REMARK Name = BDB044297 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.284 0.384 0.090 0.00 0.00 -0.314 N ATOM 2 H LIG 1 0.883 1.136 -0.456 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 2.534 0.591 0.637 0.00 0.00 +0.234 C ATOM 4 O LIG 1 2.951 -0.057 1.597 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 3.327 1.770 0.026 0.00 0.00 +0.165 C BRANCH 5 6 ATOM 6 N LIG 1 4.598 1.906 0.756 0.00 0.00 -0.301 N ATOM 7 H LIG 1 4.470 2.043 1.750 0.00 0.00 +0.150 HD ATOM 8 C LIG 1 5.779 1.290 0.398 0.00 0.00 +0.243 C ATOM 9 O LIG 1 5.886 0.607 -0.620 0.00 0.00 -0.273 OA BRANCH 8 10 ATOM 10 C LIG 1 6.970 1.529 1.360 0.00 0.00 +0.208 C BRANCH 10 11 ATOM 11 C LIG 1 7.028 2.977 1.878 0.00 0.00 +0.076 C BRANCH 11 12 ATOM 12 C LIG 1 8.047 3.148 2.985 0.00 0.00 -0.044 A ATOM 13 C LIG 1 7.766 2.707 4.285 0.00 0.00 +0.004 A ATOM 14 C LIG 1 8.712 2.858 5.300 0.00 0.00 +0.000 A ATOM 15 C LIG 1 9.945 3.448 5.026 0.00 0.00 +0.000 A ATOM 16 C LIG 1 10.234 3.888 3.736 0.00 0.00 +0.000 A ATOM 17 C LIG 1 9.289 3.739 2.719 0.00 0.00 +0.004 A ENDBRANCH 11 12 ENDBRANCH 10 11 BRANCH 10 18 ATOM 18 O LIG 1 8.186 1.301 0.630 0.00 0.00 -0.365 OA BRANCH 18 19 ATOM 19 C LIG 1 8.841 0.085 0.988 0.00 0.00 +0.183 C BRANCH 19 20 ATOM 20 C LIG 1 10.093 -0.149 0.111 0.00 0.00 +0.105 C ATOM 21 N LIG 1 9.753 -0.570 -1.249 0.00 0.00 -0.262 N ATOM 22 C LIG 1 9.318 -1.817 -1.617 0.00 0.00 +0.404 C ATOM 23 O LIG 1 9.062 -2.130 -2.773 0.00 0.00 -0.226 OA ATOM 24 C LIG 1 10.034 0.455 -2.232 0.00 0.00 +0.111 C ATOM 25 C LIG 1 10.407 1.689 -1.426 0.00 0.00 +0.021 C ATOM 26 C LIG 1 10.938 1.111 -0.117 0.00 0.00 +0.026 C BRANCH 22 27 ATOM 27 O LIG 1 9.255 -2.657 -0.551 0.00 0.00 -0.445 OA BRANCH 27 28 ATOM 28 C LIG 1 8.914 -4.056 -0.716 0.00 0.00 +0.107 C ATOM 29 C LIG 1 7.467 -4.222 -1.194 0.00 0.00 +0.055 C ATOM 30 C LIG 1 9.910 -4.777 -1.632 0.00 0.00 +0.055 C ATOM 31 C LIG 1 9.036 -4.650 0.696 0.00 0.00 +0.055 C ENDBRANCH 27 28 ENDBRANCH 22 27 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 10 18 ENDBRANCH 8 10 ENDBRANCH 5 6 BRANCH 5 32 ATOM 32 C LIG 1 3.400 1.702 -1.511 0.00 0.00 +0.086 C BRANCH 32 33 ATOM 33 C LIG 1 4.174 2.823 -2.121 0.00 0.00 +0.038 A ATOM 34 N LIG 1 5.484 2.680 -2.505 0.00 0.00 -0.348 N ATOM 35 H LIG 1 6.047 1.845 -2.373 0.00 0.00 +0.166 HD ATOM 36 C LIG 1 5.900 3.883 -2.999 0.00 0.00 +0.196 A ATOM 37 N LIG 1 4.936 4.777 -2.973 0.00 0.00 -0.244 NA ATOM 38 C LIG 1 3.856 4.128 -2.433 0.00 0.00 +0.133 A ENDBRANCH 32 33 ENDBRANCH 5 32 ENDBRANCH 3 5 BRANCH 1 39 ATOM 39 C LIG 1 0.357 -0.559 0.689 0.00 