REMARK Name = BDB050093 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.684 2.147 -1.141 0.00 0.00 -0.029 C ATOM 2 C LIG 1 -2.659 3.208 -2.232 0.00 0.00 +0.056 C ATOM 3 C LIG 1 -3.669 4.368 -2.041 0.00 0.00 +0.072 C ATOM 4 N LIG 1 -4.947 3.834 -1.513 0.00 0.00 -0.304 NA ATOM 5 H LIG 1 -5.603 4.608 -1.415 0.00 0.00 +0.123 HD ATOM 6 C LIG 1 -4.667 3.309 -0.144 0.00 0.00 +0.103 C ATOM 7 C LIG 1 -4.167 4.465 0.781 0.00 0.00 +0.104 C ATOM 8 N LIG 1 -2.964 5.155 0.275 0.00 0.00 -0.313 NA ATOM 9 H LIG 1 -2.779 5.983 0.836 0.00 0.00 +0.122 HD ATOM 10 C LIG 1 -3.123 5.513 -1.139 0.00 0.00 +0.100 C ATOM 11 C LIG 1 -3.657 2.185 -0.201 0.00 0.00 +0.036 C ENDROOT BRANCH 1 15 ATOM 12 C LIG 1 0.529 -0.709 -1.281 0.00 0.00 +0.121 A ATOM 13 C LIG 1 -0.278 -0.489 -2.399 0.00 0.00 +0.046 A ATOM 14 C LIG 1 -1.328 0.433 -2.357 0.00 0.00 +0.012 A ATOM 15 C LIG 1 -1.597 1.148 -1.185 0.00 0.00 -0.021 A ATOM 16 C LIG 1 -0.781 0.927 -0.067 0.00 0.00 +0.012 A ATOM 17 C LIG 1 0.270 0.002 -0.112 0.00 0.00 +0.046 A BRANCH 12 18 ATOM 18 O LIG 1 1.524 -1.623 -1.475 0.00 0.00 -0.492 OA BRANCH 18 19 ATOM 19 C LIG 1 2.429 -1.909 -0.406 0.00 0.00 +0.231 C BRANCH 19 20 ATOM 20 C LIG 1 3.562 -0.884 -0.358 0.00 0.00 +0.069 C BRANCH 20 21 ATOM 21 C LIG 1 4.572 -1.205 0.734 0.00 0.00 +0.163 C BRANCH 21 22 ATOM 22 O LIG 1 5.217 -2.438 0.414 0.00 0.00 -0.375 OA BRANCH 22 23 ATOM 23 C LIG 1 6.224 -2.797 1.368 0.00 0.00 +0.198 C BRANCH 23 25 ATOM 24 C LIG 1 8.500 -2.008 2.163 0.00 0.00 +0.125 A ATOM 25 C LIG 1 7.554 -2.114 1.124 0.00 0.00 +0.020 A ATOM 26 C LIG 1 7.896 -1.650 -0.160 0.00 0.00 +0.009 A ATOM 27 C LIG 1 9.129 -1.044 -0.398 0.00 0.00 +0.001 A ATOM 28 C LIG 1 10.044 -0.912 0.641 0.00 0.00 +0.004 A ATOM 29 C LIG 1 9.735 -1.398 1.915 0.00 0.00 +0.046 A BRANCH 24 31 ATOM 30 C LIG 1 9.101 -2.585 4.399 0.00 0.00 +0.277 C ATOM 31 O LIG 1 8.118 -2.531 3.373 0.00 0.00 -0.495 OA ENDBRANCH 24 31 ENDBRANCH 23 25 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 12 18 ENDBRANCH 1 15 BRANCH 11 32 ATOM 32 C LIG 1 -3.800 1.184 0.893 0.00 0.00 +0.244 C ATOM 33 N LIG 1 -4.198 -0.102 0.560 0.00 0.00 -0.296 N ATOM 34 C LIG 1 -4.091 -1.132 1.583 0.00 0.00 +0.132 C ATOM 35 O LIG 1 -3.581 1.547 2.049 0.00 0.00 -0.270 OA BRANCH 33 36 ATOM 36 C LIG 1 -4.601 -0.518 -0.790 0.00 0.00 +0.144 C BRANCH 36 37 ATOM 37 C LIG 1 -5.765 -1.484 -0.830 0.00 0.00 -0.012 A ATOM 38 C LIG 1 -7.090 -1.082 -0.594 0.00 0.00 +0.046 A ATOM 39 CL LIG 1 -7.502 0.557 -0.243 0.00 0.00 -0.083 Cl ATOM 40 C LIG 1 -8.134 -2.012 -0.640 0.00 0.00 +0.020 A ATOM 41 C LIG 1 -7.870 -3.353 -0.919 0.00 0.00 +0.001 A ATOM 42 C LIG 1 -6.561 -3.767 -1.155 0.00 0.00 +0.000 A ATOM 43 C LIG 1 -5.518 -2.841 -1.112 0.00 0.00 +0.006 A ENDBRANCH 36 37 ENDBRANCH 33 36 ENDBRANCH 11 32 TORSDOF 12