REMARK Name = BDB044986 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.563 0.312 0.966 0.00 0.00 -0.288 N ATOM 2 C LIG 1 -1.558 0.163 -0.129 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -2.059 1.549 -0.682 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -2.278 2.559 0.450 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -1.040 2.698 1.385 0.00 0.00 +0.055 C ATOM 6 C LIG 1 -1.544 2.562 2.849 0.00 0.00 +0.021 C ATOM 7 C LIG 1 -0.011 1.587 1.121 0.00 0.00 +0.223 C ATOM 8 O LIG 1 1.203 1.770 1.150 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -1.080 -0.679 -1.317 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -1.790 -1.845 -1.668 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -1.409 -2.618 -2.770 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -0.332 -2.213 -3.554 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 0.149 -3.160 -4.908 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 0.361 -1.043 -3.251 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -0.006 -0.281 -2.134 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 -3.323 1.444 -1.534 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -4.541 0.987 -0.998 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -5.684 0.919 -1.800 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -7.169 0.369 -1.119 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -5.634 1.302 -3.140 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -4.432 1.751 -3.685 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -3.285 1.820 -2.889 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 0.227 -0.819 1.587 0.00 0.00 +0.105 C BRANCH 23 25 ATOM 24 C LIG 1 -1.966 -1.388 2.893 0.00 0.00 +0.012 C ATOM 25 C LIG 1 -0.606 -1.918 2.380 0.00 0.00 -0.018 C ATOM 26 C LIG 1 0.165 -2.328 3.669 0.00 0.00 +0.012 C ATOM 27 C LIG 1 -0.860 -3.208 1.577 0.00 0.00 +0.012 C ENDBRANCH 23 25 BRANCH 23 28 ATOM 28 C LIG 1 1.358 -1.302 0.655 0.00 0.00 +0.208 C BRANCH 28 29 ATOM 29 S LIG 1 2.835 -1.867 1.503 0.00 0.00 +0.034 S ATOM 30 O LIG 1 2.760 -3.307 1.637 0.00 0.00 -0.158 OA ATOM 31 O LIG 1 3.097 -1.023 2.646 0.00 0.00 -0.158 OA BRANCH 29 32 ATOM 32 N LIG 1 4.059 -1.545 0.361 0.00 0.00 -0.178 NA ATOM 33 C LIG 1 4.491 -0.131 0.203 0.00 0.00 +0.131 C ATOM 34 C LIG 1 5.684 -0.021 -0.725 0.00 0.00 +0.183 C ATOM 35 S LIG 1 5.189 -0.496 -2.367 0.00 0.00 -0.029 S ATOM 36 O LIG 1 4.496 0.625 -2.985 0.00 0.00 -0.174 OA ATOM 37 O LIG 1 6.331 -1.087 -3.031 0.00 0.00 -0.174 OA ATOM 38 C LIG 1 3.976 -1.764 -2.107 0.00 0.00 +0.183 C ATOM 39 C LIG 1 4.224 -2.463 -0.791 0.00 0.00 +0.131 C ENDBRANCH 29 32 ENDBRANCH 28 29 ENDBRANCH 23 28 ENDBRANCH 1 23 BRANCH 5 40 ATOM 40 C LIG 1 -0.370 4.083 1.146 0.00 0.00 +0.136 C BRANCH 40 41 ATOM 41 C LIG 1 0.772 4.429 2.074 0.00 0.00 +0.306 C ATOM 42 O LIG 1 0.826 4.197 3.275 0.00 0.00 -0.251 OA BRANCH 41 43 ATOM 43 O LIG 1 1.748 5.132 1.448 0.00 0.00 -0.481 OA ATOM 44 H LIG 1 2.388 5.330 2.161 0.00 0.00 +0.295 HD ENDBRANCH 41 43 ENDBRANCH 40 41 ENDBRANCH 5 40 TORSDOF 10