REMARK Name = BDB038743 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.204 0.568 0.614 0.00 0.00 -0.012 A ATOM 2 C LIG 1 -2.859 0.809 0.304 0.00 0.00 +0.052 A ATOM 3 C LIG 1 -1.859 0.018 0.863 0.00 0.00 +0.129 A ATOM 4 N LIG 1 -2.170 -0.985 1.703 0.00 0.00 -0.236 NA ATOM 5 C LIG 1 -3.458 -1.232 2.040 0.00 0.00 +0.047 A ATOM 6 C LIG 1 -4.487 -0.457 1.519 0.00 0.00 +0.032 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 -0.502 0.246 0.551 0.00 0.00 -0.248 N ATOM 8 C LIG 1 0.562 -0.526 1.020 0.00 0.00 +0.253 C ATOM 9 O LIG 1 0.601 -1.521 1.720 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 1.788 0.080 0.483 0.00 0.00 +0.042 A ATOM 11 C LIG 1 1.434 1.181 -0.285 0.00 0.00 -0.018 A ATOM 12 C LIG 1 2.407 1.933 -0.909 0.00 0.00 +0.006 A ATOM 13 C LIG 1 3.744 1.549 -0.739 0.00 0.00 +0.006 A ATOM 14 C LIG 1 4.124 0.420 0.046 0.00 0.00 -0.027 A ATOM 15 C LIG 1 3.103 -0.321 0.667 0.00 0.00 +0.018 A ATOM 16 C LIG 1 -0.046 1.342 -0.282 0.00 0.00 +0.151 C BRANCH 14 17 ATOM 17 C LIG 1 5.645 0.072 0.189 0.00 0.00 +0.039 C ATOM 18 C LIG 1 6.220 1.198 1.075 0.00 0.00 +0.032 C ATOM 19 C LIG 1 5.834 -1.298 0.878 0.00 0.00 +0.032 C BRANCH 17 20 ATOM 20 N LIG 1 6.168 0.019 -1.190 0.00 0.00 -0.304 NA ATOM 21 H LIG 1 5.573 -0.629 -1.710 0.00 0.00 +0.123 HD BRANCH 20 22 ATOM 22 C LIG 1 7.569 -0.127 -1.561 0.00 0.00 +0.054 C ATOM 23 C LIG 1 8.244 1.259 -1.653 0.00 0.00 +0.019 C ATOM 24 C LIG 1 9.541 0.549 -1.202 0.00 0.00 +0.003 C ATOM 25 C LIG 1 8.633 -0.505 -0.522 0.00 0.00 +0.019 C ENDBRANCH 20 22 ENDBRANCH 17 20 ENDBRANCH 14 17 ENDBRANCH 3 7 BRANCH 1 27 ATOM 26 C LIG 1 -6.352 0.783 -0.736 0.00 0.00 +0.028 A ATOM 27 C LIG 1 -5.282 1.363 -0.009 0.00 0.00 -0.007 A ATOM 28 C LIG 1 -5.265 2.765 0.139 0.00 0.00 +0.010 A ATOM 29 C LIG 1 -6.270 3.570 -0.405 0.00 0.00 +0.019 A ATOM 30 C LIG 1 -7.327 2.990 -1.105 0.00 0.00 +0.052 A ATOM 31 C LIG 1 -7.368 1.603 -1.263 0.00 0.00 +0.031 A BRANCH 26 34 ATOM 32 C LIG 1 -4.466 -1.145 -2.384 0.00 0.00 +0.152 C ATOM 33 N LIG 1 -5.647 -1.486 -1.639 0.00 0.00 -0.317 N ATOM 34 C LIG 1 -6.492 -0.660 -0.939 0.00 0.00 +0.164 A ATOM 35 N LIG 1 -7.493 -1.393 -0.484 0.00 0.00 -0.129 NA ATOM 36 N LIG 1 -7.280 -2.701 -0.847 0.00 0.00 -0.138 NA ATOM 37 C LIG 1 -6.167 -2.741 -1.538 0.00 0.00 +0.225 A ENDBRANCH 26 34 BRANCH 30 38 ATOM 38 C LIG 1 -8.363 3.812 -1.658 0.00 0.00 +0.099 C ATOM 39 N LIG 1 -9.189 4.487 -2.114 0.00 0.00 -0.191 NA ENDBRANCH 30 38 ENDBRANCH 1 27 BRANCH 5 40 ATOM 40 C LIG 1 -3.748 -2.364 2.995 0.00 0.00 +0.038 C ATOM 41 C LIG 1 -4.620 -3.522 2.565 0.00 0.00 +0.010 C ATOM 42 C LIG 1 -3.146 -3.727 2.741 0.00 0.00 +0.010 C ENDBRANCH 5 40 TORSDOF 8