REMARK Name = BDB020339 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.757 -3.065 -0.649 0.00 0.00 +0.408 C ATOM 2 N LIG 1 -2.393 -2.921 -0.451 0.00 0.00 -0.263 N ATOM 3 C LIG 1 -1.607 -2.235 -1.471 0.00 0.00 +0.143 C ATOM 4 C LIG 1 -1.324 -0.767 -1.091 0.00 0.00 +0.179 C ATOM 5 N LIG 1 -0.771 -0.693 0.296 0.00 0.00 -0.286 N ATOM 6 C LIG 1 0.148 0.247 0.749 0.00 0.00 +0.233 C ATOM 7 O LIG 1 0.541 0.232 1.923 0.00 0.00 -0.274 OA ATOM 8 C LIG 1 -1.503 -1.466 1.319 0.00 0.00 +0.127 C ATOM 9 C LIG 1 -1.780 -2.910 0.877 0.00 0.00 +0.130 C ATOM 10 O LIG 1 -4.290 -2.758 -1.713 0.00 0.00 -0.226 OA ENDROOT BRANCH 4 11 ATOM 11 C LIG 1 -2.509 0.228 -1.231 0.00 0.00 +0.235 C ATOM 12 N LIG 1 -3.495 -0.064 -2.147 0.00 0.00 -0.309 N ATOM 13 H LIG 1 -3.736 -1.042 -2.298 0.00 0.00 +0.149 HD ATOM 14 O LIG 1 -2.506 1.301 -0.624 0.00 0.00 -0.274 OA BRANCH 12 15 ATOM 15 C LIG 1 -4.622 0.839 -2.267 0.00 0.00 +0.146 C BRANCH 15 16 ATOM 16 C LIG 1 -5.483 0.377 -3.397 0.00 0.00 +0.007 A ATOM 17 S LIG 1 -6.883 -0.563 -3.089 0.00 0.00 -0.100 S ATOM 18 C LIG 1 -7.253 -0.674 -4.754 0.00 0.00 +0.045 A ATOM 19 C LIG 1 -6.338 -0.003 -5.533 0.00 0.00 +0.008 A ATOM 20 C LIG 1 -5.315 0.604 -4.750 0.00 0.00 +0.013 A ENDBRANCH 15 16 ENDBRANCH 12 15 ENDBRANCH 4 11 BRANCH 1 21 ATOM 21 O LIG 1 -4.420 -3.558 0.464 0.00 0.00 -0.410 OA BRANCH 21 28 ATOM 22 C LIG 1 -10.083 -3.651 -0.154 0.00 0.00 +0.044 C ATOM 23 C LIG 1 -8.590 -3.568 0.030 0.00 0.00 -0.046 A ATOM 24 C LIG 1 -7.954 -2.390 0.493 0.00 0.00 -0.026 A ATOM 25 C LIG 1 -8.742 -1.151 0.839 0.00 0.00 +0.045 C ATOM 26 C LIG 1 -6.549 -2.389 0.637 0.00 0.00 +0.086 A ATOM 27 CL LIG 1 -5.713 -0.991 1.234 0.00 0.00 -0.079 Cl ATOM 28 C LIG 1 -5.810 -3.534 0.309 0.00 0.00 +0.152 A ATOM 29 C LIG 1 -6.435 -4.697 -0.126 0.00 0.00 +0.048 A ATOM 30 C LIG 1 -7.820 -4.709 -0.268 0.00 0.00 +0.007 A ENDBRANCH 21 28 ENDBRANCH 1 21 BRANCH 6 31 ATOM 31 C LIG 1 0.742 1.292 -0.231 0.00 0.00 +0.141 C BRANCH 31 32 ATOM 32 N LIG 1 2.212 1.136 -0.313 0.00 0.00 -0.303 NA ATOM 33 H LIG 1 2.576 1.018 0.637 0.00 0.00 +0.123 HD BRANCH 32 34 ATOM 34 C LIG 1 2.690 0.065 -1.192 0.00 0.00 +0.054 C ATOM 35 C LIG 1 2.553 -1.331 -0.553 0.00 0.00 +0.019 C ATOM 36 C LIG 1 3.623 -2.290 -1.064 0.00 0.00 +0.010 C ATOM 37 C LIG 1 5.036 -1.838 -0.641 0.00 0.00 -0.015 C ATOM 38 C LIG 1 5.449 -2.426 0.723 0.00 0.00 +0.091 C ATOM 39 N LIG 1 6.901 -2.317 0.659 0.00 0.00 -0.298 NA ATOM 40 C LIG 1 7.300 -2.786 -0.661 0.00 0.00 +0.085 C ATOM 41 C LIG 1 6.111 -2.448 -1.567 0.00 0.00 +0.023 C ATOM 42 C LIG 1 5.148 -0.284 -0.617 0.00 0.00 +0.010 C ATOM 43 C LIG 1 4.154 0.367 -1.577 0.00 0.00 +0.019 C BRANCH 39 44 ATOM 44 C LIG 1 7.642 -2.863 1.792 0.00 0.00 +0.119 C BRANCH 44 45 ATOM 45 C LIG 1 7.464 -4.337 2.091 0.00 0.00 -0.033 A ATOM 46 C LIG 1 6.446 -4.773 2.953 0.00 0.00 +0.005 A ATOM 47 C LIG 1 6.282 -6.131 3.232 0.00 0.00 +0.000 A ATOM 48 C LIG 1 7.137 -7.070 2.657 0.00 0.00 +0.000 A ATOM 49 C LIG 1 8.157 -6.651 1.805 0.00 0.00 +0.000 A ATOM 50 C LIG 1 8.322 -5.292 1.526 0.00 0.00 +0.005 A ENDBRANCH 44 45 ENDBRANCH 39 44 ENDBRANCH 32 34 ENDBRANCH 31 32 BRANCH 31 51 ATOM 51 C LIG 1 0.428 2.696 0.333 0.00 0.00 +0.028 C BRANCH 51 52 ATOM 52 C LIG 1 0.810 3.821 -0.638 0.00 0.00 +0.003 C BRANCH 52 53 ATOM 53 C LIG 1 0.322 5.204 -0.191 0.00 0.00 +0.015 C BRANCH 53 54 ATOM 54 C LIG 1 0.998 5.700 1.095 0.00 0.00 +0.084 C BRANCH 54 55 ATOM 55 N LIG 1 0.521 7.028 1.514 0.00 0.00 -0.302 NA ATOM 56 C LIG 1 0.839 8.081 0.534 0.00 0.00 +0.084 C ATOM 57 C LIG 1 0.960 9.488 1.136 0.00 0.00 +0.015 C ATOM 58 C LIG 1 0.020 9.667 2.318 0.00 0.00 +0.002 C ATOM 59 C LIG 1 0.276 8.605 3.388 0.00 0.00 +0.015 C ATOM 60 C LIG 1 1.009 7.369 2.852 0.00 0.00 +0.084 C ENDBRANCH 54 55 ENDBRANCH 53 54 ENDBRANCH 52 53 ENDBRANCH 51 52 ENDBRANCH 31 51 ENDBRANCH 6 31 TORSDOF 15