REMARK Name = BDB038244 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.734 -2.679 0.725 0.00 0.00 -0.299 N ATOM 2 C LIG 1 -1.310 -2.428 -0.588 0.00 0.00 +0.110 C ATOM 3 C LIG 1 -0.719 -1.154 -1.188 0.00 0.00 +0.050 C ATOM 4 C LIG 1 0.774 -0.978 -0.855 0.00 0.00 +0.122 C ATOM 5 C LIG 1 1.408 -2.312 -0.458 0.00 0.00 +0.050 C ATOM 6 C LIG 1 0.713 -2.885 0.783 0.00 0.00 +0.110 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 -3.252 -1.096 2.740 0.00 0.00 +0.147 A ATOM 8 C LIG 1 -2.615 -0.976 3.967 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 -3.341 -0.243 5.343 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 -1.341 -1.478 4.035 0.00 0.00 +0.137 A ATOM 11 N LIG 1 -0.708 -2.049 2.990 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 -1.365 -2.117 1.823 0.00 0.00 +0.220 A ATOM 13 N LIG 1 -2.622 -1.662 1.688 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 -4.591 -0.646 2.612 0.00 0.00 -0.298 N ATOM 15 H LIG 1 -4.717 0.243 3.084 0.00 0.00 +0.154 HD BRANCH 14 23 ATOM 16 C LIG 1 -9.813 0.430 -0.356 0.00 0.00 +0.186 A ATOM 17 C LIG 1 -9.779 -0.747 -1.297 0.00 0.00 +0.294 A ATOM 18 O LIG 1 -10.733 -0.909 -2.062 0.00 0.00 -0.264 OA ATOM 19 N LIG 1 -8.681 -1.619 -1.243 0.00 0.00 -0.303 N ATOM 20 C LIG 1 -7.610 -1.401 -0.309 0.00 0.00 +0.053 A ATOM 21 C LIG 1 -7.674 -0.300 0.557 0.00 0.00 +0.004 A ATOM 22 C LIG 1 -6.654 -0.056 1.498 0.00 0.00 +0.033 A ATOM 23 C LIG 1 -5.537 -0.890 1.602 0.00 0.00 +0.033 A ATOM 24 C LIG 1 -5.484 -1.990 0.749 0.00 0.00 +0.025 A ATOM 25 C LIG 1 -6.495 -2.236 -0.193 0.00 0.00 +0.028 A ATOM 26 C LIG 1 -8.804 0.616 0.505 0.00 0.00 +0.061 A BRANCH 19 27 ATOM 27 C LIG 1 -8.708 -2.761 -2.183 0.00 0.00 +0.085 C ATOM 28 C LIG 1 -8.856 -4.123 -1.499 0.00 0.00 +0.030 C ATOM 29 C LIG 1 -7.612 -2.716 -3.252 0.00 0.00 +0.030 C ENDBRANCH 19 27 BRANCH 16 30 ATOM 30 O LIG 1 -10.919 1.254 -0.468 0.00 0.00 -0.477 OA BRANCH 30 31 ATOM 31 C LIG 1 -11.406 1.882 0.703 0.00 0.00 +0.324 C BRANCH 31 35 ATOM 32 C LIG 1 -11.149 5.235 2.475 0.00 0.00 +0.128 C ATOM 33 N LIG 1 -11.562 3.938 2.006 0.00 0.00 -0.316 N ATOM 34 H LIG 1 -12.302 3.457 2.498 0.00 0.00 +0.148 HD ATOM 35 C LIG 1 -10.850 3.276 1.021 0.00 0.00 +0.250 C ATOM 36 O LIG 1 -9.858 3.759 0.481 0.00 0.00 -0.272 OA ENDBRANCH 31 35 ENDBRANCH 30 31 ENDBRANCH 16 30 ENDBRANCH 14 23 ENDBRANCH 7 14 ENDBRANCH 1 12 BRANCH 4 37 ATOM 37 O LIG 1 1.392 -0.382 -1.998 0.00 0.00 -0.372 OA BRANCH 37 38 ATOM 38 C LIG 1 2.723 0.087 -1.783 0.00 0.00 +0.134 C ATOM 39 C LIG 1 3.788 -0.891 -2.304 0.00 0.00 +0.116 C ATOM 40 N LIG 1 4.471 -0.195 -3.402 0.00 0.00 -0.297 NA ATOM 41 C LIG 1 5.807 -0.705 -3.649 0.00 0.00 +0.105 C ATOM 42 C LIG 1 4.375 1.248 -3.131 0.00 0.00 +0.096 C ATOM 43 C LIG 1 2.939 1.350 -2.617 0.00 0.00 +0.055 C BRANCH 42 44 ATOM 44 C LIG 1 5.400 1.891 -2.161 0.00 0.00 +0.248 C BRANCH 44 45 ATOM 45 O LIG 1 5.255 1.382 -0.827 0.00 0.00 -0.490 OA BRANCH 45 46 ATOM 46 C LIG 1 5.919 2.163 0.070 0.00 0.00 +0.133 A ATOM 47 C LIG 1 7.245 1.972 0.399 0.00 0.00 +0.091 A ATOM 48 C LIG 1 8.245 1.015 -0.074 0.00 0.00 +0.258 C ATOM 49 N LIG 1 9.419 1.316 0.567 0.00 0.00 -0.222 N ATOM 50 C LIG 1 9.246 2.321 1.476 0.00 0.00 +0.255 C ATOM 51 O LIG 1 10.041 2.787 2.269 0.00 0.00 -0.270 OA ATOM 52 O LIG 1 8.046 0.134 -0.886 0.00 0.00 -0.269 OA ATOM 53 C LIG 1 7.861 2.766 1.351 0.00 0.00 +0.053 A ATOM 54 C LIG 1 7.193 3.770 2.026 0.00 0.00 +0.014 A ATOM 55 C LIG 1 5.845 3.964 1.716 0.00 0.00 +0.004 A ATOM 56 C LIG 1 5.210 3.161 0.748 0.00 0.00 +0.046 A BRANCH 49 57 ATOM 57 C LIG 1 10.608 0.486 0.449 0.00 0.00 +0.171 C ATOM 58 C LIG 1 10.658 -0.511 1.611 0.00 0.00 +0.240 C ATOM 59 O LIG 1 9.686 -0.811 2.301 0.00 0.00 -0.273 OA ATOM 60 N LIG 1 11.874 -1.122 1.814 0.00 0.00 -0.255 N ATOM 61 H LIG 1 11.911 -1.780 2.582 0.00 0.00 +0.158 HD ATOM 62 C LIG 1 13.092 -0.739 1.307 0.00 0.00 +0.219 C ATOM 63 O LIG 1 14.134 -1.246 1.711 0.00 0.00 -0.275 OA ATOM 64 C LIG 1 13.071 0.291 0.199 0.00 0.00 +0.098 C ATOM 65 C LIG 1 11.917 1.266 0.377 0.00 0.00 +0.041 C ENDBRANCH 49 57 ENDBRANCH 45 46 ENDBRANCH 44 45 ENDBRANCH 42 44 ENDBRANCH 37 38 ENDBRANCH 4 37 TORSDOF 13