REMARK Name = BDB043835 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.151 1.566 -0.643 0.00 0.00 +0.179 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 1.439 0.950 -0.121 0.00 0.00 -0.270 N ATOM 3 C LIG 1 2.559 1.807 -0.146 0.00 0.00 +0.216 A ATOM 4 C LIG 1 3.567 1.700 -1.044 0.00 0.00 +0.084 A ATOM 5 N LIG 1 3.617 0.610 -1.880 0.00 0.00 -0.320 N ATOM 6 H LIG 1 3.957 0.704 -2.828 0.00 0.00 +0.169 HD ATOM 7 C LIG 1 3.448 -0.690 -1.484 0.00 0.00 +0.270 A ATOM 8 O LIG 1 3.241 -1.626 -2.245 0.00 0.00 -0.266 OA ATOM 9 C LIG 1 4.044 -1.226 -0.098 0.00 0.00 +0.096 A ATOM 10 C LIG 1 3.377 -1.240 1.069 0.00 0.00 +0.033 A ATOM 11 C LIG 1 2.213 -0.746 1.511 0.00 0.00 +0.067 A ATOM 12 C LIG 1 1.321 0.130 1.012 0.00 0.00 +0.196 A BRANCH 3 13 ATOM 13 O LIG 1 2.488 2.885 0.716 0.00 0.00 -0.492 OA ATOM 14 H LIG 1 3.393 3.044 1.031 0.00 0.00 +0.294 HD ENDBRANCH 3 13 BRANCH 12 15 ATOM 15 O LIG 1 0.173 0.373 1.767 0.00 0.00 -0.493 OA ATOM 16 H LIG 1 0.204 -0.163 2.574 0.00 0.00 +0.294 HD ENDBRANCH 12 15 BRANCH 9 17 ATOM 17 N LIG 1 5.342 -1.736 -0.248 0.00 0.00 -0.292 N ATOM 18 H LIG 1 5.529 -2.028 -1.203 0.00 0.00 +0.151 HD BRANCH 17 19 ATOM 19 C LIG 1 6.207 -2.395 0.661 0.00 0.00 +0.345 C BRANCH 19 20 ATOM 20 O LIG 1 5.969 -3.776 0.543 0.00 0.00 -0.352 OA ATOM 21 H LIG 1 5.262 -3.959 1.182 0.00 0.00 +0.214 HD ENDBRANCH 19 20 BRANCH 19 22 ATOM 22 O LIG 1 7.533 -2.079 0.290 0.00 0.00 -0.331 OA BRANCH 22 23 ATOM 23 C LIG 1 8.489 -2.739 1.108 0.00 0.00 +0.200 C BRANCH 23 24 ATOM 24 C LIG 1 9.769 -1.944 1.064 0.00 0.00 -0.022 A ATOM 25 C LIG 1 10.100 -1.060 2.100 0.00 0.00 +0.006 A ATOM 26 C LIG 1 11.274 -0.307 2.040 0.00 0.00 +0.000 A ATOM 27 C LIG 1 12.126 -0.430 0.943 0.00 0.00 +0.000 A ATOM 28 C LIG 1 11.803 -1.298 -0.099 0.00 0.00 +0.000 A ATOM 29 C LIG 1 10.629 -2.051 -0.040 0.00 0.00 +0.006 A ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 19 22 ENDBRANCH 17 19 ENDBRANCH 9 17 BRANCH 4 30 ATOM 30 C LIG 1 4.557 2.811 -1.326 0.00 0.00 +0.093 C BRANCH 30 31 ATOM 31 C LIG 1 5.739 2.829 -0.384 0.00 0.00 -0.041 A ATOM 32 C LIG 1 5.985 3.951 0.422 0.00 0.00 +0.004 A ATOM 33 C LIG 1 7.087 3.986 1.279 0.00 0.00 +0.000 A ATOM 34 C LIG 1 7.956 2.897 1.339 0.00 0.00 +0.000 A ATOM 35 C LIG 1 7.729 1.780 0.538 0.00 0.00 +0.000 A ATOM 36 C LIG 1 6.628 1.744 -0.319 0.00 0.00 +0.004 A ENDBRANCH 30 31 ENDBRANCH 4 30 ENDBRANCH 1 2 BRANCH 1 39 ATOM 37 N LIG 1 -2.130 0.829 -0.071 0.00 0.00 -0.302 N ATOM 38 H LIG 1 -2.087 