REMARK Name = BDB031851 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.826 2.478 -0.599 0.00 0.00 -0.041 A ATOM 2 C LIG 1 3.671 1.836 0.645 0.00 0.00 +0.031 A ATOM 3 C LIG 1 2.395 1.404 1.023 0.00 0.00 +0.068 A ATOM 4 C LIG 1 1.264 1.593 0.243 0.00 0.00 +0.041 A ATOM 5 C LIG 1 0.190 1.011 0.991 0.00 0.00 +0.152 A ATOM 6 N LIG 1 0.634 0.500 2.143 0.00 0.00 -0.158 NA ATOM 7 C LIG 1 1.406 2.257 -0.990 0.00 0.00 +0.014 A ATOM 8 N LIG 1 1.951 0.749 2.136 0.00 0.00 -0.275 N ATOM 9 H LIG 1 2.500 0.442 2.930 0.00 0.00 +0.189 HD ATOM 10 C LIG 1 2.681 2.690 -1.386 0.00 0.00 +0.005 A ENDROOT BRANCH 1 15 ATOM 11 C LIG 1 5.603 -1.800 -1.228 0.00 0.00 +0.120 A ATOM 12 C LIG 1 5.326 -0.446 -1.469 0.00 0.00 +0.052 A ATOM 13 C LIG 1 6.289 0.510 -1.182 0.00 0.00 -0.007 A ATOM 14 C LIG 1 6.334 2.006 -1.316 0.00 0.00 +0.081 C ATOM 15 C LIG 1 5.187 2.959 -1.047 0.00 0.00 +0.040 C ATOM 16 C LIG 1 7.728 2.372 -0.857 0.00 0.00 +0.228 C ATOM 17 N LIG 1 8.355 1.197 -0.485 0.00 0.00 -0.284 N ATOM 18 H LIG 1 9.305 1.171 -0.147 0.00 0.00 +0.155 HD ATOM 19 O LIG 1 8.187 3.501 -0.827 0.00 0.00 -0.274 OA ATOM 20 C LIG 1 5.673 2.715 -2.462 0.00 0.00 +0.031 C ATOM 21 C LIG 1 7.526 0.089 -0.674 0.00 0.00 +0.038 A ATOM 22 C LIG 1 7.835 -1.231 -0.426 0.00 0.00 +0.027 A ATOM 23 C LIG 1 6.853 -2.185 -0.708 0.00 0.00 +0.047 A BRANCH 11 25 ATOM 24 C LIG 1 4.780 -4.033 -1.300 0.00 0.00 +0.277 C ATOM 25 O LIG 1 4.575 -2.648 -1.543 0.00 0.00 -0.495 OA ENDBRANCH 11 25 ENDBRANCH 1 15 BRANCH 5 26 ATOM 26 N LIG 1 -1.082 1.014 0.526 0.00 0.00 -0.293 N ATOM 27 H LIG 1 -1.257 1.435 -0.383 0.00 0.00 +0.154 HD BRANCH 26 28 ATOM 28 C LIG 1 -2.291 0.522 1.066 0.00 0.00 +0.095 A ATOM 29 C LIG 1 -3.485 0.648 0.330 0.00 0.00 +0.237 A ATOM 30 N LIG 1 -4.702 0.209 0.727 0.00 0.00 -0.207 NA ATOM 31 C LIG 1 -4.755 -0.393 1.940 0.00 0.00 +0.129 A ATOM 32 C LIG 1 -3.642 -0.553 2.759 0.00 0.00 +0.035 A ATOM 33 C LIG 1 -2.402 -0.097 2.309 0.00 0.00 +0.031 A BRANCH 31 34 ATOM 34 C LIG 1 -6.091 -0.856 2.447 0.00 0.00 +0.265 C ATOM 35 N LIG 1 -7.114 -1.184 1.557 0.00 0.00 -0.292 N ATOM 36 C LIG 1 -6.959 -1.377 0.112 0.00 0.00 +0.136 C ATOM 37 C LIG 1 -8.020 -2.339 -0.436 0.00 0.00 +0.179 C ATOM 38 O LIG 1 -9.366 -1.916 -0.182 0.00 0.00 -0.377 OA ATOM 39 C LIG 1 -9.525 -1.190 1.047 0.00 0.00 +0.179 C ATOM 40 C LIG 1 -8.443 -1.485 2.089 0.00 0.00 +0.136 C ATOM 41 O LIG 1 -6.253 -0.936 3.667 0.00 0.00 -0.268 OA ENDBRANCH 31 34 BRANCH 29 42 ATOM 42 O LIG 1 -3.363 1.275 -0.906 0.00 0.00 -0.478 OA ATOM 43 C LIG 1 -4.610 1.454 -1.570 0.00 0.00 +0.279 C ENDBRANCH 29 42 ENDBRANCH 26 28 ENDBRANCH 5 26 TORSDOF 6