REMARK Name = BDB044516 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.324 1.042 1.213 0.00 0.00 -0.308 N ATOM 2 H LIG 1 0.070 1.529 2.065 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 -0.618 0.276 0.564 0.00 0.00 +0.234 C ATOM 4 O LIG 1 -0.374 -0.342 -0.473 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -1.993 0.207 1.257 0.00 0.00 +0.163 C BRANCH 5 6 ATOM 6 N LIG 1 -2.938 -0.255 0.242 0.00 0.00 -0.302 N ATOM 7 H LIG 1 -2.701 -1.133 -0.207 0.00 0.00 +0.150 HD ATOM 8 C LIG 1 -3.666 0.646 -0.504 0.00 0.00 +0.234 C ATOM 9 O LIG 1 -3.724 1.847 -0.246 0.00 0.00 -0.274 OA BRANCH 8 10 ATOM 10 C LIG 1 -4.368 0.029 -1.725 0.00 0.00 +0.166 C BRANCH 10 11 ATOM 11 N LIG 1 -5.686 0.637 -1.816 0.00 0.00 -0.269 N ATOM 12 H LIG 1 -5.736 1.641 -1.941 0.00 0.00 +0.153 HD ATOM 13 C LIG 1 -6.710 0.150 -1.059 0.00 0.00 +0.401 C ATOM 14 O LIG 1 -6.700 -0.923 -0.478 0.00 0.00 -0.226 OA BRANCH 13 15 ATOM 15 O LIG 1 -7.704 1.065 -1.038 0.00 0.00 -0.444 OA BRANCH 15 16 ATOM 16 C LIG 1 -8.893 0.837 -0.253 0.00 0.00 +0.116 C ATOM 17 C LIG 1 -9.689 -0.400 -0.723 0.00 0.00 +0.051 C ATOM 18 C LIG 1 -10.995 -0.528 0.080 0.00 0.00 -0.007 C ATOM 19 C LIG 1 -11.855 0.725 -0.152 0.00 0.00 +0.007 C ATOM 20 C LIG 1 -11.093 1.978 0.310 0.00 0.00 -0.007 C ATOM 21 C LIG 1 -10.769 1.853 1.808 0.00 0.00 +0.007 C ATOM 22 C LIG 1 -9.900 0.609 2.055 0.00 0.00 -0.007 C ATOM 23 C LIG 1 -10.659 -0.643 1.579 0.00 0.00 +0.007 C ATOM 24 C LIG 1 -9.780 2.087 -0.479 0.00 0.00 +0.051 C ATOM 25 C LIG 1 -8.590 0.740 1.259 0.00 0.00 +0.051 C ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 10 11 BRANCH 10 26 ATOM 26 C LIG 1 -3.498 0.311 -2.958 0.00 0.00 +0.067 C BRANCH 26 27 ATOM 27 C LIG 1 -3.781 -0.637 -4.099 0.00 0.00 -0.045 A ATOM 28 C LIG 1 -2.959 -1.753 -4.309 0.00 0.00 +0.004 A ATOM 29 C LIG 1 -3.223 -2.641 -5.354 0.00 0.00 +0.000 A ATOM 30 C LIG 1 -4.310 -2.420 -6.198 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -5.134 -1.312 -5.998 0.00 0.00 +0.000 A ATOM 32 C LIG 1 -4.872 -0.426 -4.952 0.00 0.00 +0.004 A ENDBRANCH 26 27 ENDBRANCH 10 26 ENDBRANCH 8 10 ENDBRANCH 5 6 BRANCH 5 33 ATOM 33 C LIG 1 -1.925 -0.751 2.455 0.00 0.00 +0.067 C BRANCH 33 34 ATOM 34 C LIG 1 -3.091 -0.575 3.401 0.00 0.00 -0.045 A ATOM 35 C LIG 1 -4.354 -1.093 3.083 0.00 0.00 +0.004 A ATOM 36 C LIG 1 -5.439 -0.898 3.939 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -5.272 -0.184 5.124 0.00 0.00 +0.000 