REMARK Name = BDB004238 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.260 -0.488 0.896 0.00 0.00 -0.294 NA ATOM 2 C LIG 1 1.296 -1.484 0.403 0.00 0.00 +0.085 C ATOM 3 C LIG 1 -0.154 -1.129 0.732 0.00 0.00 +0.022 C ATOM 4 C LIG 1 -0.594 0.205 0.056 0.00 0.00 -0.024 C ATOM 5 C LIG 1 -1.575 0.951 1.000 0.00 0.00 +0.026 C ATOM 6 C LIG 1 -3.005 0.425 0.877 0.00 0.00 +0.105 C ATOM 7 N LIG 1 -3.500 0.606 -0.492 0.00 0.00 -0.330 N ATOM 8 C LIG 1 -2.516 0.797 -1.559 0.00 0.00 +0.105 C ATOM 9 C LIG 1 -1.298 -0.095 -1.301 0.00 0.00 +0.026 C ATOM 10 C LIG 1 0.660 1.093 -0.192 0.00 0.00 +0.022 C ATOM 11 C LIG 1 1.718 0.887 0.896 0.00 0.00 +0.085 C ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 -4.861 0.779 -0.711 0.00 0.00 +0.030 A ATOM 13 C LIG 1 -5.817 0.256 0.173 0.00 0.00 +0.023 A ATOM 14 C LIG 1 -7.193 0.428 -0.025 0.00 0.00 +0.006 A ATOM 15 C LIG 1 -7.676 1.137 -1.130 0.00 0.00 -0.039 A ATOM 16 C LIG 1 -6.739 1.650 -2.033 0.00 0.00 +0.006 A ATOM 17 C LIG 1 -5.362 1.473 -1.823 0.00 0.00 +0.023 A BRANCH 15 18 ATOM 18 C LIG 1 -9.169 1.336 -1.374 0.00 0.00 +0.063 C ATOM 19 C LIG 1 -9.834 0.142 -2.112 0.00 0.00 +0.068 C ATOM 20 C LIG 1 -11.345 0.402 -2.184 0.00 0.00 +0.238 C ATOM 21 O LIG 1 -11.979 0.591 -0.917 0.00 0.00 -0.491 OA ATOM 22 C LIG 1 -11.330 1.427 -0.050 0.00 0.00 +0.128 A ATOM 23 C LIG 1 -12.093 1.859 1.039 0.00 0.00 +0.091 A ATOM 24 C LIG 1 -11.533 2.722 1.973 0.00 0.00 +0.120 A ATOM 25 C LIG 1 -10.226 3.166 1.830 0.00 0.00 +0.046 A ATOM 26 C LIG 1 -9.461 2.723 0.750 0.00 0.00 +0.011 A ATOM 27 C LIG 1 -9.991 1.815 -0.187 0.00 0.00 +0.003 A BRANCH 19 28 ATOM 28 C LIG 1 -9.486 -1.262 -1.618 0.00 0.00 -0.040 A ATOM 29 C LIG 1 -8.542 -2.018 -2.337 0.00 0.00 +0.004 A ATOM 30 C LIG 1 -8.175 -3.300 -1.920 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -8.742 -3.849 -0.775 0.00 0.00 +0.000 A ATOM 32 C LIG 1 -9.675 -3.116 -0.047 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -10.043 -1.833 -0.464 0.00 0.00 +0.004 A ENDBRANCH 19 28 BRANCH 24 34 ATOM 34 O LIG 1 -12.245 3.163 3.050 0.00 0.00 -0.507 OA ATOM 35 H LIG 1 -13.089 2.686 3.075 0.00 0.00 +0.292 HD ENDBRANCH 24 34 ENDBRANCH 15 18 ENDBRANCH 7 12 BRANCH 1 36 ATOM 36 C LIG 1 2.757 -0.851 2.243 0.00 0.00 +0.180 C BRANCH 36 46 ATOM 37 N LIG 1 11.413 -0.876 -0.177 0.00 0.00 -0.282 N ATOM 38 C LIG 1 11.010 0.088 0.735 0.00 0.00 +0.248 C ATOM 39 O LIG 1 11.687 0.927 1.296 0.00 0.00 -0.270 OA ATOM 40 C LIG 1 9.562 -0.072 0.914 0.00 0.00 +0.042 A ATOM 41 C LIG 1 9.123 -1.072 0.033 0.00 0.00 -0.018 A ATOM 42 C LIG 1 7.788 -1.438 -0.022 0.00 0.00 +0.011 A ATOM 43 C LIG 1 6.930 -0.774 0.847 0.00 0.00 -0.025 A ATOM 44 C LIG 1 5.453 -0.964 1.018 0.00 0.00 +0.143 C ATOM 45 N LIG 1 5.123 -0.076 2.131 0.00 0.00 -0.292 N ATOM 46 C LIG 1 3.884 0.083 2.708 0.00 0.00 +0.230 C ATOM 47 O LIG 1 3.679 0.930 3.580 0.00 0.00 -0.274 OA ATOM 48 C LIG 1 6.247 0.755 2.546 0.00 0.00 +0.143 C ATOM 49 C LIG 1 7.388 0.228 1.734 0.00 0.00 -0.025 A ATOM 50 C LIG 1 8.720 0.605 1.778 0.00 0.00 +0.019 A ATOM 51 C LIG 1 10.281 -1.585 -0.759 0.00 0.00 +0.144 C BRANCH 37 58 ATOM 52 O LIG 1 16.418 0.482 -2.035 0.00 0.00 -0.275 OA ATOM 53 C LIG 1 15.331 0.111 -1.601 0.00 0.00 +0.219 C ATOM 54 N LIG 1 14.158 0.593 -2.128 0.00 0.00 -0.255 N ATOM 55 H LIG 1 14.256 1.280 -2.864 0.00 0.00 +0.158 HD ATOM 56 C LIG 1 12.880 0.153 -1.879 0.00 0.00 +0.240 C ATOM 57 O LIG 1 11.942 0.533 -2.579 0.00 0.00 -0.273 OA ATOM 58 C LIG 1 12.735 -0.927 -0.795 0.00 0.00 +0.163 C ATOM 59 C LIG 1 13.890 -0.850 0.205 0.00 0.00 +0.041 C ATOM 60 C LIG 1 15.211 -0.957 -0.540 0.00 0.00 +0.098 C ENDBRANCH 37 58 ENDBRANCH 36 46 ENDBRANCH 1 36 TORSDOF 7