REMARK Name = BDB030135 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 S LIG 1 2.148 -1.678 -1.368 0.00 0.00 +0.074 S ATOM 2 O LIG 1 2.086 -3.118 -1.493 0.00 0.00 -0.152 OA ATOM 3 O LIG 1 3.036 -0.877 -2.181 0.00 0.00 -0.152 OA ENDROOT BRANCH 1 7 ATOM 4 C LIG 1 -2.086 -0.024 -1.803 0.00 0.00 +0.121 A ATOM 5 C LIG 1 -1.881 -1.333 -1.355 0.00 0.00 +0.047 A ATOM 6 C LIG 1 -0.591 -1.850 -1.226 0.00 0.00 +0.032 A ATOM 7 C LIG 1 0.501 -1.041 -1.544 0.00 0.00 +0.107 A ATOM 8 C LIG 1 0.308 0.260 -2.018 0.00 0.00 +0.032 A ATOM 9 C LIG 1 -0.988 0.769 -2.141 0.00 0.00 +0.047 A BRANCH 4 10 ATOM 10 O LIG 1 -3.397 0.351 -1.867 0.00 0.00 -0.490 OA BRANCH 10 11 ATOM 11 C LIG 1 -3.683 1.697 -2.248 0.00 0.00 +0.248 C BRANCH 11 12 ATOM 12 C LIG 1 -5.197 1.938 -2.169 0.00 0.00 +0.151 C BRANCH 12 14 ATOM 13 C LIG 1 -5.403 2.943 0.109 0.00 0.00 +0.135 C ATOM 14 N LIG 1 -5.727 1.861 -0.806 0.00 0.00 -0.267 N ATOM 15 C LIG 1 -6.192 0.634 -0.348 0.00 0.00 +0.403 C ATOM 16 O LIG 1 -6.394 -0.332 -1.073 0.00 0.00 -0.226 OA BRANCH 15 17 ATOM 17 O LIG 1 -6.396 0.636 0.995 0.00 0.00 -0.445 OA BRANCH 17 18 ATOM 18 C LIG 1 -6.850 -0.557 1.683 0.00 0.00 +0.107 C ATOM 19 C LIG 1 -5.830 -1.695 1.557 0.00 0.00 +0.055 C ATOM 20 C LIG 1 -6.937 -0.142 3.160 0.00 0.00 +0.055 C ATOM 21 C LIG 1 -8.245 -0.979 1.212 0.00 0.00 +0.055 C ENDBRANCH 17 18 ENDBRANCH 15 17 ENDBRANCH 12 14 ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 4 10 ENDBRANCH 1 7 BRANCH 1 22 ATOM 22 N LIG 1 2.496 -1.356 0.271 0.00 0.00 -0.108 NA ATOM 23 H LIG 1 2.449 -2.204 0.845 0.00 0.00 +0.172 HD BRANCH 22 24 ATOM 24 N LIG 1 2.033 -0.067 0.899 0.00 0.00 -0.228 N ATOM 25 H LIG 1 1.034 0.024 1.076 0.00 0.00 +0.171 HD ATOM 26 C LIG 1 2.657 1.133 0.606 0.00 0.00 +0.262 C ATOM 27 O LIG 1 2.056 2.195 0.740 0.00 0.00 -0.269 OA BRANCH 26 28 ATOM 28 C LIG 1 4.059 1.116 0.151 0.00 0.00 +0.075 A ATOM 29 C LIG 1 4.421 1.888 -0.948 0.00 0.00 +0.154 A ATOM 30 F LIG 1 3.500 2.613 -1.603 0.00 0.00 -0.203 F ATOM 31 C LIG 1 5.742 1.883 -1.388 0.00 0.00 +0.077 A ATOM 32 CL LIG 1 6.213 2.826 -2.752 0.00 0.00 -0.081 Cl ATOM 33 C LIG 1 6.706 1.112 -0.729 0.00 0.00 +0.033 A ATOM 34 C LIG 1 6.355 0.337 0.385 0.00 0.00 +0.004 A ATOM 35 C LIG 1 5.022 0.353 0.823 0.00 0.00 +0.026 A BRANCH 34 36 ATOM 36 C LIG 1 7.324 -0.480 1.099 0.00 0.00 +0.089 A ATOM 37 N LIG 1 7.002 -1.209 2.225 0.00 0.00 -0.236 NA ATOM 38 C LIG 1 8.110 -1.814 2.585 0.00 0.00 +0.199 A ATOM 39 N LIG 1 9.136 -1.510 1.740 0.00 0.00 -0.339 N ATOM 40 C LIG 1 10.484 -2.006 1.847 0.00 0.00 +0.150 C ATOM 41 C LIG 1 8.656 -0.659 0.785 0.00 0.00 +0.115 A ENDBRANCH 34 36 ENDBRANCH 26 28 ENDBRANCH 22 24 ENDBRANCH 1 22 TORSDOF 11