REMARK Name = BDB022630 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.107 1.116 0.288 0.00 0.00 -0.309 N ATOM 2 H LIG 1 0.892 0.600 0.688 0.00 0.00 +0.149 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 -1.133 0.667 0.691 0.00 0.00 +0.221 A ATOM 4 N LIG 1 -1.180 -0.257 1.738 0.00 0.00 -0.183 N ATOM 5 C LIG 1 -2.369 -0.745 2.196 0.00 0.00 +0.166 A ATOM 6 C LIG 1 -2.049 -1.631 3.206 0.00 0.00 +0.019 A ATOM 7 C LIG 1 -0.627 -1.600 3.249 0.00 0.00 +0.141 A ATOM 8 N LIG 1 -3.528 -0.325 1.631 0.00 0.00 -0.195 NA ATOM 9 C LIG 1 -3.443 0.535 0.649 0.00 0.00 +0.220 A ATOM 10 N LIG 1 -0.087 -0.766 2.353 0.00 0.00 -0.170 NA ATOM 11 N LIG 1 -2.258 1.047 0.158 0.00 0.00 -0.181 NA BRANCH 6 12 ATOM 12 C LIG 1 -2.994 -2.441 4.041 0.00 0.00 +0.018 C ATOM 13 C LIG 1 -2.688 -2.325 5.536 0.00 0.00 +0.012 C ATOM 14 C LIG 1 -2.996 -3.909 3.610 0.00 0.00 +0.012 C ENDBRANCH 6 12 BRANCH 9 15 ATOM 15 N LIG 1 -4.556 1.017 0.021 0.00 0.00 -0.310 N ATOM 16 H LIG 1 -4.342 1.853 -0.507 0.00 0.00 +0.149 HD BRANCH 15 17 ATOM 17 C LIG 1 -5.894 0.929 0.589 0.00 0.00 +0.077 C ATOM 18 C LIG 1 -6.460 -0.485 0.408 0.00 0.00 +0.050 C ATOM 19 C LIG 1 -7.968 -0.474 0.187 0.00 0.00 +0.161 C ATOM 20 O LIG 1 -8.564 0.567 0.950 0.00 0.00 -0.380 OA ATOM 21 C LIG 1 -8.220 1.869 0.473 0.00 0.00 +0.161 C ATOM 22 C LIG 1 -6.802 1.957 -0.086 0.00 0.00 +0.050 C ENDBRANCH 15 17 ENDBRANCH 9 15 ENDBRANCH 1 3 BRANCH 1 23 ATOM 23 C LIG 1 0.332 1.687 -1.016 0.00 0.00 +0.140 C BRANCH 23 26 ATOM 24 C LIG 1 4.042 1.820 -1.912 0.00 0.00 +0.034 A ATOM 25 C LIG 1 2.704 1.419 -1.805 0.00 0.00 +0.028 A ATOM 26 C LIG 1 1.754 2.193 -1.111 0.00 0.00 -0.026 A ATOM 27 C LIG 1 2.166 3.395 -0.502 0.00 0.00 -0.046 A ATOM 28 C LIG 1 1.213 4.257 0.280 0.00 0.00 +0.044 C ATOM 29 C LIG 1 3.507 3.788 -0.610 0.00 0.00 +0.005 A ATOM 30 C LIG 1 4.434 3.011 -1.310 0.00 0.00 +0.023 A BRANCH 24 32 ATOM 31 C LIG 1 6.273 1.095 -2.826 0.00 0.00 +0.238 C ATOM 32 N LIG 1 4.906 0.974 -2.633 0.00 0.00 -0.284 N ATOM 33 H LIG 1 4.479 0.133 -3.026 0.00 0.00 +0.155 HD ATOM 34 O LIG 1 6.966 2.010 -2.373 0.00 0.00 -0.273 OA BRANCH 31 37 ATOM 35 C LIG 1 5.512 -2.094 -2.977 0.00 0.00 +0.239 C ATOM 36 N LIG 1 6.680 -1.440 -3.221 0.00 0.00 -0.286 N ATOM 37 C LIG 1 6.877 -0.064 -3.700 0.00 0.00 +0.164 C ATOM 38 C LIG 1 8.386 -0.356 -3.555 0.00 0.00 +0.051 C ATOM 39 C LIG 1 8.031 -1.593 -2.727 0.00 0.00 +0.111 C ATOM 40 O LIG 1 4.424 -1.633 -3.310 0.00 0.00 -0.271 OA BRANCH 35 42 ATOM 41 C LIG 1 4.558 -4.061 -1.860 0.00 0.00 +0.013 C ATOM 42 C LIG 1 5.644 -3.394 -2.272 0.00 0.00 +0.060 C ENDBRANCH 35 42 ENDBRANCH 31 37 ENDBRANCH 24 32 ENDBRANCH 23 26 ENDBRANCH 1 23 TORSDOF 9