1.569 0.626 0.00 0.00 +0.150 HD ATOM 39 C LIG 1 -0.991 0.521 -0.788 0.00 0.00 +0.237 C ATOM 40 O LIG 1 -0.925 -0.480 -1.499 0.00 0.00 -0.274 OA BRANCH 37 41 ATOM 41 C LIG 1 -3.325 -0.024 -0.034 0.00 0.00 +0.163 C BRANCH 41 44 ATOM 42 N LIG 1 -5.635 0.246 0.855 0.00 0.00 -0.302 N ATOM 43 H LIG 1 -5.798 -0.724 0.595 0.00 0.00 +0.150 HD ATOM 44 C LIG 1 -4.390 0.811 0.709 0.00 0.00 +0.234 C ATOM 45 O LIG 1 -4.145 1.947 1.128 0.00 0.00 -0.274 OA BRANCH 42 46 ATOM 46 C LIG 1 -6.725 0.965 1.507 0.00 0.00 +0.159 C BRANCH 46 49 ATOM 47 N LIG 1 -8.533 0.644 3.144 0.00 0.00 -0.314 N ATOM 48 H LIG 1 -8.507 1.649 3.229 0.00 0.00 +0.149 HD ATOM 49 C LIG 1 -7.608 0.011 2.333 0.00 0.00 +0.233 C ATOM 50 O LIG 1 -7.487 -1.210 2.287 0.00 0.00 -0.274 OA BRANCH 47 52 ATOM 51 C LIG 1 -8.639 -0.421 5.356 0.00 0.00 +0.024 C ATOM 52 C LIG 1 -9.373 -0.098 4.063 0.00 0.00 +0.101 C ENDBRANCH 47 52 ENDBRANCH 46 49 BRANCH 46 53 ATOM 53 C LIG 1 -7.525 1.836 0.519 0.00 0.00 +0.034 C BRANCH 53 54 ATOM 54 C LIG 1 -8.509 1.108 -0.421 0.00 0.00 -0.015 C ATOM 55 C LIG 1 -9.292 2.146 -1.235 0.00 0.00 +0.007 C ATOM 56 C LIG 1 -7.829 0.124 -1.373 0.00 0.00 +0.007 C ENDBRANCH 53 54 ENDBRANCH 46 53 ENDBRANCH 42 46 ENDBRANCH 41 44 BRANCH 41 57 ATOM 57 C LIG 1 -3.070 -1.378 0.661 0.00 0.00 +0.069 C BRANCH 57 58 ATOM 58 C LIG 1 -3.606 -2.549 -0.121 0.00 0.00 -0.020 A ATOM 59 C LIG 1 -4.670 -3.437 0.234 0.00 0.00 +0.003 A ATOM 60 C LIG 1 -4.788 -4.383 -0.784 0.00 0.00 +0.047 A ATOM 61 C LIG 1 -5.736 -5.414 -0.761 0.00 0.00 +0.026 A ATOM 62 C LIG 1 -6.597 -5.478 0.338 0.00 0.00 +0.002 A ATOM 63 C LIG 1 -6.509 -4.551 1.369 0.00 0.00 +0.001 A ATOM 64 N LIG 1 -3.830 -4.087 -1.723 0.00 0.00 -0.360 N ATOM 65 H LIG 1 -3.671 -4.612 -2.571 0.00 0.00 +0.165 HD ATOM 66 C LIG 1 -5.545 -3.537 1.334 0.00 0.00 +0.010 A ATOM 67 C LIG 1 -3.107 -2.998 -1.330 0.00 0.00 +0.087 A ENDBRANCH 57 58 ENDBRANCH 41 57 ENDBRANCH 37 41 ENDBRANCH 1 39 BRANCH 1 68 ATOM 68 C LIG 1 0.301 2.337 -1.979 0.00 0.00 +0.035 C BRANCH 68 69 ATOM 69 C LIG 1 0.535 1.469 -3.223 0.00 0.00 +0.004 C BRANCH 69 70 ATOM 70 C LIG 1 1.131 2.242 -4.402 0.00 0.00 +0.015 C BRANCH 70 71 ATOM 71 C LIG 1 0.199 3.330 -4.938 0.00 0.00 +0.077 C BRANCH 71 72 ATOM 72 N LIG 1 0.777 3.971 -6.116 0.00 0.00 -0.330 NA ATOM 73 H LIG 1 0.919 3.275 -6.850 0.00 0.00 +0.118 HD ATOM 74 H LIG 1 1.704 4.338 -5.888 0.00 0.00 +0.118 HD ENDBRANCH 71 72 ENDBRANCH 70 71 ENDBRANCH 69 70 ENDBRANCH 68 69 ENDBRANCH 1 68 TORSDOF 26