REMARK Name = BDB021097 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.254 0.033 0.666 0.00 0.00 +0.244 C ATOM 2 N LIG 1 0.336 -0.532 1.778 0.00 0.00 -0.311 N ATOM 3 H LIG 1 -0.239 -0.766 2.576 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 0.373 0.550 -0.249 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 8 ATOM 5 C LIG 1 -4.554 0.023 0.478 0.00 0.00 +0.076 A ATOM 6 C LIG 1 -3.797 1.077 -0.090 0.00 0.00 +0.142 A ATOM 7 C LIG 1 -2.400 1.067 -0.017 0.00 0.00 +0.060 A ATOM 8 C LIG 1 -1.741 0.018 0.633 0.00 0.00 +0.040 A ATOM 9 C LIG 1 -2.478 -1.024 1.202 0.00 0.00 +0.015 A ATOM 10 C LIG 1 -3.875 -1.012 1.132 0.00 0.00 +0.028 A BRANCH 5 11 ATOM 11 N LIG 1 -5.956 0.086 0.373 0.00 0.00 -0.281 N ATOM 12 H LIG 1 -6.274 0.821 -0.248 0.00 0.00 +0.155 HD BRANCH 11 19 ATOM 13 C LIG 1 -11.522 -1.872 -0.483 0.00 0.00 +0.161 C ATOM 14 N LIG 1 -10.298 -1.098 -0.768 0.00 0.00 -0.299 N ATOM 15 C LIG 1 -9.144 -1.421 -0.072 0.00 0.00 +0.149 A ATOM 16 C LIG 1 -9.028 -2.644 0.584 0.00 0.00 +0.095 A ATOM 17 C LIG 1 -7.819 -2.856 1.216 0.00 0.00 +0.141 A ATOM 18 N LIG 1 -6.787 -1.990 1.200 0.00 0.00 -0.221 NA ATOM 19 C LIG 1 -6.964 -0.859 0.516 0.00 0.00 +0.221 A ATOM 20 N LIG 1 -10.065 -3.621 0.536 0.00 0.00 -0.269 N ATOM 21 C LIG 1 -9.821 -4.966 1.029 0.00 0.00 +0.138 C ATOM 22 N LIG 1 -8.113 -0.554 -0.098 0.00 0.00 -0.197 NA ATOM 23 C LIG 1 -11.251 -3.347 -0.137 0.00 0.00 +0.240 C ATOM 24 O LIG 1 -12.101 -4.210 -0.369 0.00 0.00 -0.273 OA BRANCH 14 25 ATOM 25 C LIG 1 -10.439 0.142 -1.548 0.00 0.00 +0.076 C ATOM 26 C LIG 1 -9.438 0.263 -2.711 0.00 0.00 +0.022 C ATOM 27 C LIG 1 -8.761 1.620 -2.534 0.00 0.00 +0.002 C ATOM 28 C LIG 1 -9.751 2.441 -1.723 0.00 0.00 +0.002 C ATOM 29 C LIG 1 -10.328 1.439 -0.734 0.00 0.00 +0.022 C ENDBRANCH 14 25 BRANCH 13 31 ATOM 30 C LIG 1 -13.827 -1.412 0.487 0.00 0.00 +0.006 C ATOM 31 C LIG 1 -12.322 -1.228 0.667 0.00 0.00 +0.028 C ENDBRANCH 13 31 ENDBRANCH 11 19 ENDBRANCH 5 11 BRANCH 6 32 ATOM 32 O LIG 1 -4.542 2.058 -0.707 0.00 0.00 -0.493 OA ATOM 33 C LIG 1 -3.829 3.077 -1.398 0.00 0.00 +0.277 C ENDBRANCH 6 32 ENDBRANCH 1 8 BRANCH 2 34 ATOM 34 C LIG 1 1.771 -0.478 1.974 0.00 0.00 +0.104 C BRANCH 34 35 ATOM 35 C LIG 1 2.199 0.863 2.568 0.00 0.00 +0.019 C BRANCH 35 36 ATOM 36 C LIG 1 3.703 0.964 2.829 0.00 0.00 +0.002 C BRANCH 36 37 ATOM 37 C LIG 1 4.607 0.800 1.603 0.00 0.00 +0.002 C BRANCH 37 38 ATOM 38 C LIG 1 4.272 1.765 0.460 0.00 0.00 +0.019 C BRANCH 38 39 ATOM 39 C LIG 1 5.285 1.686 -0.682 0.00 0.00 +0.104 C BRANCH 39 40 ATOM 40 N LIG 1 6.576 2.215 -0.302 0.00 0.00 -0.313 N ATOM 41 H LIG 1 7.264 1.590 0.114 0.00 0.00 +0.149 HD ATOM 42 C LIG 1 6.882 3.555 -0.383 0.00 0.00 +0.251 C ATOM 43 O LIG 1 6.114 4.410 -0.819 0.00 0.00 -0.272 OA BRANCH 42 44 ATOM 44 C LIG 1 8.265 3.914 0.160 0.00 0.00 +0.324 C BRANCH 44 45 ATOM 45 O LIG 1 9.229 2.875 0.074 0.00 0.00 -0.482 OA BRANCH 45 46 ATOM 46 C LIG 1 9.754 2.566 -1.142 0.00 0.00 +0.134 A ATOM 47 C LIG 1 10.551 1.436 -1.215 0.00 0.00 +0.091 A ATOM 48 C LIG 1 10.907 0.443 -0.195 0.00 0.00 +0.258 C ATOM 49 N LIG 1 11.772 -0.440 -0.788 0.00 0.00 -0.222 N ATOM 50 C LIG 1 11.907 -0.184 -2.125 0.00 0.00 +0.255 C ATOM 51 O LIG 1 12.525 -0.811 -2.964 0.00 0.00 -0.270 OA ATOM 52 O LIG 1 10.459 0.402 0.934 0.00 0.00 -0.269 OA ATOM 53 C LIG 1 11.149 1.034 -2.397 0.00 0.00 +0.053 A ATOM 54 C LIG 1 10.983 1.727 -3.579 0.00 0.00 +0.014 A ATOM 55 C LIG 1 10.181 2.868 -3.536 0.00 0.00 +0.004 A ATOM 56 C LIG 1 9.571 3.284 -2.330 0.00 0.00 +0.046 A BRANCH 49 57 ATOM 57 C LIG 1 12.246 -1.670 -0.173 0.00 0.00 +0.171 C ATOM 58 C LIG 1 11.095 -2.681 -0.111 0.00 0.00 +0.240 C ATOM 59 O LIG 1 10.102 -2.633 -0.837 0.00 0.00 -0.273 OA ATOM 60 N LIG 1 11.256 -3.716 0.784 0.00 0.00 -0.255 N ATOM 61 H LIG 1 10.493 -4.377 0.831 0.00 0.00 +0.158 HD ATOM 62 C LIG 1 12.197 -3.822 1.778 0.00 0.00 +0.219 C ATOM 63 O LIG 1 12.134 -4.712 2.624 0.00 0.00 -0.275 OA ATOM 64 C LIG 1 13.331 -2.822 1.743 0.00 0.00 +0.098 C ATOM 65 C LIG 1 12.858 -1.479 1.211 0.00 0.00 +0.041 C ENDBRANCH 49 57 ENDBRANCH 45 46 ENDBRANCH 44 45 ENDBRANCH 42 44 ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 2 34 TORSDOF 17