REMARK Name = BDB036104 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.135 0.984 -0.488 0.00 0.00 -0.310 N ATOM 2 C LIG 1 -1.085 0.496 0.381 0.00 0.00 +0.115 C ATOM 3 C LIG 1 -0.061 1.277 -0.471 0.00 0.00 +0.004 C ATOM 4 C LIG 1 0.686 0.432 -1.517 0.00 0.00 +0.025 C ATOM 5 C LIG 1 2.082 0.026 -1.018 0.00 0.00 +0.085 C ATOM 6 N LIG 1 2.111 -0.066 0.435 0.00 0.00 -0.302 NA ATOM 7 C LIG 1 1.895 1.225 1.094 0.00 0.00 +0.085 C ATOM 8 C LIG 1 0.913 2.131 0.337 0.00 0.00 +0.025 C ATOM 9 C LIG 1 -1.290 2.032 -1.010 0.00 0.00 +0.115 C ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 -3.773 -0.833 -0.774 0.00 0.00 +0.280 A ATOM 11 C LIG 1 -2.881 0.101 -1.316 0.00 0.00 +0.187 A ATOM 12 N LIG 1 -2.685 0.156 -2.654 0.00 0.00 -0.214 NA ATOM 13 C LIG 1 -3.358 -0.746 -3.382 0.00 0.00 +0.247 A ATOM 14 N LIG 1 -4.170 -1.704 -2.897 0.00 0.00 -0.134 NA ATOM 15 N LIG 1 -4.379 -1.751 -1.562 0.00 0.00 -0.106 NA BRANCH 10 16 ATOM 16 O LIG 1 -4.042 -0.986 0.566 0.00 0.00 -0.434 OA BRANCH 16 18 ATOM 17 C LIG 1 -5.435 1.034 0.921 0.00 0.00 +0.082 A ATOM 18 C LIG 1 -4.444 0.112 1.290 0.00 0.00 +0.143 A ATOM 19 C LIG 1 -3.841 0.230 2.551 0.00 0.00 +0.050 A ATOM 20 C LIG 1 -4.166 1.292 3.396 0.00 0.00 +0.042 A ATOM 21 C LIG 1 -5.106 2.229 2.987 0.00 0.00 +0.124 A ATOM 22 F LIG 1 -5.413 3.251 3.796 0.00 0.00 -0.205 F ATOM 23 C LIG 1 -5.746 2.111 1.762 0.00 0.00 +0.055 A BRANCH 17 25 ATOM 24 N LIG 1 -7.253 0.031 -0.438 0.00 0.00 -0.295 N ATOM 25 C LIG 1 -6.210 0.957 -0.330 0.00 0.00 +0.250 C ATOM 26 O LIG 1 -5.928 1.779 -1.199 0.00 0.00 -0.270 OA BRANCH 24 27 ATOM 27 C LIG 1 -7.676 -0.883 0.647 0.00 0.00 +0.070 C ATOM 28 C LIG 1 -7.995 -2.295 0.152 0.00 0.00 +0.028 C ATOM 29 C LIG 1 -8.849 -0.293 1.434 0.00 0.00 +0.028 C ENDBRANCH 24 27 BRANCH 24 31 ATOM 30 C LIG 1 -7.492 -0.548 -2.845 0.00 0.00 +0.024 C ATOM 31 C LIG 1 -8.097 0.141 -1.633 0.00 0.00 +0.105 C ENDBRANCH 24 31 ENDBRANCH 17 25 ENDBRANCH 16 18 ENDBRANCH 10 16 ENDBRANCH 1 11 BRANCH 6 32 ATOM 32 C LIG 1 3.200 -0.863 1.008 0.00 0.00 +0.088 C BRANCH 32 33 ATOM 33 C LIG 1 4.650 -0.327 0.922 0.00 0.00 +0.006 C ATOM 34 C LIG 1 5.606 -1.113 1.865 0.00 0.00 -0.006 C ATOM 35 C LIG 1 6.926 -0.322 1.981 0.00 0.00 +0.011 C ATOM 36 C LIG 1 7.556 -0.097 0.582 0.00 0.00 -0.019 C ATOM 37 C LIG 1 6.697 -0.870 -0.477 0.00 0.00 -0.004 C ATOM 38 C LIG 1 6.593 -2.362 -0.090 0.00 0.00 +0.004 C ATOM 39 C LIG 1 7.686 1.410 0.252 0.00 0.00 +0.081 C ATOM 40 C LIG 1 8.874 1.445 -0.677 0.00 0.00 +0.134 C ATOM 41 O LIG 1 9.171 2.411 -1.369 0.00 0.00 -0.297 OA ATOM 42 C LIG 1 9.663 0.167 -0.638 0.00 0.00 +0.075 C ATOM 43 C LIG 1 9.044 -0.527 0.571 0.00 0.00 +0.015 C ATOM 44 C LIG 1 5.936 -2.501 1.288 0.00 0.00 +0.004 C ATOM 45 C LIG 1 5.241 -0.345 -0.503 0.00 0.00 +0.009 C ENDBRANCH 32 33 ENDBRANCH 6 32 TORSDOF 8