REMARK Name = BDB004939 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.845 1.116 -2.204 0.00 0.00 -0.029 A ATOM 2 C LIG 1 -0.254 0.723 -1.420 0.00 0.00 +0.028 A ATOM 3 C LIG 1 -1.387 0.153 -2.007 0.00 0.00 +0.034 A ATOM 4 C LIG 1 -1.409 -0.032 -3.395 0.00 0.00 +0.023 A ATOM 5 C LIG 1 -0.318 0.342 -4.182 0.00 0.00 +0.002 A ATOM 6 C LIG 1 0.806 0.910 -3.588 0.00 0.00 +0.005 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 -2.524 -0.265 -1.283 0.00 0.00 -0.281 N ATOM 8 H LIG 1 -3.278 -0.643 -1.842 0.00 0.00 +0.155 HD ATOM 9 C LIG 1 -2.750 -0.130 0.074 0.00 0.00 +0.248 C ATOM 10 O LIG 1 -2.031 0.428 0.893 0.00 0.00 -0.270 OA BRANCH 9 11 ATOM 11 C LIG 1 -4.031 -0.709 0.555 0.00 0.00 +0.042 A ATOM 12 C LIG 1 -4.732 -0.032 1.553 0.00 0.00 +0.056 A ATOM 13 C LIG 1 -5.925 -0.565 2.023 0.00 0.00 +0.119 A ATOM 14 N LIG 1 -6.421 -1.715 1.526 0.00 0.00 -0.240 NA ATOM 15 C LIG 1 -5.716 -2.368 0.576 0.00 0.00 +0.113 A ATOM 16 C LIG 1 -4.520 -1.914 0.060 0.00 0.00 +0.033 A BRANCH 13 17 ATOM 17 N LIG 1 -6.637 0.161 2.993 0.00 0.00 -0.327 N ATOM 18 H LIG 1 -5.998 0.392 3.752 0.00 0.00 +0.148 HD BRANCH 17 19 ATOM 19 C LIG 1 -7.851 -0.494 3.509 0.00 0.00 +0.130 C BRANCH 19 20 ATOM 20 C LIG 1 -9.034 -0.276 2.559 0.00 0.00 +0.174 C BRANCH 20 21 ATOM 21 O LIG 1 -9.196 1.122 2.306 0.00 0.00 -0.393 OA ATOM 22 H LIG 1 -8.286 1.438 2.133 0.00 0.00 +0.209 HD ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 17 19 ENDBRANCH 13 17 ENDBRANCH 9 11 ENDBRANCH 3 7 BRANCH 1 23 ATOM 23 C LIG 1 2.074 1.714 -1.555 0.00 0.00 +0.138 C BRANCH 23 24 ATOM 24 N LIG 1 3.076 0.664 -1.410 0.00 0.00 -0.324 N ATOM 25 H LIG 1 2.689 -0.124 -0.897 0.00 0.00 +0.148 HD BRANCH 24 29 ATOM 26 C LIG 1 7.505 -0.356 0.270 0.00 0.00 +0.063 A ATOM 27 C LIG 1 6.475 0.581 0.043 0.00 0.00 +0.088 A ATOM 28 C LIG 1 5.304 0.119 -0.590 0.00 0.00 +0.041 A ATOM 29 C LIG 1 4.279 1.068 -0.794 0.00 0.00 +0.130 A ATOM 30 N LIG 1 4.418 2.356 -0.448 0.00 0.00 -0.220 NA ATOM 31 C LIG 1 5.564 2.697 0.137 0.00 0.00 +0.223 A ATOM 32 C LIG 1 5.200 -1.235 -0.997 0.00 0.00 +0.013 A ATOM 33 C LIG 1 6.227 -2.139 -0.768 0.00 0.00 +0.002 A ATOM 34 N LIG 1 6.587 1.879 0.407 0.00 0.00 -0.235 NA ATOM 35 C LIG 1 7.376 -1.701 -0.132 0.00 0.00 +0.015 A BRANCH 26 39 ATOM 36 N LIG 1 8.986 1.272 1.369 0.00 0.00 -0.325 N ATOM 37 H LIG 1 8.275 1.982 1.216 0.00 0.00 +0.145 HD ATOM 38 H LIG 1 9.862 1.520 1.805 0.00 0.00 +0.145 HD ATOM 39 C LIG 1 8.799 -0.008 0.940 0.00 0.00 +0.244 C ATOM 40 O LIG 1 9.681 -0.844 1.108 0.00 0.00 -0.270 OA ENDBRANCH 26 39 ENDBRANCH 24 29 ENDBRANCH 23 24 ENDBRANCH 1 23 TORSDOF 10