REMARK Name = BDB052528 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 1.508 1.515 -0.808 0.00 0.00 -0.437 OA ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 2.598 0.678 -0.710 0.00 0.00 +0.138 A ATOM 3 C LIG 1 2.444 -0.650 -0.253 0.00 0.00 +0.026 A ATOM 4 C LIG 1 3.587 -1.489 -0.205 0.00 0.00 +0.007 A ATOM 5 C LIG 1 3.423 -2.811 0.272 0.00 0.00 +0.010 A ATOM 6 C LIG 1 2.179 -3.301 0.673 0.00 0.00 +0.001 A ATOM 7 C LIG 1 1.062 -2.482 0.609 0.00 0.00 +0.001 A ATOM 8 C LIG 1 4.851 -0.980 -0.625 0.00 0.00 +0.041 A ATOM 9 C LIG 1 4.943 0.331 -1.125 0.00 0.00 +0.027 A ATOM 10 C LIG 1 1.194 -1.170 0.153 0.00 0.00 +0.012 A ATOM 11 C LIG 1 3.826 1.156 -1.166 0.00 0.00 +0.049 A BRANCH 8 12 ATOM 12 N LIG 1 5.990 -1.835 -0.620 0.00 0.00 -0.285 N ATOM 13 H LIG 1 5.874 -2.572 -1.314 0.00 0.00 +0.155 HD BRANCH 12 14 ATOM 14 C LIG 1 7.270 -1.438 -0.469 0.00 0.00 +0.198 A ATOM 15 N LIG 1 7.614 -0.464 0.434 0.00 0.00 -0.326 N ATOM 16 H LIG 1 6.960 0.026 1.024 0.00 0.00 +0.169 HD ATOM 17 C LIG 1 8.972 -0.289 0.385 0.00 0.00 +0.067 A ATOM 18 C LIG 1 9.395 -1.223 -0.555 0.00 0.00 +0.091 A ATOM 19 C LIG 1 10.762 -1.321 -0.853 0.00 0.00 +0.030 A ATOM 20 C LIG 1 11.656 -0.469 -0.191 0.00 0.00 +0.002 A ATOM 21 C LIG 1 11.199 0.459 0.749 0.00 0.00 +0.002 A ATOM 22 C LIG 1 9.839 0.570 1.062 0.00 0.00 +0.028 A ATOM 23 N LIG 1 8.332 -1.933 -1.059 0.00 0.00 -0.214 NA ENDBRANCH 12 14 ENDBRANCH 8 12 ENDBRANCH 1 2 BRANCH 1 25 ATOM 24 C LIG 1 -0.074 2.753 0.484 0.00 0.00 +0.062 A ATOM 25 C LIG 1 1.246 2.316 0.304 0.00 0.00 +0.230 A ATOM 26 N LIG 1 2.278 2.627 1.132 0.00 0.00 -0.220 NA ATOM 27 C LIG 1 1.990 3.375 2.216 0.00 0.00 +0.114 A ATOM 28 C LIG 1 0.723 3.839 2.510 0.00 0.00 +0.021 A ATOM 29 C LIG 1 -0.314 3.522 1.635 0.00 0.00 +0.017 A BRANCH 24 32 ATOM 30 C LIG 1 -3.368 1.726 -0.612 0.00 0.00 +0.216 A ATOM 31 N LIG 1 -2.323 2.029 0.168 0.00 0.00 -0.214 NA ATOM 32 C LIG 1 -1.177 2.425 -0.432 0.00 0.00 +0.081 A ATOM 33 C LIG 1 -1.078 2.534 -1.804 0.00 0.00 +0.048 A ATOM 34 C LIG 1 -2.199 2.193 -2.518 0.00 0.00 +0.116 A ATOM 35 N LIG 1 -3.344 1.784 -1.948 0.00 0.00 -0.223 NA BRANCH 30 36 ATOM 36 N LIG 1 -4.515 1.327 0.059 0.00 0.00 -0.313 N ATOM 37 H LIG 1 -4.210 1.078 0.993 0.00 0.00 +0.149 HD BRANCH 36 38 ATOM 38 C LIG 1 -5.314 0.331 -0.641 0.00 0.00 +0.112 C BRANCH 38 39 ATOM 39 C LIG 1 -6.538 -0.143 0.194 0.00 0.00 -0.007 C ATOM 40 C LIG 1 -7.422 1.061 0.577 0.00 0.00 +0.014 C ATOM 41 C LIG 1 -6.069 -0.856 1.479 0.00 0.00 +0.014 C BRANCH 39 42 ATOM 42 C LIG 1 -7.335 -1.141 -0.707 0.00 0.00 +0.091 C BRANCH 42 44 ATOM 43 C LIG 1 -8.476 -3.160 0.014 0.00 0.00 +0.104 C ATOM 44 N LIG 1 -8.530 -1.699 -0.047 0.00 0.00 -0.308 NA ATOM 45 C LIG 1 -9.761 -1.270 -0.713 0.00 0.00 +0.104 C ENDBRANCH 42 44 ENDBRANCH 39 42 ENDBRANCH 38 39 ENDBRANCH 36 38 ENDBRANCH 30 36 ENDBRANCH 24 32 ENDBRANCH 1 25 TORSDOF 10