REMARK Name = BDB004307 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.562 -1.823 -0.620 0.00 0.00 +0.003 C ATOM 2 C LIG 1 0.002 -0.952 0.520 0.00 0.00 +0.005 C ATOM 3 C LIG 1 -0.936 0.151 0.022 0.00 0.00 +0.010 C ATOM 4 C LIG 1 -2.067 -0.448 -0.826 0.00 0.00 +0.002 C ATOM 5 C LIG 1 -3.238 -1.062 -0.014 0.00 0.00 +0.113 C ATOM 6 N LIG 1 -3.904 0.202 -0.151 0.00 0.00 -0.329 N ATOM 7 C LIG 1 -3.123 0.584 -1.289 0.00 0.00 +0.113 C ATOM 8 C LIG 1 -1.530 -1.292 -1.984 0.00 0.00 +0.010 C ATOM 9 C LIG 1 -0.600 -2.382 -1.461 0.00 0.00 +0.005 C ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -5.264 0.485 0.087 0.00 0.00 +0.030 A ATOM 11 C LIG 1 -5.901 1.550 -0.555 0.00 0.00 +0.023 A ATOM 12 C LIG 1 -7.248 1.842 -0.312 0.00 0.00 +0.006 A ATOM 13 C LIG 1 -7.999 1.080 0.595 0.00 0.00 -0.039 A ATOM 14 C LIG 1 -7.356 0.021 1.251 0.00 0.00 +0.006 A ATOM 15 C LIG 1 -6.009 -0.269 0.999 0.00 0.00 +0.023 A BRANCH 13 16 ATOM 16 C LIG 1 -9.467 1.432 0.833 0.00 0.00 +0.063 C ATOM 17 C LIG 1 -10.489 0.601 0.017 0.00 0.00 +0.068 C ATOM 18 C LIG 1 -10.701 -0.752 0.703 0.00 0.00 +0.238 C ATOM 19 O LIG 1 -11.214 -0.630 2.035 0.00 0.00 -0.491 OA ATOM 20 C LIG 1 -10.684 0.375 2.799 0.00 0.00 +0.128 A ATOM 21 C LIG 1 -11.046 0.360 4.148 0.00 0.00 +0.091 A ATOM 22 C LIG 1 -10.569 1.351 5.000 0.00 0.00 +0.120 A ATOM 23 C LIG 1 -9.734 2.354 4.528 0.00 0.00 +0.046 A ATOM 24 C LIG 1 -9.377 2.376 3.181 0.00 0.00 +0.011 A ATOM 25 C LIG 1 -9.855 1.389 2.301 0.00 0.00 +0.003 A BRANCH 17 26 ATOM 26 C LIG 1 -10.194 0.538 -1.475 0.00 0.00 -0.040 A ATOM 27 C LIG 1 -9.433 -0.489 -2.054 0.00 0.00 +0.004 A ATOM 28 C LIG 1 -9.162 -0.486 -3.424 0.00 0.00 +0.000 A ATOM 29 C LIG 1 -9.644 0.541 -4.234 0.00 0.00 +0.000 A ATOM 30 C LIG 1 -10.396 1.571 -3.675 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -10.668 1.570 -2.305 0.00 0.00 +0.004 A ENDBRANCH 17 26 BRANCH 22 32 ATOM 32 O LIG 1 -10.906 1.375 6.322 0.00 0.00 -0.507 OA ATOM 33 H LIG 1 -11.432 0.584 6.521 0.00 0.00 +0.292 HD ENDBRANCH 22 32 ENDBRANCH 13 16 ENDBRANCH 6 10 BRANCH 1 34 ATOM 34 C LIG 1 1.587 -1.070 -1.500 0.00 0.00 +0.088 C BRANCH 34 45 ATOM 35 N LIG 1 11.400 0.375 0.928 0.00 0.00 -0.281 N ATOM 36 C LIG 1 10.695 0.288 2.120 0.00 0.00 +0.248 C ATOM 37 O LIG 1 11.139 0.210 3.251 0.00 0.00 -0.270 OA ATOM 38 C LIG 1 9.271 0.260 1.768 0.00 0.00 +0.045 A ATOM 39 C LIG 1 8.166 0.135 2.602 0.00 0.00 +0.014 A ATOM 40 C LIG 1 6.900 0.076 2.010 0.00 0.00 +0.008 A ATOM 41 C LIG 1 6.801 0.148 0.617 0.00 0.00 +0.004 A ATOM 42 C LIG 1 5.597 0.004 -0.263 0.00 0.00 +0.036 C ATOM 43 C LIG 1 4.398 0.870 0.141 0.00 0.00 +0.030 C ATOM 44 C LIG 1 3.193 0.614 -0.769 0.00 0.00 +0.085 C ATOM 45 N LIG 1 2.817 -0.803 -0.735 0.00 0.00 -0.302 NA ATOM 46 C LIG 1 3.911 -1.675 -1.177 0.00 0.00 +0.085 C ATOM 47 C LIG 1 5.171 -1.474 -0.334 0.00 0.00 +0.030 C ATOM 48 C LIG 1 6.239 0.498 -1.585 0.00 0.00 +0.240 C ATOM 49 O LIG 1 7.673 0.293 -1.524 0.00 0.00 -0.490 OA ATOM 50 C LIG 1 7.933 0.281 -0.185 0.00 0.00 +0.130 A ATOM 51 C LIG 1 9.176 0.338 0.379 0.00 0.00 +0.024 A ATOM 52 C LIG 1 10.520 0.464 -0.237 0.00 0.00 +0.148 C BRANCH 35 59 ATOM 53 O LIG 1 14.021 -2.120 -2.185 0.00 0.00 -0.275 OA ATOM 54 C LIG 1 13.801 -1.389 -1.225 0.00 0.00 +0.219 C ATOM 55 N LIG 1 13.938 -0.027 -1.320 0.00 0.00 -0.255 N ATOM 56 H LIG 1 14.221 0.316 -2.228 0.00 0.00 +0.158 HD ATOM 57 C LIG 1 13.412 0.919 -0.470 0.00 0.00 +0.240 C ATOM 58 O LIG 1 13.292 2.086 -0.843 0.00 0.00 -0.273 OA ATOM 59 C LIG 1 12.860 0.410 0.869 0.00 0.00 +0.163 C ATOM 60 C LIG 1 13.487 -0.946 1.214 0.00 0.00 +0.041 C ATOM 61 C LIG 1 13.275 -1.935 0.082 0.00 0.00 +0.098 C ENDBRANCH 35 59 ENDBRANCH 34 45 ENDBRANCH 1 34 TORSDOF 7