REMARK Name = BDB013342 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.167 -0.585 0.398 0.00 0.00 -0.289 N ATOM 2 C LIG 1 -1.070 0.174 -0.498 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -2.191 0.893 0.302 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -2.890 -0.104 1.234 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -1.893 -0.774 2.200 0.00 0.00 +0.055 C ATOM 6 C LIG 1 -2.622 -1.924 2.924 0.00 0.00 +0.021 C ATOM 7 C LIG 1 -0.678 -1.348 1.449 0.00 0.00 +0.223 C ATOM 8 O LIG 1 -0.111 -2.361 1.858 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -1.577 -0.654 -1.682 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -2.055 -1.968 -1.549 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -2.523 -2.678 -2.659 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -2.523 -2.082 -3.915 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 -3.101 -2.957 -5.279 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -2.058 -0.781 -4.074 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -1.587 -0.073 -2.966 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 -3.130 1.733 -0.553 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -2.776 3.061 -0.851 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -3.600 3.854 -1.652 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -3.140 5.473 -2.007 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -4.785 3.342 -2.172 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -5.148 2.027 -1.887 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -4.327 1.229 -1.085 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 1.245 -0.839 -0.011 0.00 0.00 +0.095 C BRANCH 23 24 ATOM 24 C LIG 1 1.308 -1.989 -1.000 0.00 0.00 +0.011 C ATOM 25 C LIG 1 2.614 -2.468 -1.590 0.00 0.00 +0.006 C ATOM 26 C LIG 1 1.573 -1.855 -2.483 0.00 0.00 +0.006 C ENDBRANCH 23 24 BRANCH 23 27 ATOM 27 C LIG 1 1.971 0.475 -0.417 0.00 0.00 +0.132 C BRANCH 27 29 ATOM 28 C LIG 1 4.260 0.958 -1.232 0.00 0.00 +0.131 C ATOM 29 N LIG 1 3.437 0.424 -0.128 0.00 0.00 -0.177 NA BRANCH 29 30 ATOM 30 S LIG 1 3.855 1.024 1.419 0.00 0.00 +0.067 S ATOM 31 O LIG 1 2.931 0.489 2.395 0.00 0.00 -0.152 OA ATOM 32 O LIG 1 4.055 2.453 1.288 0.00 0.00 -0.152 OA BRANCH 30 33 ATOM 33 C LIG 1 5.447 0.373 1.861 0.00 0.00 +0.143 A ATOM 34 S LIG 1 5.636 -1.321 1.712 0.00 0.00 -0.077 S ATOM 35 C LIG 1 7.258 -1.250 2.253 0.00 0.00 +0.047 A ATOM 36 C LIG 1 7.652 0.038 2.542 0.00 0.00 +0.010 A ATOM 37 C LIG 1 6.604 0.977 2.316 0.00 0.00 +0.036 A ENDBRANCH 30 33 ENDBRANCH 29 30 ENDBRANCH 27 29 ENDBRANCH 23 27 ENDBRANCH 1 23 BRANCH 5 38 ATOM 38 C LIG 1 -1.290 0.200 3.242 0.00 0.00 +0.136 C BRANCH 38 39 ATOM 39 C LIG 1 -2.314 0.996 4.000 0.00 0.00 +0.306 C ATOM 40 O LIG 1 -3.006 0.600 4.922 0.00 0.00 -0.251 OA BRANCH 39 41 ATOM 41 O LIG 1 -2.445 2.251 3.532 0.00 0.00 -0.481 OA ATOM 42 H LIG 1 -3.127 2.651 4.112 0.00 0.00 +0.295 HD ENDBRANCH 39 41 ENDBRANCH 38 39 ENDBRANCH 5 38 TORSDOF 11