REMARK Name = BDB009903 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.283 -0.322 0.315 0.00 0.00 -0.289 N ATOM 2 C LIG 1 0.294 -1.802 0.222 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -1.120 -2.450 0.150 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -2.207 -1.433 0.500 0.00 0.00 +0.027 C ATOM 5 C LIG 1 -2.132 -0.171 -0.396 0.00 0.00 +0.059 C ATOM 6 C LIG 1 -0.743 0.462 -0.213 0.00 0.00 +0.223 C ATOM 7 O LIG 1 -0.541 1.637 -0.526 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 1.165 -2.347 -0.913 0.00 0.00 -0.026 A ATOM 9 C LIG 1 1.857 -3.557 -0.720 0.00 0.00 +0.007 A ATOM 10 C LIG 1 2.636 -4.112 -1.738 0.00 0.00 +0.020 A ATOM 11 C LIG 1 2.728 -3.468 -2.967 0.00 0.00 +0.041 A ATOM 12 CL LIG 1 3.677 -4.156 -4.226 0.00 0.00 -0.084 Cl ATOM 13 C LIG 1 2.046 -2.275 -3.185 0.00 0.00 +0.020 A ATOM 14 C LIG 1 1.264 -1.722 -2.166 0.00 0.00 +0.007 A ENDBRANCH 2 8 BRANCH 3 15 ATOM 15 C LIG 1 -1.247 -3.699 1.019 0.00 0.00 -0.041 A ATOM 16 C LIG 1 -1.088 -3.651 2.414 0.00 0.00 +0.024 A ATOM 17 C LIG 1 -1.203 -4.814 3.178 0.00 0.00 +0.041 A ATOM 18 CL LIG 1 -0.995 -4.734 4.885 0.00 0.00 -0.084 Cl ATOM 19 C LIG 1 -1.480 -6.036 2.571 0.00 0.00 +0.020 A ATOM 20 C LIG 1 -1.645 -6.096 1.189 0.00 0.00 +0.002 A ATOM 21 C LIG 1 -1.531 -4.936 0.419 0.00 0.00 +0.004 A ENDBRANCH 3 15 BRANCH 1 22 ATOM 22 C LIG 1 1.487 0.415 0.819 0.00 0.00 +0.092 C BRANCH 22 24 ATOM 23 C LIG 1 3.199 -1.114 2.080 0.00 0.00 +0.006 C ATOM 24 C LIG 1 2.049 -0.121 2.158 0.00 0.00 +0.020 C ENDBRANCH 22 24 BRANCH 22 25 ATOM 25 C LIG 1 2.538 0.695 -0.282 0.00 0.00 +0.131 C BRANCH 25 26 ATOM 26 N LIG 1 3.510 1.770 0.120 0.00 0.00 -0.182 NA ATOM 27 C LIG 1 2.924 3.127 -0.051 0.00 0.00 +0.131 C BRANCH 26 28 ATOM 28 S LIG 1 5.034 1.589 -0.651 0.00 0.00 +0.034 S ATOM 29 O LIG 1 4.870 2.005 -2.028 0.00 0.00 -0.158 OA ATOM 30 O LIG 1 5.537 0.271 -0.326 0.00 0.00 -0.158 OA BRANCH 28 31 ATOM 31 C LIG 1 6.168 2.748 0.173 0.00 0.00 +0.148 C ATOM 32 C LIG 1 6.466 4.024 -0.567 0.00 0.00 +0.029 C ATOM 33 C LIG 1 7.481 2.913 -0.547 0.00 0.00 +0.029 C ENDBRANCH 28 31 ENDBRANCH 26 28 ENDBRANCH 25 26 ENDBRANCH 22 25 ENDBRANCH 1 22 BRANCH 5 34 ATOM 34 C LIG 1 -2.322 -0.467 -1.897 0.00 0.00 +0.136 C BRANCH 34 35 ATOM 35 C LIG 1 -3.582 -1.222 -2.217 0.00 0.00 +0.306 C ATOM 36 O LIG 1 -3.722 -2.433 -2.155 0.00 0.00 -0.251 OA BRANCH 35 37 ATOM 37 O LIG 1 -4.601 -0.424 -2.572 0.00 0.00 -0.481 OA ATOM 38 H LIG 1 -5.358 -1.029 -2.725 0.00 0.00 +0.295 HD ENDBRANCH 35 37 ENDBRANCH 34 35 ENDBRANCH 5 34 BRANCH 5 39 ATOM 39 C LIG 1 -3.219 0.811 0.164 0.00 0.00 +0.032 C BRANCH 39 40 ATOM 40 C LIG 1 -3.491 2.111 -0.616 0.00 0.00 +0.085 C BRANCH 40 41 ATOM 41 N LIG 1 -4.630 2.838 -0.035 0.00 0.00 -0.302 NA ATOM 42 C LIG 1 -5.051 3.953 -0.888 0.00 0.00 +0.084 C ATOM 43 C LIG 1 -5.966 4.751 0.026 0.00 0.00 +0.017 C ATOM 44 C LIG 1 -5.463 4.463 1.436 0.00 0.00 +0.017 C ATOM 45 C LIG 1 -4.334 3.457 1.260 0.00 0.00 +0.084 C ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 5 39 TORSDOF 14