REMARK Name = BDB020373 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.366 1.605 1.283 0.00 0.00 +0.141 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.362 0.280 2.088 0.00 0.00 +0.233 C ATOM 3 N LIG 1 -1.204 -0.752 1.682 0.00 0.00 -0.286 N ATOM 4 C LIG 1 -2.142 -0.700 0.537 0.00 0.00 +0.179 C ATOM 5 C LIG 1 -2.485 -2.111 0.022 0.00 0.00 +0.141 C ATOM 6 N LIG 1 -3.043 -2.963 1.078 0.00 0.00 -0.282 N ATOM 7 C LIG 1 -2.494 -2.780 2.432 0.00 0.00 +0.128 C ATOM 8 C LIG 1 -1.161 -2.016 2.430 0.00 0.00 +0.127 C ATOM 9 O LIG 1 0.402 0.129 3.047 0.00 0.00 -0.274 OA BRANCH 6 10 ATOM 10 C LIG 1 -4.235 -3.606 0.888 0.00 0.00 +0.281 C ATOM 11 O LIG 1 -4.672 -4.319 1.961 0.00 0.00 -0.463 OA ATOM 12 C LIG 1 -6.005 -4.689 1.640 0.00 0.00 +0.261 C ATOM 13 C LIG 1 -6.080 -4.511 0.133 0.00 0.00 +0.095 C ATOM 14 C LIG 1 -7.396 -3.876 -0.305 0.00 0.00 +0.039 C ATOM 15 C LIG 1 -5.845 -5.828 -0.613 0.00 0.00 +0.039 C ATOM 16 N LIG 1 -4.965 -3.598 -0.182 0.00 0.00 -0.227 NA ENDBRANCH 6 10 BRANCH 4 17 ATOM 17 C LIG 1 -3.438 0.054 0.915 0.00 0.00 +0.235 C ATOM 18 N LIG 1 -4.283 0.321 -0.139 0.00 0.00 -0.309 N ATOM 19 H LIG 1 -4.030 0.090 -1.090 0.00 0.00 +0.149 HD ATOM 20 O LIG 1 -3.692 0.416 2.063 0.00 0.00 -0.274 OA BRANCH 18 21 ATOM 21 C LIG 1 -5.539 1.001 0.083 0.00 0.00 +0.146 C BRANCH 21 22 ATOM 22 C LIG 1 -6.310 1.000 -1.197 0.00 0.00 +0.007 A ATOM 23 S LIG 1 -6.670 2.472 -1.995 0.00 0.00 -0.100 S ATOM 24 C LIG 1 -7.504 1.665 -3.250 0.00 0.00 +0.045 A ATOM 25 C LIG 1 -7.506 0.299 -3.074 0.00 0.00 +0.008 A ATOM 26 C LIG 1 -6.817 -0.086 -1.888 0.00 0.00 +0.013 A ENDBRANCH 21 22 ENDBRANCH 18 21 ENDBRANCH 4 17 ENDBRANCH 1 2 BRANCH 1 27 ATOM 27 N LIG 1 0.531 1.565 0.104 0.00 0.00 -0.303 NA ATOM 28 H LIG 1 0.109 0.997 -0.626 0.00 0.00 +0.123 HD BRANCH 27 29 ATOM 29 C LIG 1 1.946 1.179 0.224 0.00 0.00 +0.054 C ATOM 30 C LIG 1 2.768 1.781 1.361 0.00 0.00 +0.019 C ATOM 31 C LIG 1 4.271 1.490 1.245 0.00 0.00 +0.010 C ATOM 32 C LIG 1 4.636 0.200 0.480 0.00 0.00 -0.015 C ATOM 33 C LIG 1 5.968 -0.367 1.004 0.00 0.00 +0.091 C ATOM 34 N LIG 1 6.468 -1.132 -0.140 0.00 0.00 -0.298 NA ATOM 35 C LIG 1 6.294 -0.235 -1.283 0.00 0.00 +0.085 C ATOM 36 C LIG 1 4.951 0.448 -1.018 0.00 0.00 +0.023 C ATOM 37 C LIG 1 3.501 -0.835 0.634 0.00 0.00 +0.010 C ATOM 38 C LIG 1 2.148 -0.345 0.105 0.00 0.00 +0.019 C BRANCH 34 39 ATOM 39 C LIG 1 7.857 -1.558 0.051 0.00 0.00 +0.119 C BRANCH 39 40 ATOM 40 C LIG 1 8.338 -2.497 -1.035 0.00 0.00 -0.033 A ATOM 41 C LIG 1 7.712 -3.738 -1.226 0.00 0.00 +0.005 A ATOM 42 C LIG 1 8.156 -4.612 -2.219 0.00 0.00 +0.000 A ATOM 43 C LIG 1 9.231 -4.257 -3.031 0.00 0.00 +0.000 A ATOM 44 C LIG 1 9.861 -3.026 -2.852 0.00 0.00 +0.000 A ATOM 45 C LIG 1 9.417 -2.149 -1.859 0.00 0.00 +0.005 A ENDBRANCH 39 40 ENDBRANCH 34 39 ENDBRANCH 27 29 ENDBRANCH 1 27 BRANCH 1 46 ATOM 46 C LIG 1 -0.214 2.820 2.224 0.00 0.00 +0.028 C BRANCH 46 47 ATOM 47 C LIG 1 -0.691 4.158 1.638 0.00 0.00 +0.003 C BRANCH 47 48 ATOM 48 C LIG 1 0.232 4.752 0.572 0.00 0.00 +0.015 C BRANCH 48 49 ATOM 49 C LIG 1 -0.179 6.173 0.151 0.00 0.00 +0.084 C BRANCH 49 51 ATOM 50 C LIG 1 -1.895 7.706 -0.554 0.00 0.00 +0.104 C ATOM 51 N LIG 1 -1.555 6.294 -0.360 0.00 0.00 -0.308 NA ATOM 52 C LIG 1 -1.745 5.560 -1.612 0.00 0.00 +0.104 C ENDBRANCH 49 51 ENDBRANCH 48 49 ENDBRANCH 47 48 ENDBRANCH 46 47 ENDBRANCH 1 46 TORSDOF 14