REMARK Name = BDB013356 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.375 0.691 0.517 0.00 0.00 -0.288 N ATOM 2 C LIG 1 1.357 -0.333 0.076 0.00 0.00 +0.114 C ATOM 3 C LIG 1 2.811 0.172 -0.129 0.00 0.00 +0.045 C ATOM 4 C LIG 1 2.802 1.593 -0.691 0.00 0.00 +0.026 C ATOM 5 C LIG 1 2.049 2.555 0.237 0.00 0.00 +0.055 C ATOM 6 C LIG 1 2.006 3.938 -0.452 0.00 0.00 +0.021 C ATOM 7 C LIG 1 0.612 2.062 0.418 0.00 0.00 +0.223 C ATOM 8 O LIG 1 -0.301 2.882 0.548 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 1.376 -1.538 1.022 0.00 0.00 -0.026 A ATOM 10 C LIG 1 1.671 -1.387 2.389 0.00 0.00 +0.007 A ATOM 11 C LIG 1 1.714 -2.497 3.234 0.00 0.00 +0.020 A ATOM 12 C LIG 1 1.460 -3.768 2.722 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 1.504 -5.133 3.766 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 1.168 -3.938 1.371 0.00 0.00 +0.020 A ATOM 15 C LIG 1 1.128 -2.828 0.523 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 3.645 -0.755 -1.008 0.00 0.00 -0.041 A ATOM 17 C LIG 1 4.763 -1.406 -0.460 0.00 0.00 +0.024 A ATOM 18 C LIG 1 5.539 -2.263 -1.243 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 6.905 -3.049 -0.551 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 5.216 -2.485 -2.579 0.00 0.00 +0.020 A ATOM 21 C LIG 1 4.109 -1.846 -3.136 0.00 0.00 +0.002 A ATOM 22 C LIG 1 3.328 -0.988 -2.357 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 -1.055 0.251 0.557 0.00 0.00 +0.099 C BRANCH 23 24 ATOM 24 C LIG 1 -1.637 0.520 1.934 0.00 0.00 +0.011 C ATOM 25 C LIG 1 -2.938 -0.113 2.362 0.00 0.00 +0.006 C ATOM 26 C LIG 1 -1.648 -0.561 2.992 0.00 0.00 +0.006 C ENDBRANCH 23 24 BRANCH 23 27 ATOM 27 C LIG 1 -1.916 0.901 -0.567 0.00 0.00 +0.154 C BRANCH 27 28 ATOM 28 N LIG 1 -2.966 -0.053 -1.102 0.00 0.00 -0.206 N BRANCH 28 31 ATOM 29 C LIG 1 -6.629 0.532 -0.942 0.00 0.00 +0.128 A ATOM 30 C LIG 1 -5.371 -0.032 -0.732 0.00 0.00 +0.066 A ATOM 31 C LIG 1 -4.257 0.561 -1.316 0.00 0.00 +0.054 A ATOM 32 C LIG 1 -4.415 1.698 -2.114 0.00 0.00 +0.025 A ATOM 33 C LIG 1 -5.681 2.260 -2.309 0.00 0.00 +0.005 A ATOM 34 C LIG 1 -6.797 1.677 -1.719 0.00 0.00 +0.042 A BRANCH 29 36 ATOM 35 C LIG 1 -8.675 -0.592 0.098 0.00 0.00 +0.135 C ATOM 36 N LIG 1 -7.740 -0.070 -0.376 0.00 0.00 -0.350 NA ENDBRANCH 29 36 ENDBRANCH 28 31 BRANCH 28 37 ATOM 37 S LIG 1 -2.386 -0.988 -2.426 0.00 0.00 +0.043 S ATOM 38 O LIG 1 -1.143 -1.606 -2.009 0.00 0.00 -0.155 OA ATOM 39 O LIG 1 -2.424 -0.180 -3.625 0.00 0.00 -0.155 OA ATOM 40 C LIG 1 -3.606 -2.282 -2.550 0.00 0.00 +0.218 C ENDBRANCH 28 37 ENDBRANCH 27 28 ENDBRANCH 23 27 ENDBRANCH 1 23 BRANCH 5 41 ATOM 41 C LIG 1 2.652 2.699 1.650 0.00 0.00 +0.136 C BRANCH 41 42 ATOM 42 C LIG 1 4.111 3.058 1.649 0.00 0.00 +0.306 C ATOM 43 O LIG 1 4.587 4.149 1.384 0.00 0.00 -0.251 OA BRANCH 42 44 ATOM 44 O LIG 1 4.903 2.012 1.951 0.00 0.00 -0.481 OA ATOM 45 H LIG 1 5.810 2.380 1.907 0.00 0.00 +0.295 HD ENDBRANCH 42 44 ENDBRANCH 41 42 ENDBRANCH 5 41 TORSDOF 12