REMARK Name = BDB035649 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.135 -0.971 -1.188 0.00 0.00 -0.263 N ATOM 2 C LIG 1 0.903 0.081 -0.677 0.00 0.00 +0.251 C ATOM 3 O LIG 1 0.589 1.075 -0.050 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 2.299 -0.188 -1.045 0.00 0.00 +0.043 A ATOM 5 C LIG 1 3.427 0.555 -0.751 0.00 0.00 +0.018 A ATOM 6 C LIG 1 4.662 0.084 -1.217 0.00 0.00 -0.032 A ATOM 7 C LIG 1 4.715 -1.124 -1.955 0.00 0.00 +0.017 A ATOM 8 C LIG 1 3.555 -1.867 -2.247 0.00 0.00 +0.061 A ATOM 9 C LIG 1 2.345 -1.370 -1.774 0.00 0.00 -0.006 A ATOM 10 C LIG 1 0.964 -1.923 -1.915 0.00 0.00 +0.150 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 -3.451 -0.412 -0.153 0.00 0.00 -0.035 A ATOM 12 C LIG 1 -2.051 -0.262 -0.283 0.00 0.00 +0.028 A ATOM 13 C LIG 1 -1.271 -1.136 -1.055 0.00 0.00 +0.037 A ATOM 14 C LIG 1 -1.928 -2.195 -1.696 0.00 0.00 +0.023 A ATOM 15 C LIG 1 -3.309 -2.365 -1.581 0.00 0.00 +0.002 A ATOM 16 C LIG 1 -4.066 -1.480 -0.817 0.00 0.00 +0.004 A BRANCH 11 17 ATOM 17 C LIG 1 -4.210 0.591 0.723 0.00 0.00 +0.090 C BRANCH 17 18 ATOM 18 C LIG 1 -5.724 0.807 0.380 0.00 0.00 +0.007 C ATOM 19 C LIG 1 -5.921 1.353 -1.051 0.00 0.00 +0.027 C ATOM 20 C LIG 1 -7.355 1.180 -1.548 0.00 0.00 +0.166 C ATOM 21 S LIG 1 -8.577 1.527 -0.296 0.00 0.00 -0.031 S ATOM 22 O LIG 1 -8.931 0.272 0.342 0.00 0.00 -0.174 OA ATOM 23 O LIG 1 -9.593 2.380 -0.880 0.00 0.00 -0.174 OA ATOM 24 C LIG 1 -7.655 2.489 0.874 0.00 0.00 +0.166 C ATOM 25 C LIG 1 -6.428 1.750 1.398 0.00 0.00 +0.027 C ENDBRANCH 17 18 BRANCH 17 28 ATOM 26 C LIG 1 -4.684 -2.098 2.423 0.00 0.00 +0.151 C ATOM 27 N LIG 1 -4.213 -0.825 2.897 0.00 0.00 -0.320 N ATOM 28 C LIG 1 -3.993 0.336 2.197 0.00 0.00 +0.141 A ATOM 29 N LIG 1 -3.581 1.256 3.053 0.00 0.00 -0.134 NA ATOM 30 N LIG 1 -3.527 0.700 4.304 0.00 0.00 -0.138 NA ATOM 31 C LIG 1 -3.902 -0.551 4.195 0.00 0.00 +0.224 A ENDBRANCH 17 28 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 8 32 ATOM 32 C LIG 1 3.614 -3.154 -3.025 0.00 0.00 +0.418 C ATOM 33 F LIG 1 2.793 -3.133 -4.112 0.00 0.00 -0.166 F ATOM 34 F LIG 1 3.210 -4.221 -2.282 0.00 0.00 -0.166 F ATOM 35 F LIG 1 4.852 -3.464 -3.494 0.00 0.00 -0.166 F ENDBRANCH 8 32 BRANCH 6 36 ATOM 36 C LIG 1 5.937 0.840 -0.910 0.00 0.00 +0.116 C BRANCH 36 37 ATOM 37 N LIG 1 6.723 0.118 0.092 0.00 0.00 -0.307 NA ATOM 38 H LIG 1 6.110 -0.096 0.880 0.00 0.00 +0.123 HD BRANCH 37 39 ATOM 39 C LIG 1 7.947 0.844 0.469 0.00 0.00 +0.017 C ATOM 40 C LIG 1 7.596 2.041 1.397 0.00 0.00 +0.022 C ATOM 41 C LIG 1 8.704 1.547 2.351 0.00 0.00 +0.004 C ATOM 42 C LIG 1 8.524 0.142 1.736 0.00 0.00 +0.022 C ATOM 43 C LIG 1 8.943 1.051 -0.658 0.00 0.00 +0.027 C ENDBRANCH 37 39 ENDBRANCH 36 37 ENDBRANCH 6 36 TORSDOF 8