REMARK Name = BDB020412 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.970 2.250 -0.036 0.00 0.00 +0.141 C ENDROOT BRANCH 1 6 ATOM 2 N LIG 1 -3.702 0.060 -1.350 0.00 0.00 -0.282 N ATOM 3 C LIG 1 -3.277 1.215 -0.553 0.00 0.00 +0.141 C ATOM 4 C LIG 1 -1.845 1.065 -0.006 0.00 0.00 +0.179 C ATOM 5 N LIG 1 -0.879 0.859 -1.108 0.00 0.00 -0.286 N ATOM 6 C LIG 1 0.394 1.416 -1.220 0.00 0.00 +0.233 C ATOM 7 O LIG 1 1.035 1.256 -2.265 0.00 0.00 -0.274 OA ATOM 8 C LIG 1 -1.382 0.120 -2.275 0.00 0.00 +0.127 C ATOM 9 C LIG 1 -2.650 -0.712 -2.026 0.00 0.00 +0.128 C BRANCH 2 14 ATOM 10 C LIG 1 -8.367 0.042 -1.052 0.00 0.00 +0.037 C ATOM 11 C LIG 1 -7.092 -0.751 -0.818 0.00 0.00 +0.152 C ATOM 12 C LIG 1 -6.681 -1.599 -2.014 0.00 0.00 +0.231 C ATOM 13 O LIG 1 -5.258 -1.503 -1.999 0.00 0.00 -0.455 OA ATOM 14 C LIG 1 -4.995 -0.378 -1.284 0.00 0.00 +0.282 C ATOM 15 N LIG 1 -5.960 0.173 -0.619 0.00 0.00 -0.230 NA BRANCH 12 16 ATOM 16 C LIG 1 -7.145 -3.036 -1.923 0.00 0.00 -0.005 A ATOM 17 C LIG 1 -6.418 -3.999 -1.205 0.00 0.00 +0.007 A ATOM 18 C LIG 1 -6.879 -5.314 -1.113 0.00 0.00 +0.000 A ATOM 19 C LIG 1 -8.072 -5.681 -1.732 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -8.806 -4.735 -2.442 0.00 0.00 +0.000 A ATOM 21 C LIG 1 -8.347 -3.420 -2.537 0.00 0.00 +0.007 A ENDBRANCH 12 16 ENDBRANCH 2 14 BRANCH 4 22 ATOM 22 C LIG 1 -1.773 -0.080 1.034 0.00 0.00 +0.235 C ATOM 23 N LIG 1 -2.462 0.151 2.208 0.00 0.00 -0.309 N ATOM 24 H LIG 1 -3.188 0.855 2.232 0.00 0.00 +0.149 HD ATOM 25 O LIG 1 -1.122 -1.108 0.857 0.00 0.00 -0.274 OA BRANCH 23 26 ATOM 26 C LIG 1 -2.555 -0.894 3.203 0.00 0.00 +0.146 C BRANCH 26 27 ATOM 27 C LIG 1 -3.069 -0.288 4.468 0.00 0.00 +0.007 A ATOM 28 S LIG 1 -4.757 -0.114 4.720 0.00 0.00 -0.100 S ATOM 29 C LIG 1 -4.518 0.597 6.256 0.00 0.00 +0.045 A ATOM 30 C LIG 1 -3.183 0.709 6.572 0.00 0.00 +0.008 A ATOM 31 C LIG 1 -2.345 0.194 5.541 0.00 0.00 +0.013 A ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 4 22 ENDBRANCH 1 6 BRANCH 1 32 ATOM 32 N LIG 1 2.014 3.199 -0.493 0.00 0.00 -0.303 NA ATOM 33 H LIG 1 2.690 3.345 0.256 0.00 0.00 +0.123 HD BRANCH 32 34 ATOM 34 C LIG 1 1.518 4.511 -0.936 0.00 0.00 +0.054 C ATOM 35 C LIG 1 2.745 5.415 -1.163 0.00 0.00 +0.019 C ATOM 36 C LIG 1 2.497 6.598 -2.103 0.00 0.00 +0.014 C ATOM 37 C LIG 1 1.036 7.035 -2.203 0.00 0.00 +0.075 C ATOM 38 C LIG 1 0.106 5.864 -2.559 0.00 0.00 +0.014 C ATOM 39 C LIG 1 0.656 4.478 -2.200 0.00 0.00 +0.019 C BRANCH 37 40 ATOM 40 C LIG 1 0.565 7.759 -0.943 0.00 0.00 +0.214 C ATOM 41 O LIG 1 1.153 7.748 0.132 0.00 0.00 -0.276 OA ATOM 42 N LIG 1 -0.617 8.432 -1.074 0.00 0.00 -0.329 N ATOM 43 H LIG 1 -0.890 9.004 -0.285 0.00 0.00 +0.145 HD ATOM 44 H LIG 1 -0.965 8.698 -1.985 0.00 0.00 +0.145 HD ENDBRANCH 37 40 ENDBRANCH 32 34 ENDBRANCH 1 32 BRANCH 1 45 ATOM 45 C LIG 1 1.502 1.367 1.114 0.00 0.00 +0.031 C BRANCH 45 46 ATOM 46 C LIG 1 2.804 0.570 0.872 0.00 0.00 -0.007 C ATOM 47 C LIG 1 2.648 -0.566 -0.158 0.00 0.00 +0.019 C ATOM 48 C LIG 1 3.509 -1.801 0.148 0.00 0.00 +0.085 C ATOM 49 N LIG 1 4.800 -1.391 0.698 0.00 0.00 -0.299 NA ATOM 50 C LIG 1 4.651 -0.752 2.012 0.00 0.00 +0.085 C ATOM 51 C LIG 1 3.316 -0.015 2.196 0.00 0.00 +0.019 C BRANCH 49 52 ATOM 52 C LIG 1 5.853 -2.418 0.686 0.00 0.00 +0.057 C ATOM 53 C LIG 1 6.466 -2.543 -0.727 0.00 0.00 +0.019 C ATOM 54 C LIG 1 7.178 -3.878 -0.967 0.00 0.00 +0.014 C ATOM 55 C LIG 1 7.760 -4.471 0.319 0.00 0.00 +0.075 C ATOM 56 C LIG 1 6.660 -4.719 1.367 0.00 0.00 +0.014 C ATOM 57 C LIG 1 5.442 -3.799 1.218 0.00 0.00 +0.019 C BRANCH 55 58 ATOM 58 C LIG 1 8.531 -5.756 0.039 0.00 0.00 +0.214 C ATOM 59 O LIG 1 8.580 -6.318 -1.048 0.00 0.00 -0.276 OA ATOM 60 N LIG 1 9.195 -6.272 1.114 0.00 0.00 -0.329 N ATOM 61 H LIG 1 9.375 -5.726 1.945 0.00 0.00 +0.145 HD ATOM 62 H LIG 1 9.784 -7.076 0.936 0.00 0.00 +0.145 HD ENDBRANCH 55 58 ENDBRANCH 49 52 ENDBRANCH 45 46 ENDBRANCH 1 45 TORSDOF 13