REMARK Name = BDB031749 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.013 2.819 0.205 0.00 0.00 -0.041 A ATOM 2 C LIG 1 -2.790 2.049 -0.953 0.00 0.00 +0.031 A ATOM 3 C LIG 1 -1.510 1.530 -1.178 0.00 0.00 +0.068 A ATOM 4 C LIG 1 -0.438 1.745 -0.324 0.00 0.00 +0.041 A ATOM 5 C LIG 1 0.661 1.047 -0.919 0.00 0.00 +0.153 A ATOM 6 N LIG 1 0.293 0.470 -2.066 0.00 0.00 -0.157 NA ATOM 7 C LIG 1 -0.648 2.530 0.826 0.00 0.00 +0.014 A ATOM 8 N LIG 1 -1.008 0.755 -2.185 0.00 0.00 -0.275 N ATOM 9 H LIG 1 -1.503 0.395 -2.992 0.00 0.00 +0.189 HD ATOM 10 C LIG 1 -1.929 3.056 1.066 0.00 0.00 +0.005 A ENDROOT BRANCH 1 15 ATOM 11 C LIG 1 -5.028 -1.283 1.170 0.00 0.00 +0.120 A ATOM 12 C LIG 1 -4.713 0.080 1.280 0.00 0.00 +0.052 A ATOM 13 C LIG 1 -5.600 1.028 0.792 0.00 0.00 -0.007 A ATOM 14 C LIG 1 -5.589 2.530 0.749 0.00 0.00 +0.081 C ATOM 15 C LIG 1 -4.380 3.404 0.478 0.00 0.00 +0.040 C ATOM 16 C LIG 1 -6.917 2.888 0.121 0.00 0.00 +0.228 C ATOM 17 N LIG 1 -7.560 1.699 -0.175 0.00 0.00 -0.284 N ATOM 18 H LIG 1 -8.474 1.666 -0.599 0.00 0.00 +0.155 HD ATOM 19 O LIG 1 -7.321 4.021 -0.080 0.00 0.00 -0.274 OA ATOM 20 C LIG 1 -4.997 3.346 1.862 0.00 0.00 +0.031 C ATOM 21 C LIG 1 -6.803 0.593 0.216 0.00 0.00 +0.038 A ATOM 22 C LIG 1 -7.147 -0.736 0.092 0.00 0.00 +0.027 A ATOM 23 C LIG 1 -6.239 -1.683 0.576 0.00 0.00 +0.047 A BRANCH 11 25 ATOM 24 C LIG 1 -4.307 -3.519 1.556 0.00 0.00 +0.277 C ATOM 25 O LIG 1 -4.076 -2.122 1.683 0.00 0.00 -0.495 OA ENDBRANCH 11 25 ENDBRANCH 1 15 BRANCH 5 26 ATOM 26 N LIG 1 1.897 1.055 -0.365 0.00 0.00 -0.281 N ATOM 27 H LIG 1 2.025 1.544 0.512 0.00 0.00 +0.155 HD BRANCH 26 28 ATOM 28 C LIG 1 3.010 0.220 -0.642 0.00 0.00 +0.148 A ATOM 29 C LIG 1 4.276 0.611 -0.206 0.00 0.00 +0.121 A ATOM 30 CL LIG 1 4.466 2.085 0.689 0.00 0.00 -0.076 Cl ATOM 31 C LIG 1 5.345 -0.215 -0.542 0.00 0.00 +0.145 A ATOM 32 N LIG 1 5.157 -1.323 -1.288 0.00 0.00 -0.215 NA ATOM 33 C LIG 1 3.910 -1.647 -1.672 0.00 0.00 +0.136 A ATOM 34 N LIG 1 2.838 -0.908 -1.353 0.00 0.00 -0.215 NA BRANCH 31 35 ATOM 35 N LIG 1 6.678 0.076 -0.155 0.00 0.00 -0.309 N ATOM 36 C LIG 1 7.779 -0.824 -0.425 0.00 0.00 +0.139 C ATOM 37 C LIG 1 8.525 -0.141 0.732 0.00 0.00 +0.149 C ATOM 38 C LIG 1 7.115 0.257 1.206 0.00 0.00 +0.139 C BRANCH 37 39 ATOM 39 O LIG 1 9.298 -0.990 1.608 0.00 0.00 -0.389 OA ATOM 40 H LIG 1 9.613 -0.400 2.313 0.00 0.00 +0.210 HD ENDBRANCH 37 39 ENDBRANCH 31 35 BRANCH 33 41 ATOM 41 C LIG 1 3.683 -2.896 -2.490 0.00 0.00 +0.057 C ATOM 42 C LIG 1 4.751 -3.955 -2.649 0.00 0.00 +0.012 C ATOM 43 C LIG 1 3.555 -4.229 -1.783 0.00 0.00 +0.012 C ENDBRANCH 33 41 ENDBRANCH 26 28 ENDBRANCH 5 26 TORSDOF 7