REMARK Name = BDB059850 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.052 -1.289 -1.638 0.00 0.00 +0.003 A ATOM 2 C LIG 1 -0.043 -0.358 -1.301 0.00 0.00 +0.046 A ATOM 3 C LIG 1 0.511 0.456 -2.291 0.00 0.00 +0.079 A ATOM 4 C LIG 1 1.498 1.344 -1.774 0.00 0.00 +0.041 A ATOM 5 C LIG 1 1.699 1.192 -0.418 0.00 0.00 +0.010 A ATOM 6 N LIG 1 0.140 0.396 -3.598 0.00 0.00 -0.254 NA ATOM 7 C LIG 1 -0.794 -0.520 -3.901 0.00 0.00 +0.112 A ATOM 8 S LIG 1 0.690 -0.025 0.227 0.00 0.00 -0.089 S ATOM 9 C LIG 1 -1.400 -1.366 -2.993 0.00 0.00 +0.029 A ENDROOT BRANCH 1 13 ATOM 10 C LIG 1 -3.680 -2.166 2.641 0.00 0.00 +0.047 C ATOM 11 C LIG 1 -2.882 -2.609 1.444 0.00 0.00 -0.007 A ATOM 12 C LIG 1 -2.536 -1.738 0.389 0.00 0.00 +0.132 A ATOM 13 C LIG 1 -1.656 -2.174 -0.632 0.00 0.00 +0.027 A ATOM 14 C LIG 1 -1.261 -3.528 -0.643 0.00 0.00 +0.032 A ATOM 15 C LIG 1 -1.678 -4.405 0.352 0.00 0.00 +0.042 A ATOM 16 CL LIG 1 -1.176 -6.049 0.309 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -2.469 -3.950 1.399 0.00 0.00 +0.027 A BRANCH 12 18 ATOM 18 O LIG 1 -3.022 -0.456 0.491 0.00 0.00 -0.488 OA BRANCH 18 19 ATOM 19 C LIG 1 -3.722 0.071 -0.656 0.00 0.00 +0.179 C ATOM 20 C LIG 1 -5.225 0.239 -0.362 0.00 0.00 +0.040 C ATOM 21 C LIG 1 -5.953 -1.083 -0.137 0.00 0.00 +0.012 C ATOM 22 C LIG 1 -5.441 1.196 0.822 0.00 0.00 +0.087 C ATOM 23 N LIG 1 -4.540 2.357 0.836 0.00 0.00 -0.315 NA ATOM 24 H LIG 1 -3.772 2.152 1.480 0.00 0.00 +0.122 HD ATOM 25 C LIG 1 -3.967 2.620 -0.481 0.00 0.00 +0.084 C ATOM 26 C LIG 1 -3.109 1.450 -0.972 0.00 0.00 +0.060 C ENDBRANCH 18 19 ENDBRANCH 12 18 ENDBRANCH 1 13 BRANCH 5 27 ATOM 27 C LIG 1 2.651 1.941 0.468 0.00 0.00 +0.158 C BRANCH 27 28 ATOM 28 N LIG 1 3.969 1.366 0.340 0.00 0.00 -0.237 N ATOM 29 C LIG 1 4.474 0.442 1.212 0.00 0.00 +0.226 C ATOM 30 O LIG 1 3.957 -0.035 2.206 0.00 0.00 -0.275 OA ATOM 31 C LIG 1 5.848 0.078 0.773 0.00 0.00 +0.094 C ATOM 32 C LIG 1 7.016 1.045 0.774 0.00 0.00 -0.011 C ATOM 33 C LIG 1 6.973 2.270 1.655 0.00 0.00 +0.012 C ATOM 34 C LIG 1 8.399 0.454 0.647 0.00 0.00 +0.012 C ATOM 35 C LIG 1 6.115 0.962 -0.443 0.00 0.00 +0.094 C ATOM 36 C LIG 1 4.871 1.761 -0.607 0.00 0.00 +0.226 C ATOM 37 O LIG 1 4.750 2.620 -1.463 0.00 0.00 -0.275 OA ENDBRANCH 27 28 ENDBRANCH 5 27 TORSDOF 5