REMARK Name = BDB043536 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.111 -0.677 -0.885 0.00 0.00 -0.288 N ATOM 2 C LIG 1 -1.220 -0.034 -0.648 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -2.324 -0.957 -0.032 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -2.221 -2.389 -0.563 0.00 0.00 +0.028 C ATOM 5 C LIG 1 -0.801 -2.957 -0.398 0.00 0.00 +0.066 C ATOM 6 C LIG 1 -0.811 -4.389 -0.973 0.00 0.00 +0.022 C ATOM 7 C LIG 1 0.127 -2.054 -1.212 0.00 0.00 +0.224 C ATOM 8 O LIG 1 0.857 -2.527 -2.080 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -1.147 1.240 0.195 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -0.694 1.215 1.526 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -0.700 2.375 2.303 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -1.153 3.573 1.756 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 -1.143 5.005 2.708 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -1.611 3.619 0.443 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -1.613 2.457 -0.333 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 -3.732 -0.401 -0.240 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -4.469 0.059 0.866 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -5.754 0.579 0.695 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -6.639 1.137 2.063 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -6.325 0.651 -0.571 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -5.603 0.204 -1.678 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -4.315 -0.315 -1.515 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 1.207 0.103 -1.542 0.00 0.00 +0.101 C BRANCH 23 24 ATOM 24 C LIG 1 0.690 0.841 -2.772 0.00 0.00 +0.011 C ATOM 25 C LIG 1 0.193 0.097 -3.986 0.00 0.00 +0.006 C ATOM 26 C LIG 1 1.496 0.837 -4.047 0.00 0.00 +0.006 C ENDBRANCH 23 24 BRANCH 23 27 ATOM 27 C LIG 1 1.983 1.080 -0.647 0.00 0.00 +0.189 C BRANCH 27 28 ATOM 28 S LIG 1 3.098 0.254 0.478 0.00 0.00 -0.024 S ATOM 29 O LIG 1 2.317 -0.491 1.454 0.00 0.00 -0.174 OA ATOM 30 O LIG 1 4.099 -0.421 -0.326 0.00 0.00 -0.174 OA BRANCH 28 32 ATOM 31 C LIG 1 2.972 2.386 2.250 0.00 0.00 +0.035 C ATOM 32 C LIG 1 3.962 1.590 1.389 0.00 0.00 +0.080 C ATOM 33 C LIG 1 5.008 0.931 2.311 0.00 0.00 +0.035 C ATOM 34 C LIG 1 4.680 2.534 0.413 0.00 0.00 +0.035 C ENDBRANCH 28 32 ENDBRANCH 27 28 ENDBRANCH 23 27 ENDBRANCH 1 23 BRANCH 5 35 ATOM 35 C LIG 1 -0.354 -2.955 1.075 0.00 0.00 +0.200 C BRANCH 35 36 ATOM 36 S LIG 1 1.195 -3.788 1.408 0.00 0.00 +0.028 S ATOM 37 O LIG 1 2.198 -3.450 0.431 0.00 0.00 -0.158 OA ATOM 38 O LIG 1 0.922 -5.153 1.798 0.00 0.00 -0.158 OA BRANCH 36 39 ATOM 39 N LIG 1 1.669 -2.997 2.814 0.00 0.00 -0.208 NA ATOM 40 H LIG 1 2.259 -2.194 2.544 0.00 0.00 +0.144 HD ATOM 41 H LIG 1 2.128 -3.656 3.442 0.00 0.00 +0.144 HD ENDBRANCH 36 39 ENDBRANCH 35 36 ENDBRANCH 5 35 TORSDOF 10