0.00 +0.107 C BRANCH 39 40 ATOM 40 C LIG 1 -0.820 -0.863 -0.250 0.00 0.00 +0.005 C ATOM 41 C LIG 1 -0.341 -1.688 -1.452 0.00 0.00 +0.009 C BRANCH 40 42 ATOM 42 C LIG 1 -1.972 -1.605 0.461 0.00 0.00 +0.025 C BRANCH 42 43 ATOM 43 C LIG 1 -2.614 -0.884 1.667 0.00 0.00 +0.080 C BRANCH 43 44 ATOM 44 N LIG 1 -3.756 -1.698 2.107 0.00 0.00 -0.325 NA ATOM 45 H LIG 1 -4.285 -1.185 2.818 0.00 0.00 +0.119 HD ATOM 46 H LIG 1 -3.416 -2.541 2.571 0.00 0.00 +0.119 HD ENDBRANCH 43 44 BRANCH 43 47 ATOM 47 C LIG 1 -3.023 0.593 1.398 0.00 0.00 +0.140 C BRANCH 47 48 ATOM 48 O LIG 1 -3.323 1.247 2.639 0.00 0.00 -0.390 OA ATOM 49 H LIG 1 -4.258 1.034 2.857 0.00 0.00 +0.210 HD ENDBRANCH 47 48 BRANCH 47 50 ATOM 50 C LIG 1 -4.129 0.799 0.357 0.00 0.00 +0.128 C BRANCH 50 53 ATOM 51 N LIG 1 -6.446 0.342 -0.145 0.00 0.00 -0.304 N ATOM 52 H LIG 1 -6.121 0.109 -1.079 0.00 0.00 +0.149 HD ATOM 53 C LIG 1 -5.528 0.508 0.863 0.00 0.00 +0.216 C ATOM 54 O LIG 1 -5.824 0.528 2.057 0.00 0.00 -0.276 OA BRANCH 51 55 ATOM 55 C LIG 1 -7.862 0.089 0.112 0.00 0.00 +0.162 C BRANCH 55 56 ATOM 56 C LIG 1 -8.315 -1.040 -0.842 0.00 0.00 +0.234 C ATOM 57 N LIG 1 -9.545 -1.584 -0.544 0.00 0.00 -0.301 N ATOM 58 H LIG 1 -10.164 -1.023 0.031 0.00 0.00 +0.150 HD ATOM 59 O LIG 1 -7.636 -1.404 -1.800 0.00 0.00 -0.274 OA BRANCH 57 60 ATOM 60 C LIG 1 -10.221 -2.462 -1.505 0.00 0.00 +0.186 C BRANCH 60 61 ATOM 61 C LIG 1 -10.938 -1.606 -2.559 0.00 0.00 +0.328 C ATOM 62 O LIG 1 -11.142 -0.401 -2.462 0.00 0.00 -0.249 OA BRANCH 61 63 ATOM 63 O LIG 1 -11.328 -2.378 -3.613 0.00 0.00 -0.467 OA ATOM 64 C LIG 1 -11.983 -1.653 -4.654 0.00 0.00 +0.280 C ENDBRANCH 61 63 ENDBRANCH 60 61 BRANCH 60 65 ATOM 65 C LIG 1 -11.194 -3.433 -0.815 0.00 0.00 +0.069 C BRANCH 65 66 ATOM 66 C LIG 1 -12.206 -2.769 0.095 0.00 0.00 -0.045 A ATOM 67 C LIG 1 -11.937 -2.621 1.464 0.00 0.00 +0.004 A ATOM 68 C LIG 1 -12.845 -1.970 2.299 0.00 0.00 +0.000 A ATOM 69 C LIG 1 -14.030 -1.462 1.776 0.00 0.00 +0.000 A ATOM 70 C LIG 1 -14.313 -1.611 0.420 0.00 0.00 +0.000 A ATOM 71 C LIG 1 -13.408 -2.265 -0.418 0.00 0.00 +0.004 A ENDBRANCH 65 66 ENDBRANCH 60 65 ENDBRANCH 57 60 ENDBRANCH 55 56 BRANCH 55 72 ATOM 72 C LIG 1 -8.723 1.369 -0.066 0.00 0.00 +0.015 C ATOM 73 C LIG 1 -8.454 2.361 1.071 0.00 0.00 +0.010 C BRANCH 72 75 ATOM 74 C LIG 1 -9.492 3.156 -1.740 0.00 0.00 +0.004 C ATOM 75 C LIG 1 -8.515 2.023 -1.452 0.00 0.00 +0.002 C ENDBRANCH 72 75 ENDBRANCH 55 72 ENDBRANCH 51 55 ENDBRANCH 50 53 ENDBRANCH 47 50 ENDBRANCH 43 47 ENDBRANCH 42 43 ENDBRANCH 40 42 ENDBRANCH 39 40 ENDBRANCH 1 39 TORSDOF 30