REMARK Name = BDB051388 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.569 0.094 2.058 0.00 0.00 -0.293 N ATOM 2 C LIG 1 1.329 -1.075 2.127 0.00 0.00 +0.247 C ATOM 3 O LIG 1 0.838 -2.191 2.310 0.00 0.00 -0.270 OA ENDROOT BRANCH 2 4 ATOM 4 C LIG 1 2.789 -1.035 1.974 0.00 0.00 +0.037 A ATOM 5 C LIG 1 3.351 -1.292 0.722 0.00 0.00 +0.020 A ATOM 6 C LIG 1 4.747 -1.303 0.566 0.00 0.00 -0.004 A ATOM 7 C LIG 1 5.571 -1.091 1.688 0.00 0.00 +0.123 A ATOM 8 C LIG 1 4.992 -0.884 2.947 0.00 0.00 +0.046 A ATOM 9 C LIG 1 3.601 -0.870 3.092 0.00 0.00 +0.016 A BRANCH 7 10 ATOM 10 O LIG 1 6.920 -1.097 1.444 0.00 0.00 -0.495 OA ATOM 11 C LIG 1 7.787 -1.025 2.566 0.00 0.00 +0.277 C ENDBRANCH 7 10 BRANCH 6 12 ATOM 12 C LIG 1 5.327 -1.508 -0.815 0.00 0.00 +0.057 C BRANCH 12 13 ATOM 13 C LIG 1 5.778 -0.181 -1.444 0.00 0.00 +0.112 C BRANCH 13 14 ATOM 14 N LIG 1 6.298 -0.360 -2.784 0.00 0.00 -0.281 N ATOM 15 H LIG 1 7.282 -0.528 -2.929 0.00 0.00 +0.152 HD ATOM 16 C LIG 1 5.497 -0.502 -3.876 0.00 0.00 +0.400 C ATOM 17 O LIG 1 4.278 -0.435 -3.876 0.00 0.00 -0.226 OA BRANCH 16 18 ATOM 18 O LIG 1 6.270 -0.746 -4.962 0.00 0.00 -0.454 OA ATOM 19 C LIG 1 5.531 -0.959 -6.167 0.00 0.00 +0.282 C ENDBRANCH 16 18 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 6 12 ENDBRANCH 2 4 BRANCH 1 20 ATOM 20 C LIG 1 1.026 1.471 1.748 0.00 0.00 +0.070 C ATOM 21 C LIG 1 1.780 2.119 2.905 0.00 0.00 +0.028 C ATOM 22 C LIG 1 1.784 1.613 0.431 0.00 0.00 +0.028 C ENDBRANCH 1 20 BRANCH 1 23 ATOM 23 C LIG 1 -0.890 -0.096 2.172 0.00 0.00 +0.129 C BRANCH 23 24 ATOM 24 C LIG 1 -1.554 -0.512 0.827 0.00 0.00 +0.097 C BRANCH 24 25 ATOM 25 N LIG 1 -1.595 0.651 -0.091 0.00 0.00 -0.324 NA ATOM 26 H LIG 1 -2.399 1.215 0.209 0.00 0.00 +0.119 HD ATOM 27 H LIG 1 -1.805 0.333 -1.031 0.00 0.00 +0.119 HD ENDBRANCH 24 25 BRANCH 24 28 ATOM 28 C LIG 1 -2.979 -1.071 1.104 0.00 0.00 +0.133 C BRANCH 28 29 ATOM 29 O LIG 1 -3.831 0.013 1.488 0.00 0.00 -0.390 OA ATOM 30 H LIG 1 -4.733 -0.361 1.609 0.00 0.00 +0.210 HD ENDBRANCH 28 29 BRANCH 28 31 ATOM 31 C LIG 1 -3.572 -1.890 -0.064 0.00 0.00 +0.045 C BRANCH 31 32 ATOM 32 C LIG 1 -4.335 -1.118 -1.157 0.00 0.00 +0.074 C ATOM 33 C LIG 1 -4.572 -2.040 -2.358 0.00 0.00 +0.017 C BRANCH 32 36 ATOM 34 N LIG 1 -6.294 0.288 -1.520 0.00 0.00 -0.315 N ATOM 35 H LIG 1 -5.867 0.475 -2.421 0.00 0.00 +0.149 HD ATOM 36 C LIG 1 -5.678 -0.585 -0.650 0.00 0.00 +0.216 C ATOM 37 O LIG 1 -6.143 -0.892 0.444 0.00 0.00 -0.276 OA BRANCH 34 38 ATOM 38 C LIG 1 -7.533 0.970 -1.208 0.00 0.00 +0.104 C BRANCH 38 39 ATOM 39 C LIG 1 -7.359 2.489 -1.206 0.00 0.00 +0.018 C BRANCH 39 41 ATOM 40 C LIG 1 -6.813 2.758 1.275 0.00 0.00 +0.004 C ATOM 41 C LIG 1 -6.377 3.022 -0.159 0.00 0.00 -0.002 C ENDBRANCH 39 41 ENDBRANCH 38 39 ENDBRANCH 34 38 ENDBRANCH 32 36 ENDBRANCH 31 32 ENDBRANCH 28 31 ENDBRANCH 24 28 ENDBRANCH 23 24 ENDBRANCH 1 23 TORSDOF 18