REMARK Name = BDB035679 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.897 -0.998 -0.262 0.00 0.00 -0.263 N ATOM 2 C LIG 1 0.226 -1.600 -0.838 0.00 0.00 +0.251 C ATOM 3 O LIG 1 0.352 -2.643 -1.451 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 1.368 -0.715 -0.577 0.00 0.00 +0.043 A ATOM 5 C LIG 1 2.688 -0.875 -0.952 0.00 0.00 +0.026 A ATOM 6 C LIG 1 3.595 0.119 -0.571 0.00 0.00 +0.038 A ATOM 7 C LIG 1 3.152 1.252 0.149 0.00 0.00 +0.025 A ATOM 8 C LIG 1 1.800 1.398 0.524 0.00 0.00 +0.061 A ATOM 9 C LIG 1 0.920 0.388 0.144 0.00 0.00 -0.006 A ATOM 10 C LIG 1 -0.553 0.266 0.378 0.00 0.00 +0.150 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 -4.624 -1.225 0.351 0.00 0.00 -0.030 A ATOM 12 C LIG 1 -3.271 -0.792 0.341 0.00 0.00 +0.028 A ATOM 13 C LIG 1 -2.227 -1.504 -0.276 0.00 0.00 +0.037 A ATOM 14 C LIG 1 -2.553 -2.709 -0.896 0.00 0.00 +0.023 A ATOM 15 C LIG 1 -3.867 -3.179 -0.904 0.00 0.00 +0.002 A ATOM 16 C LIG 1 -4.883 -2.447 -0.291 0.00 0.00 +0.005 A BRANCH 11 17 ATOM 17 C LIG 1 -5.772 -0.321 1.075 0.00 0.00 +0.076 C ATOM 18 C LIG 1 -5.678 -0.254 2.652 0.00 0.00 +0.110 C ATOM 19 S LIG 1 -6.808 -1.725 2.740 0.00 0.00 -0.041 S ATOM 20 O LIG 1 -8.006 -1.382 3.832 0.00 0.00 -0.162 OA ATOM 21 C LIG 1 -7.245 -0.856 1.160 0.00 0.00 +0.110 C BRANCH 17 24 ATOM 22 C LIG 1 -6.721 0.718 -1.841 0.00 0.00 +0.151 C ATOM 23 N LIG 1 -6.130 1.523 -0.809 0.00 0.00 -0.320 N ATOM 24 C LIG 1 -5.724 1.132 0.438 0.00 0.00 +0.145 A ATOM 25 N LIG 1 -5.189 2.164 1.056 0.00 0.00 -0.134 NA ATOM 26 N LIG 1 -5.263 3.246 0.214 0.00 0.00 -0.138 NA ATOM 27 C LIG 1 -5.830 2.847 -0.900 0.00 0.00 +0.224 A ENDBRANCH 17 24 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 8 28 ATOM 28 C LIG 1 1.317 2.611 1.274 0.00 0.00 +0.418 C ATOM 29 F LIG 1 2.328 3.390 1.746 0.00 0.00 -0.166 F ATOM 30 F LIG 1 0.561 2.280 2.356 0.00 0.00 -0.166 F ATOM 31 F LIG 1 0.541 3.416 0.502 0.00 0.00 -0.166 F ENDBRANCH 8 28 BRANCH 6 32 ATOM 32 C LIG 1 5.016 -0.033 -0.981 0.00 0.00 +0.245 C ATOM 33 N LIG 1 5.960 0.457 -0.097 0.00 0.00 -0.306 N ATOM 34 H LIG 1 5.642 0.768 0.812 0.00 0.00 +0.150 HD ATOM 35 O LIG 1 5.283 -0.588 -2.039 0.00 0.00 -0.270 OA BRANCH 33 36 ATOM 36 C LIG 1 7.428 0.365 -0.344 0.00 0.00 +0.032 C ATOM 37 C LIG 1 8.257 0.506 0.968 0.00 0.00 +0.025 C ATOM 38 C LIG 1 8.222 -1.029 1.093 0.00 0.00 +0.004 C ATOM 39 C LIG 1 7.979 -1.089 -0.428 0.00 0.00 +0.025 C ATOM 40 C LIG 1 7.840 1.325 -1.447 0.00 0.00 +0.031 C ENDBRANCH 33 36 ENDBRANCH 6 32 TORSDOF 6