REMARK Name = BDB063022 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.382 0.767 -0.551 0.00 0.00 +0.195 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.863 2.188 -0.445 0.00 0.00 +0.052 A ATOM 3 N LIG 1 -0.989 3.253 -0.345 0.00 0.00 -0.354 N ATOM 4 H LIG 1 0.022 3.195 -0.406 0.00 0.00 +0.166 HD ATOM 5 C LIG 1 -1.686 4.433 -0.219 0.00 0.00 +0.079 A ATOM 6 C LIG 1 -3.037 4.118 -0.261 0.00 0.00 +0.090 A ATOM 7 N LIG 1 -4.015 5.050 -0.177 0.00 0.00 -0.253 NA ATOM 8 C LIG 1 -3.587 6.324 -0.077 0.00 0.00 +0.112 A ATOM 9 C LIG 1 -2.261 6.729 -0.028 0.00 0.00 +0.037 A ATOM 10 C LIG 1 -1.262 5.756 -0.079 0.00 0.00 +0.086 A ATOM 11 C LIG 1 -3.145 2.716 -0.399 0.00 0.00 +0.054 A BRANCH 10 12 ATOM 12 C LIG 1 0.182 6.065 -0.043 0.00 0.00 +0.339 C ATOM 13 O LIG 1 1.014 5.383 -0.617 0.00 0.00 -0.245 OA BRANCH 12 14 ATOM 14 O LIG 1 0.493 7.137 0.714 0.00 0.00 -0.477 OA ATOM 15 H LIG 1 -0.230 7.469 1.278 0.00 0.00 +0.295 HD ENDBRANCH 12 14 ENDBRANCH 10 12 ENDBRANCH 1 2 BRANCH 1 18 ATOM 16 C LIG 1 2.224 0.135 -1.660 0.00 0.00 +0.034 A ATOM 17 C LIG 1 1.078 0.260 -0.871 0.00 0.00 +0.030 A ATOM 18 C LIG 1 -0.161 0.610 -1.440 0.00 0.00 -0.011 A ATOM 19 C LIG 1 -0.235 0.834 -2.822 0.00 0.00 +0.006 A ATOM 20 C LIG 1 0.903 0.715 -3.616 0.00 0.00 +0.002 A ATOM 21 C LIG 1 2.125 0.369 -3.037 0.00 0.00 +0.023 A BRANCH 16 23 ATOM 22 C LIG 1 3.823 -0.501 0.156 0.00 0.00 +0.241 C ATOM 23 N LIG 1 3.494 -0.217 -1.154 0.00 0.00 -0.282 N ATOM 24 H LIG 1 4.232 -0.272 -1.843 0.00 0.00 +0.155 HD ATOM 25 O LIG 1 3.078 -0.486 1.127 0.00 0.00 -0.271 OA BRANCH 22 27 ATOM 26 C LIG 1 5.754 -1.224 1.496 0.00 0.00 -0.007 C ATOM 27 C LIG 1 5.264 -0.858 0.300 0.00 0.00 +0.064 C BRANCH 26 28 ATOM 28 C LIG 1 7.183 -1.616 1.737 0.00 0.00 +0.111 C BRANCH 28 30 ATOM 29 C LIG 1 7.420 -0.816 4.031 0.00 0.00 +0.104 C ATOM 30 N LIG 1 7.932 -0.766 2.664 0.00 0.00 -0.305 NA ATOM 31 C LIG 1 8.058 0.611 2.196 0.00 0.00 +0.104 C ENDBRANCH 28 30 ENDBRANCH 26 28 ENDBRANCH 22 27 ENDBRANCH 16 23 ENDBRANCH 1 18 BRANCH 1 32 ATOM 32 O LIG 1 -2.463 0.013 -1.106 0.00 0.00 -0.365 OA BRANCH 32 33 ATOM 33 C LIG 1 -2.651 -1.234 -0.430 0.00 0.00 +0.176 C BRANCH 33 34 ATOM 34 C LIG 1 -3.785 -2.002 -1.124 0.00 0.00 +0.112 C BRANCH 34 35 ATOM 35 N LIG 1 -4.093 -3.309 -0.508 0.00 0.00 -0.300 NA ATOM 36 C LIG 1 -4.940 -4.098 -1.421 0.00 0.00 +0.084 C ATOM 37 C LIG 1 -5.253 -5.480 -0.846 0.00 0.00 +0.015 C ATOM 38 C LIG 1 -5.908 -5.373 0.525 0.00 0.00 +0.002 C ATOM 39 C LIG 1 -5.066 -4.499 1.445 0.00 0.00 +0.015 C ATOM 40 C LIG 1 -4.754 -3.147 0.799 0.00 0.00 +0.084 C ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 1 32 TORSDOF 12