REMARK Name = BDB044634 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.849 0.498 -1.149 0.00 0.00 -0.302 N ATOM 2 H LIG 1 0.498 1.080 -1.900 0.00 0.00 +0.153 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 -0.100 -0.149 -0.375 0.00 0.00 +0.110 C ATOM 4 C LIG 1 -1.549 0.181 -0.728 0.00 0.00 +0.104 C ATOM 5 C LIG 1 -2.424 -0.017 0.516 0.00 0.00 +0.147 C ATOM 6 C LIG 1 -3.884 -0.177 0.160 0.00 0.00 +0.046 C ATOM 7 C LIG 1 -4.283 -0.610 -1.052 0.00 0.00 +0.118 C ATOM 8 C LIG 1 -3.298 -0.960 -2.057 0.00 0.00 +0.042 C ATOM 9 N LIG 1 -2.067 -1.206 1.282 0.00 0.00 -0.264 NA ATOM 10 C LIG 1 -0.846 -1.596 1.247 0.00 0.00 +0.217 C ATOM 11 C LIG 1 -2.008 -0.608 -1.933 0.00 0.00 -0.010 C ATOM 12 N LIG 1 0.169 -0.994 0.567 0.00 0.00 -0.225 NA BRANCH 7 13 ATOM 13 O LIG 1 -5.569 -0.823 -1.480 0.00 0.00 -0.492 OA BRANCH 13 14 ATOM 14 C LIG 1 -6.624 -0.606 -0.542 0.00 0.00 +0.230 C BRANCH 14 15 ATOM 15 C LIG 1 -7.943 -0.949 -1.229 0.00 0.00 +0.056 C BRANCH 15 16 ATOM 16 C LIG 1 -9.161 -0.793 -0.309 0.00 0.00 +0.087 C BRANCH 16 17 ATOM 17 N LIG 1 -9.943 0.435 -0.530 0.00 0.00 -0.302 NA ATOM 18 C LIG 1 -9.233 1.687 -0.241 0.00 0.00 +0.084 C ATOM 19 C LIG 1 -8.995 1.930 1.251 0.00 0.00 +0.015 C ATOM 20 C LIG 1 -10.305 1.875 2.031 0.00 0.00 +0.002 C ATOM 21 C LIG 1 -11.082 0.602 1.710 0.00 0.00 +0.015 C ATOM 22 C LIG 1 -11.224 0.400 0.198 0.00 0.00 +0.084 C ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 7 13 ENDBRANCH 1 3 BRANCH 1 26 ATOM 23 C LIG 1 5.097 0.555 -0.998 0.00 0.00 +0.035 A ATOM 24 C LIG 1 4.376 -0.057 0.023 0.00 0.00 +0.025 A ATOM 25 C LIG 1 2.972 -0.083 -0.006 0.00 0.00 +0.025 A ATOM 26 C LIG 1 2.253 0.502 -1.049 0.00 0.00 +0.032 A ATOM 27 C LIG 1 2.992 1.105 -2.079 0.00 0.00 +0.025 A ATOM 28 C LIG 1 4.393 1.132 -2.056 0.00 0.00 +0.025 A BRANCH 23 33 ATOM 29 O LIG 1 7.120 -0.095 1.085 0.00 0.00 -0.253 OA ATOM 30 C LIG 1 7.392 0.248 -0.056 0.00 0.00 +0.304 C ATOM 31 N LIG 1 8.693 0.343 -0.520 0.00 0.00 -0.296 N ATOM 32 H LIG 1 8.801 0.153 -1.505 0.00 0.00 +0.151 HD ATOM 33 N LIG 1 6.503 0.610 -1.046 0.00 0.00 -0.269 N ATOM 34 H LIG 1 6.911 1.105 -1.824 0.00 0.00 +0.156 HD BRANCH 31 35 ATOM 35 C LIG 1 9.812 -0.045 0.330 0.00 0.00 +0.074 C ATOM 36 C LIG 1 11.104 0.630 -0.158 0.00 0.00 +0.022 C ATOM 37 C LIG 1 12.377 -0.132 0.220 0.00 0.00 +0.002 C ATOM 38 C LIG 1 12.197 -0.947 1.493 0.00 0.00 +0.000 C ATOM 39 C LIG 1 11.086 -1.988 1.348 0.00 0.00 +0.002 C ATOM 40 C LIG 1 9.974 -1.568 0.384 0.00 0.00 +0.022 C ENDBRANCH 31 35 ENDBRANCH 23 33 ENDBRANCH 1 26 TORSDOF 9