LIG 1 2.030 0.013 -1.372 0.00 0.00 +0.148 HD BRANCH 29 31 ATOM 31 S LIG 1 3.267 1.675 -0.358 0.00 0.00 +0.032 S ATOM 32 O LIG 1 3.207 2.151 1.012 0.00 0.00 -0.158 OA ATOM 33 O LIG 1 2.803 2.517 -1.443 0.00 0.00 -0.158 OA BRANCH 31 34 ATOM 34 C LIG 1 4.923 1.078 -0.713 0.00 0.00 +0.148 C ATOM 35 C LIG 1 5.126 0.452 -2.117 0.00 0.00 +0.028 C ATOM 36 C LIG 1 6.527 1.106 -2.114 0.00 0.00 +0.004 C ATOM 37 C LIG 1 5.955 2.155 -1.129 0.00 0.00 +0.028 C ENDBRANCH 31 34 ENDBRANCH 29 31 ENDBRANCH 28 29 ENDBRANCH 24 28 ENDBRANCH 4 24 BRANCH 1 38 ATOM 38 C LIG 1 -2.461 -2.657 -0.576 0.00 0.00 +0.136 C BRANCH 38 39 ATOM 39 C LIG 1 -3.872 -2.698 -1.103 0.00 0.00 +0.306 C ATOM 40 O LIG 1 -4.664 -1.774 -0.991 0.00 0.00 -0.251 OA BRANCH 39 41 ATOM 41 O LIG 1 -4.194 -3.859 -1.716 0.00 0.00 -0.481 OA ATOM 42 H LIG 1 -3.476 -4.520 -1.757 0.00 0.00 +0.295 HD ENDBRANCH 39 41 ENDBRANCH 38 39 ENDBRANCH 1 38 TORSDOF 12