REMARK Name = BDB054252 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.360 -1.046 0.698 0.00 0.00 +0.102 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 2.696 -0.437 0.703 0.00 0.00 -0.308 N ATOM 3 H LIG 1 3.280 -0.634 1.521 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 3.308 -0.005 -0.453 0.00 0.00 +0.234 C ATOM 5 O LIG 1 2.734 0.032 -1.543 0.00 0.00 -0.274 OA BRANCH 4 6 ATOM 6 C LIG 1 4.767 0.472 -0.294 0.00 0.00 +0.169 C BRANCH 6 7 ATOM 7 N LIG 1 5.128 1.145 -1.541 0.00 0.00 -0.303 N ATOM 8 H LIG 1 4.362 1.303 -2.195 0.00 0.00 +0.149 HD ATOM 9 C LIG 1 6.262 1.920 -1.635 0.00 0.00 +0.218 C ATOM 10 O LIG 1 7.124 1.931 -0.757 0.00 0.00 -0.275 OA BRANCH 9 11 ATOM 11 C LIG 1 6.361 2.732 -2.911 0.00 0.00 +0.130 C BRANCH 11 12 ATOM 12 C LIG 1 5.548 4.000 -2.839 0.00 0.00 -0.039 A ATOM 13 C LIG 1 4.293 4.085 -3.459 0.00 0.00 +0.004 A ATOM 14 C LIG 1 3.541 5.261 -3.374 0.00 0.00 +0.000 A ATOM 15 C LIG 1 4.033 6.360 -2.668 0.00 0.00 +0.000 A ATOM 16 C LIG 1 5.278 6.286 -2.047 0.00 0.00 +0.000 A ATOM 17 C LIG 1 6.030 5.109 -2.127 0.00 0.00 +0.004 A ENDBRANCH 11 12 ENDBRANCH 9 11 ENDBRANCH 6 7 BRANCH 6 18 ATOM 18 C LIG 1 5.699 -0.698 -0.001 0.00 0.00 +0.152 C BRANCH 18 19 ATOM 19 C LIG 1 5.895 -0.764 1.484 0.00 0.00 +0.307 C ATOM 20 O LIG 1 4.971 -1.015 2.252 0.00 0.00 -0.251 OA BRANCH 19 21 ATOM 21 O LIG 1 7.147 -0.480 1.904 0.00 0.00 -0.481 OA ATOM 22 H LIG 1 7.751 -0.151 1.201 0.00 0.00 +0.295 HD ENDBRANCH 19 21 ENDBRANCH 18 19 ENDBRANCH 6 18 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 23 ATOM 23 C LIG 1 0.609 -0.760 2.039 0.00 0.00 +0.135 C BRANCH 23 24 ATOM 24 O LIG 1 1.187 0.398 2.671 0.00 0.00 -0.390 OA ATOM 25 H LIG 1 1.584 0.935 1.958 0.00 0.00 +0.210 HD ENDBRANCH 23 24 BRANCH 23 26 ATOM 26 C LIG 1 -0.886 -0.431 1.862 0.00 0.00 +0.046 C BRANCH 26 27 ATOM 27 C LIG 1 -1.804 -1.667 1.783 0.00 0.00 +0.080 C BRANCH 27 30 ATOM 28 N LIG 1 -3.716 -0.550 0.728 0.00 0.00 -0.303 N ATOM 29 H LIG 1 -3.519 0.199 1.392 0.00 0.00 +0.149 HD ATOM 30 C LIG 1 -2.734 -1.502 0.582 0.00 0.00 +0.217 C ATOM 31 O LIG 1 -2.592 -2.171 -0.440 0.00 0.00 -0.275 OA BRANCH 28 32 ATOM 32 C LIG 1 -4.576 -0.160 -0.394 0.00 0.00 +0.162 C BRANCH 32 33 ATOM 33 C LIG 1 -4.055 1.218 -0.892 0.00 0.00 +0.241 C ATOM 34 N LIG 1 -4.255 1.522 -2.233 0.00 0.00 -0.258 N ATOM 35 C LIG 1 -4.125 0.492 -3.264 0.00 0.00 +0.140 C ATOM 36 O LIG 1 -3.582 2.003 -0.062 0.00 0.00 -0.273 OA BRANCH 34 37 ATOM 37 C LIG 1 -4.504 2.848 -2.707 0.00 0.00 +0.127 A ATOM 38 N LIG 1 -4.614 3.010 -4.049 0.00 0.00 -0.240 NA ATOM 39 C LIG 1 -4.879 4.245 -4.535 0.00 0.00 +0.113 A ATOM 40 C LIG 1 -5.060 5.361 -3.746 0.00 0.00 +0.020 A ATOM 41 C LIG 1 -4.966 5.197 -2.374 0.00 0.00 +0.005 A ATOM 42 C LIG 1 -4.694 3.930 -1.847 0.00 0.00 +0.044 A ENDBRANCH 34 37 ENDBRANCH 32 33 BRANCH 32 43 ATOM 43 C LIG 1 -6.063 -0.111 0.061 0.00 0.00 +0.015 C ATOM 44 C LIG 1 -7.007 -0.041 -1.145 0.00 0.00 +0.010 C BRANCH 43 46 ATOM 45 C LIG 1 -7.753 0.947 1.679 0.00 0.00 +0.004 C ATOM 46 C LIG 1 -6.357 1.020 1.075 0.00 0.00 +0.002 C ENDBRANCH 43 46 ENDBRANCH 32 43 ENDBRANCH 28 32 ENDBRANCH 27 30 BRANCH 27 47 ATOM 47 C LIG 1 -2.593 -1.932 3.098 0.00 0.00 -0.005 C ATOM 48 C LIG 1 -1.657 -2.161 4.291 0.00 0.00 +0.008 C ATOM 49 C LIG 1 -3.518 -3.150 2.960 0.00 0.00 +0.008 C ENDBRANCH 27 47 ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 1 23 BRANCH 1 50 ATOM 50 C LIG 1 1.422 -2.525 0.256 0.00 0.00 +0.028 C BRANCH 50 51 ATOM 51 C LIG 1 2.558 -3.402 0.832 0.00 0.00 -0.009 C ATOM 52 C LIG 1 2.490 -3.587 2.354 0.00 0.00 +0.003 C ATOM 53 C LIG 1 3.602 -4.503 2.868 0.00 0.00 +0.000 C ATOM 54 C LIG 1 3.603 -5.852 2.157 0.00 0.00 +0.000 C ATOM 55 C LIG 1 3.670 -5.681 0.644 0.00 0.00 +0.000 C ATOM 56 C LIG 1 2.555 -4.774 0.133 0.00 0.00 +0.003 C ENDBRANCH 50 51 ENDBRANCH 1 50 TORSDOF 21