REMARK Name = BDB058739 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.223 0.421 -0.399 0.00 0.00 +0.195 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -3.826 0.849 -0.555 0.00 0.00 +0.131 A ATOM 3 C LIG 1 -2.616 0.319 -1.013 0.00 0.00 +0.021 A ATOM 4 C LIG 1 -2.906 -0.399 -2.228 0.00 0.00 +0.006 A ATOM 5 C LIG 1 -4.262 -0.243 -2.498 0.00 0.00 +0.049 A ATOM 6 C LIG 1 -4.886 -0.808 -3.619 0.00 0.00 +0.046 A ATOM 7 C LIG 1 -4.091 -1.562 -4.485 0.00 0.00 +0.043 A ATOM 8 C LIG 1 -2.733 -1.744 -4.245 0.00 0.00 +0.021 A ATOM 9 CL LIG 1 -4.809 -2.279 -5.877 0.00 0.00 -0.083 Cl ATOM 10 C LIG 1 -2.129 -1.167 -3.122 0.00 0.00 +0.012 A ATOM 11 N LIG 1 -4.781 0.534 -1.498 0.00 0.00 -0.349 N ATOM 12 H LIG 1 -5.748 0.825 -1.434 0.00 0.00 +0.166 HD BRANCH 2 13 ATOM 13 C LIG 1 -4.124 1.596 0.644 0.00 0.00 +0.356 C ATOM 14 O LIG 1 -3.368 1.759 1.594 0.00 0.00 -0.243 OA BRANCH 13 15 ATOM 15 O LIG 1 -5.405 2.062 0.585 0.00 0.00 -0.460 OA BRANCH 15 17 ATOM 16 C LIG 1 -7.264 3.204 1.556 0.00 0.00 +0.048 C ATOM 17 C LIG 1 -5.811 2.813 1.736 0.00 0.00 +0.229 C ENDBRANCH 15 17 ENDBRANCH 13 15 ENDBRANCH 2 13 ENDBRANCH 1 3 BRANCH 1 18 ATOM 18 C LIG 1 -1.113 -0.718 0.667 0.00 0.00 +0.239 C ATOM 19 N LIG 1 -1.665 -0.423 1.902 0.00 0.00 -0.309 N ATOM 20 H LIG 1 -2.203 0.445 1.940 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 -0.664 -1.827 0.384 0.00 0.00 -0.273 OA BRANCH 19 22 ATOM 22 C LIG 1 -1.897 -1.392 2.980 0.00 0.00 +0.026 C ATOM 23 C LIG 1 -2.896 -2.470 2.530 0.00 0.00 +0.031 C ATOM 24 C LIG 1 -2.500 -0.634 4.177 0.00 0.00 +0.031 C ATOM 25 C LIG 1 -0.585 -2.045 3.442 0.00 0.00 +0.031 C ENDBRANCH 19 22 ENDBRANCH 1 18 BRANCH 1 26 ATOM 26 N LIG 1 -0.907 1.801 0.045 0.00 0.00 -0.284 N ATOM 27 C LIG 1 -1.056 2.842 -0.866 0.00 0.00 +0.329 C ATOM 28 O LIG 1 -1.506 2.780 -2.001 0.00 0.00 -0.279 OA BRANCH 26 29 ATOM 29 C LIG 1 0.139 1.998 1.052 0.00 0.00 +0.143 C BRANCH 29 30 ATOM 30 C LIG 1 1.503 1.530 0.598 0.00 0.00 -0.030 A ATOM 31 C LIG 1 2.231 2.243 -0.360 0.00 0.00 +0.007 A ATOM 32 C LIG 1 3.480 1.782 -0.792 0.00 0.00 +0.023 A ATOM 33 C LIG 1 4.028 0.588 -0.308 0.00 0.00 +0.027 A ATOM 34 C LIG 1 3.318 -0.089 0.688 0.00 0.00 +0.023 A ATOM 35 C LIG 1 2.068 0.365 1.127 0.00 0.00 +0.007 A BRANCH 33 36 ATOM 36 N LIG 1 5.303 0.213 -0.744 0.00 0.00 -0.340 N ATOM 37 H LIG 1 5.498 0.562 -1.679 0.00 0.00 +0.146 HD BRANCH 36 38 ATOM 38 C LIG 1 5.732 -1.169 -0.578 0.00 0.00 +0.136 C BRANCH 38 39 ATOM 39 C LIG 1 7.050 -1.373 -1.291 0.00 0.00 -0.030 A ATOM 40 C LIG 1 7.132 -2.189 -2.429 0.00 0.00 +0.006 A ATOM 41 C LIG 1 8.354 -2.372 -3.083 0.00 0.00 +0.015 A ATOM 42 C LIG 1 9.498 -1.737 -2.603 0.00 0.00 +0.018 A ATOM 43 BR LIG 1 11.150 -1.987 -3.488 0.00 0.00 -0.050 Br ATOM 44 C LIG 1 9.432 -0.918 -1.478 0.00 0.00 +0.015 A ATOM 45 C LIG 1 8.211 -0.736 -0.825 0.00 0.00 +0.006 A ENDBRANCH 38 39 ENDBRANCH 36 38 ENDBRANCH 33 36 ENDBRANCH 29 30 ENDBRANCH 26 29 ENDBRANCH 1 26 TORSDOF 12