REMARK Name = BDB051520 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.993 0.003 0.005 0.00 0.00 +0.162 A ATOM 2 C LIG 1 2.646 -0.398 1.173 0.00 0.00 +0.164 A ATOM 3 C LIG 1 1.930 -0.661 2.342 0.00 0.00 +0.078 A ATOM 4 C LIG 1 0.557 -0.486 2.401 0.00 0.00 +0.080 A ATOM 5 C LIG 1 -0.117 -0.038 1.255 0.00 0.00 +0.044 A ATOM 6 C LIG 1 -1.509 0.133 1.400 0.00 0.00 +0.134 A ATOM 7 N LIG 1 -2.145 -0.146 2.552 0.00 0.00 -0.220 NA ATOM 8 C LIG 1 -1.393 -0.575 3.569 0.00 0.00 +0.223 A ATOM 9 N LIG 1 -0.068 -0.750 3.551 0.00 0.00 -0.235 NA ATOM 10 C LIG 1 0.614 0.194 0.056 0.00 0.00 +0.062 A ENDROOT BRANCH 1 12 ATOM 11 C LIG 1 2.115 0.262 -2.358 0.00 0.00 +0.277 C ATOM 12 O LIG 1 2.776 0.196 -1.100 0.00 0.00 -0.491 OA ENDBRANCH 1 12 BRANCH 6 13 ATOM 13 N LIG 1 -2.255 0.639 0.299 0.00 0.00 -0.299 N ATOM 14 H LIG 1 -1.849 1.525 0.017 0.00 0.00 +0.154 HD BRANCH 13 15 ATOM 15 C LIG 1 -3.654 0.630 0.112 0.00 0.00 +0.032 A ATOM 16 C LIG 1 -4.234 1.569 -0.751 0.00 0.00 +0.024 A ATOM 17 C LIG 1 -5.610 1.557 -1.026 0.00 0.00 +0.012 A ATOM 18 C LIG 1 -6.451 0.585 -0.467 0.00 0.00 +0.007 A ATOM 19 C LIG 1 -5.859 -0.374 0.370 0.00 0.00 +0.012 A ATOM 20 C LIG 1 -4.484 -0.359 0.642 0.00 0.00 +0.024 A BRANCH 18 21 ATOM 21 C LIG 1 -7.907 0.514 -0.715 0.00 0.00 +0.109 A ATOM 22 S LIG 1 -8.696 1.552 -1.843 0.00 0.00 -0.067 S ATOM 23 C LIG 1 -10.207 0.812 -1.498 0.00 0.00 +0.040 A ATOM 24 C LIG 1 -10.013 -0.184 -0.544 0.00 0.00 +0.079 A ATOM 25 C LIG 1 -11.124 -0.932 -0.104 0.00 0.00 +0.041 A ATOM 26 C LIG 1 -12.404 -0.676 -0.627 0.00 0.00 +0.057 A ATOM 27 C LIG 1 -12.565 0.339 -1.578 0.00 0.00 +0.013 A ATOM 28 C LIG 1 -11.475 1.092 -2.030 0.00 0.00 +0.018 A ATOM 29 N LIG 1 -8.710 -0.343 -0.112 0.00 0.00 -0.239 NA BRANCH 26 30 ATOM 30 C LIG 1 -13.593 -1.464 -0.131 0.00 0.00 +0.417 C ATOM 31 F LIG 1 -14.597 -1.548 -1.049 0.00 0.00 -0.166 F ATOM 32 F LIG 1 -14.149 -0.912 0.982 0.00 0.00 -0.166 F ATOM 33 F LIG 1 -13.285 -2.748 0.198 0.00 0.00 -0.166 F ENDBRANCH 26 30 ENDBRANCH 18 21 ENDBRANCH 13 15 ENDBRANCH 6 13 BRANCH 2 34 ATOM 34 O LIG 1 3.996 -0.640 1.188 0.00 0.00 -0.488 OA BRANCH 34 35 ATOM 35 C LIG 1 4.729 0.581 1.340 0.00 0.00 +0.230 C BRANCH 35 36 ATOM 36 C LIG 1 6.180 0.342 0.925 0.00 0.00 +0.056 C BRANCH 36 37 ATOM 37 C LIG 1 6.288 0.036 -0.573 0.00 0.00 +0.088 C BRANCH 37 38 ATOM 38 N LIG 1 7.627 -0.194 -1.123 0.00 0.00 -0.300 NA ATOM 39 C LIG 1 8.534 0.959 -1.085 0.00 0.00 +0.100 C ATOM 40 C LIG 1 9.511 1.027 0.113 0.00 0.00 +0.099 C ATOM 41 N LIG 1 10.226 -0.225 0.417 0.00 0.00 -0.303 NA ATOM 42 C LIG 1 11.262 -0.506 -0.576 0.00 0.00 +0.105 C ATOM 43 C LIG 1 9.250 -1.327 0.506 0.00 0.00 +0.099 C ATOM 44 C LIG 1 8.271 -1.440 -0.687 0.00 0.00 +0.100 C ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 2 34 TORSDOF 10