REMARK Name = BDB001583 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.901 -1.330 -1.482 0.00 0.00 +0.163 C ATOM 2 C LIG 1 -2.646 -0.399 -0.492 0.00 0.00 +0.032 C ATOM 3 C LIG 1 -3.120 0.909 -1.166 0.00 0.00 +0.009 C ATOM 4 C LIG 1 -2.035 1.864 -1.676 0.00 0.00 +0.023 C ATOM 5 C LIG 1 -1.152 1.222 -2.744 0.00 0.00 +0.077 C ATOM 6 C LIG 1 -0.309 2.226 -3.535 0.00 0.00 +0.025 C ATOM 7 C LIG 1 1.027 2.253 -2.810 0.00 0.00 +0.034 C ATOM 8 C LIG 1 1.199 0.819 -2.304 0.00 0.00 +0.162 C ATOM 9 N LIG 1 -0.169 0.330 -2.149 0.00 0.00 -0.285 N ATOM 10 C LIG 1 -0.423 -0.951 -1.722 0.00 0.00 +0.237 C ATOM 11 O LIG 1 0.485 -1.766 -1.530 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 13 ATOM 12 C LIG 1 -2.985 -3.549 -1.149 0.00 0.00 +0.230 C ATOM 13 N LIG 1 -1.899 -2.720 -1.014 0.00 0.00 -0.302 N ATOM 14 H LIG 1 -0.984 -3.112 -0.798 0.00 0.00 +0.150 HD ATOM 15 O LIG 1 -4.070 -3.164 -1.581 0.00 0.00 -0.274 OA BRANCH 12 16 ATOM 16 C LIG 1 -2.732 -5.008 -0.707 0.00 0.00 +0.137 C BRANCH 16 17 ATOM 17 N LIG 1 -4.025 -5.679 -0.457 0.00 0.00 -0.320 NA ATOM 18 H LIG 1 -4.543 -5.118 0.223 0.00 0.00 +0.119 HD ATOM 19 H LIG 1 -4.585 -5.585 -1.310 0.00 0.00 +0.119 HD ENDBRANCH 16 17 BRANCH 16 21 ATOM 20 C LIG 1 -1.527 -7.156 -1.370 0.00 0.00 +0.006 C ATOM 21 C LIG 1 -1.923 -5.744 -1.782 0.00 0.00 +0.024 C ENDBRANCH 16 21 ENDBRANCH 12 16 ENDBRANCH 1 13 BRANCH 8 22 ATOM 22 C LIG 1 2.010 0.855 -0.992 0.00 0.00 +0.234 C ATOM 23 N LIG 1 3.368 0.993 -1.194 0.00 0.00 -0.303 N ATOM 24 H LIG 1 3.756 0.873 -2.118 0.00 0.00 +0.150 HD ATOM 25 O LIG 1 1.498 0.835 0.124 0.00 0.00 -0.274 OA BRANCH 23 26 ATOM 26 C LIG 1 4.305 1.040 -0.083 0.00 0.00 +0.134 C BRANCH 26 27 ATOM 27 C LIG 1 4.530 2.457 0.444 0.00 0.00 -0.023 A ATOM 28 C LIG 1 4.284 3.605 -0.329 0.00 0.00 +0.006 A ATOM 29 C LIG 1 4.524 4.880 0.189 0.00 0.00 +0.000 A ATOM 30 C LIG 1 5.014 5.028 1.484 0.00 0.00 +0.000 A ATOM 31 C LIG 1 5.267 3.902 2.264 0.00 0.00 +0.000 A ATOM 32 C LIG 1 5.030 2.627 1.748 0.00 0.00 +0.006 A ENDBRANCH 26 27 BRANCH 26 33 ATOM 33 C LIG 1 5.585 0.323 -0.499 0.00 0.00 -0.023 A ATOM 34 C LIG 1 6.621 0.974 -1.190 0.00 0.00 +0.006 A ATOM 35 C LIG 1 7.761 0.274 -1.592 0.00 0.00 +0.000 A ATOM 36 C LIG 1 7.876 -1.088 -1.321 0.00 0.00 +0.000 A ATOM 37 C LIG 1 6.852 -1.753 -0.651 0.00 0.00 +0.000 A ATOM 38 C LIG 1 5.712 -1.055 -0.247 0.00 0.00 +0.006 A ENDBRANCH 26 33 ENDBRANCH 23 26 ENDBRANCH 8 22 BRANCH 2 39 ATOM 39 C LIG 1 -1.836 -0.154 0.805 0.00 0.00 +0.090 C BRANCH 39 40 ATOM 40 N LIG 1 -2.557 0.659 1.806 0.00 0.00 -0.301 NA ATOM 41 C LIG 1 -1.587 1.242 2.746 0.00 0.00 +0.105 C BRANCH 40 42 ATOM 42 C LIG 1 -3.558 -0.148 2.531 0.00 0.00 +0.119 C BRANCH 42 43 ATOM 43 C LIG 1 -4.498 0.683 3.381 0.00 0.00 -0.033 A ATOM 44 C LIG 1 -4.575 0.484 4.767 0.00 0.00 +0.005 A ATOM 45 C LIG 1 -5.451 1.245 5.544 0.00 0.00 +0.000 A ATOM 46 C LIG 1 -6.260 2.208 4.944 0.00 0.00 +0.000 A ATOM 47 C LIG 1 -6.194 2.414 3.567 0.00 0.00 +0.000 A ATOM 48 C LIG 1 -5.319 1.655 2.789 0.00 0.00 +0.005 A ENDBRANCH 42 43 ENDBRANCH 40 42 ENDBRANCH 39 40 ENDBRANCH 2 39 TORSDOF 12