REMARK Name = BDB047993 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.452 2.860 1.468 0.00 0.00 +0.107 A ATOM 2 C LIG 1 1.681 1.869 2.091 0.00 0.00 +0.051 A ATOM 3 C LIG 1 0.312 1.742 1.815 0.00 0.00 +0.035 A ATOM 4 C LIG 1 -0.250 2.634 0.894 0.00 0.00 +0.023 A ATOM 5 C LIG 1 0.511 3.645 0.294 0.00 0.00 +0.004 A ATOM 6 C LIG 1 1.865 3.768 0.588 0.00 0.00 +0.028 A ENDROOT BRANCH 1 7 ATOM 7 S LIG 1 4.181 2.999 1.869 0.00 0.00 +0.061 S ATOM 8 O LIG 1 4.602 4.342 1.530 0.00 0.00 -0.153 OA ATOM 9 O LIG 1 4.353 2.472 3.206 0.00 0.00 -0.153 OA BRANCH 7 13 ATOM 10 C LIG 1 6.137 0.171 -1.117 0.00 0.00 +0.076 C ATOM 11 C LIG 1 5.823 -0.301 0.312 0.00 0.00 +0.039 C ATOM 12 C LIG 1 4.688 0.484 0.962 0.00 0.00 +0.111 C ATOM 13 N LIG 1 4.914 1.927 0.771 0.00 0.00 -0.176 NA ATOM 14 C LIG 1 5.049 2.385 -0.630 0.00 0.00 +0.111 C ATOM 15 C LIG 1 5.142 1.220 -1.609 0.00 0.00 +0.039 C BRANCH 10 17 ATOM 16 C LIG 1 7.281 -1.790 -2.093 0.00 0.00 +0.237 C ATOM 17 N LIG 1 6.191 -0.952 -2.048 0.00 0.00 -0.309 N ATOM 18 H LIG 1 5.345 -1.222 -2.532 0.00 0.00 +0.149 HD ATOM 19 O LIG 1 8.297 -1.635 -1.429 0.00 0.00 -0.271 OA BRANCH 16 21 ATOM 20 C LIG 1 8.045 -3.864 -3.154 0.00 0.00 +0.013 C ATOM 21 C LIG 1 7.096 -2.928 -3.029 0.00 0.00 +0.059 C ENDBRANCH 16 21 ENDBRANCH 10 17 ENDBRANCH 7 13 ENDBRANCH 1 7 BRANCH 3 22 ATOM 22 N LIG 1 -0.396 0.704 2.428 0.00 0.00 -0.284 N ATOM 23 H LIG 1 0.047 0.253 3.216 0.00 0.00 +0.155 HD BRANCH 22 24 ATOM 24 C LIG 1 -1.700 0.227 2.325 0.00 0.00 +0.221 A ATOM 25 N LIG 1 -2.549 0.658 1.387 0.00 0.00 -0.195 NA ATOM 26 C LIG 1 -3.801 0.131 1.318 0.00 0.00 +0.163 A ATOM 27 N LIG 1 -4.665 0.624 0.306 0.00 0.00 -0.326 N ATOM 28 C LIG 1 -5.252 -0.273 -0.609 0.00 0.00 +0.056 A ATOM 29 C LIG 1 -6.072 -1.316 -0.166 0.00 0.00 +0.063 A ATOM 30 C LIG 1 -6.482 -1.477 1.248 0.00 0.00 +0.261 A ATOM 31 N LIG 1 -5.572 -1.350 2.305 0.00 0.00 -0.307 N ATOM 32 C LIG 1 -6.038 -1.817 3.611 0.00 0.00 +0.152 C ATOM 33 O LIG 1 -7.646 -1.847 1.436 0.00 0.00 -0.267 OA ATOM 34 C LIG 1 -6.647 -2.220 -1.085 0.00 0.00 +0.018 A ATOM 35 C LIG 1 -6.398 -2.122 -2.456 0.00 0.00 -0.050 A ATOM 36 C LIG 1 -7.044 -3.070 -3.420 0.00 0.00 +0.044 C ATOM 37 C LIG 1 -5.591 -1.082 -2.907 0.00 0.00 +0.005 A ATOM 38 C LIG 1 -5.029 -0.177 -1.999 0.00 0.00 +0.027 A ATOM 39 C LIG 1 -4.244 1.928 -0.214 0.00 0.00 +0.151 C ATOM 40 C LIG 1 -4.238 -0.834 2.224 0.00 0.00 +0.106 A ATOM 41 C LIG 1 -3.277 -1.200 3.155 0.00 0.00 +0.144 A ATOM 42 N LIG 1 -2.024 -0.708 3.220 0.00 0.00 -0.220 NA ENDBRANCH 22 24 ENDBRANCH 3 22 TORSDOF 6