A ATOM 38 C LIG 1 -4.021 0.331 5.455 0.00 0.00 +0.000 A ATOM 39 C LIG 1 -2.935 0.139 4.598 0.00 0.00 +0.004 A ENDBRANCH 33 34 ENDBRANCH 5 33 ENDBRANCH 3 5 BRANCH 1 40 ATOM 40 C LIG 1 1.675 1.271 0.677 0.00 0.00 +0.102 C BRANCH 40 41 ATOM 41 C LIG 1 2.671 0.218 1.241 0.00 0.00 +0.143 C BRANCH 41 42 ATOM 42 O LIG 1 2.571 0.206 2.675 0.00 0.00 -0.389 OA ATOM 43 H LIG 1 1.740 -0.246 2.905 0.00 0.00 +0.210 HD ENDBRANCH 41 42 BRANCH 41 44 ATOM 44 C LIG 1 2.422 -1.188 0.684 0.00 0.00 +0.129 C BRANCH 44 47 ATOM 45 N LIG 1 4.402 -1.758 -0.590 0.00 0.00 -0.304 N ATOM 46 H LIG 1 4.183 -0.910 -1.101 0.00 0.00 +0.149 HD ATOM 47 C LIG 1 3.718 -1.963 0.590 0.00 0.00 +0.216 C ATOM 48 O LIG 1 4.111 -2.706 1.482 0.00 0.00 -0.276 OA BRANCH 45 49 ATOM 49 C LIG 1 5.772 -2.229 -0.743 0.00 0.00 +0.156 C ATOM 50 C LIG 1 6.019 -2.684 -2.176 0.00 0.00 +0.038 C BRANCH 49 53 ATOM 51 N LIG 1 8.036 -1.440 -0.194 0.00 0.00 -0.308 N ATOM 52 H LIG 1 8.268 -2.425 -0.197 0.00 0.00 +0.149 HD ATOM 53 C LIG 1 6.722 -1.067 -0.389 0.00 0.00 +0.233 C ATOM 54 O LIG 1 6.346 0.104 -0.344 0.00 0.00 -0.274 OA BRANCH 51 55 ATOM 55 C LIG 1 9.076 -0.470 0.138 0.00 0.00 +0.102 C BRANCH 55 56 ATOM 56 C LIG 1 9.408 0.452 -1.074 0.00 0.00 +0.145 C BRANCH 56 57 ATOM 57 O LIG 1 10.315 1.481 -0.659 0.00 0.00 -0.389 OA ATOM 58 H LIG 1 9.825 2.076 -0.062 0.00 0.00 +0.210 HD ENDBRANCH 56 57 BRANCH 56 59 ATOM 59 C LIG 1 10.037 -0.302 -2.247 0.00 0.00 +0.153 C BRANCH 59 60 ATOM 60 C LIG 1 9.520 0.241 -3.552 0.00 0.00 +0.309 C ATOM 61 O LIG 1 10.171 0.922 -4.332 0.00 0.00 -0.251 OA BRANCH 60 63 ATOM 62 C LIG 1 7.658 0.316 -4.969 0.00 0.00 +0.280 C ATOM 63 O LIG 1 8.230 -0.161 -3.751 0.00 0.00 -0.468 OA ENDBRANCH 60 63 ENDBRANCH 59 60 ENDBRANCH 56 59 ENDBRANCH 55 56 BRANCH 55 64 ATOM 64 C LIG 1 10.333 -1.170 0.703 0.00 0.00 +0.028 C BRANCH 64 65 ATOM 65 C LIG 1 10.098 -2.025 1.969 0.00 0.00 -0.015 C ATOM 66 C LIG 1 11.411 -2.691 2.391 0.00 0.00 +0.007 C ATOM 67 C LIG 1 9.538 -1.210 3.134 0.00 0.00 +0.007 C ENDBRANCH 64 65 ENDBRANCH 55 64 ENDBRANCH 51 55 ENDBRANCH 49 53 ENDBRANCH 45 49 ENDBRANCH 44 47 ENDBRANCH 41 44 ENDBRANCH 40 41 BRANCH 40 68 ATOM 68 C LIG 1 2.105 2.719 1.019 0.00 0.00 +0.028 C BRANCH 68 69 ATOM 69 C LIG 1 2.879 3.438 -0.108 0.00 0.00 -0.015 C ATOM 70 C LIG 1 4.190 2.751 -0.482 0.00 0.00 +0.007 C ATOM 71 C LIG 1 3.158 4.887 0.304 0.00 0.00 +0.007 C ENDBRANCH 68 69 ENDBRANCH 40 68 ENDBRANCH 1 40 TORSDOF 27