REMARK Name = BDB038272 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.646 0.503 -1.690 0.00 0.00 -0.300 N ATOM 2 C LIG 1 -2.098 -0.475 -0.713 0.00 0.00 +0.108 C ATOM 3 C LIG 1 -1.165 -0.465 0.498 0.00 0.00 +0.024 C ATOM 4 C LIG 1 0.326 -0.648 0.118 0.00 0.00 +0.006 C ATOM 5 C LIG 1 0.529 -0.619 -1.408 0.00 0.00 +0.024 C ATOM 6 C LIG 1 -0.225 0.561 -2.024 0.00 0.00 +0.108 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 -4.458 2.730 -1.766 0.00 0.00 +0.147 A ATOM 8 C LIG 1 -3.912 3.874 -2.330 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 -4.803 5.322 -2.580 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 -2.587 3.799 -2.680 0.00 0.00 +0.137 A ATOM 11 N LIG 1 -1.826 2.703 -2.493 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 -2.405 1.634 -1.921 0.00 0.00 +0.220 A ATOM 13 N LIG 1 -3.701 1.630 -1.565 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 -5.839 2.714 -1.433 0.00 0.00 -0.298 N ATOM 15 H LIG 1 -6.103 3.587 -0.988 0.00 0.00 +0.154 HD BRANCH 14 23 ATOM 16 C LIG 1 -10.811 0.190 1.079 0.00 0.00 +0.186 A ATOM 17 C LIG 1 -10.599 -1.218 0.572 0.00 0.00 +0.294 A ATOM 18 O LIG 1 -11.521 -2.028 0.702 0.00 0.00 -0.264 OA ATOM 19 N LIG 1 -9.363 -1.539 0.000 0.00 0.00 -0.303 N ATOM 20 C LIG 1 -8.436 -0.503 -0.366 0.00 0.00 +0.053 A ATOM 21 C LIG 1 -8.707 0.819 0.013 0.00 0.00 +0.004 A ATOM 22 C LIG 1 -7.832 1.865 -0.338 0.00 0.00 +0.033 A ATOM 23 C LIG 1 -6.656 1.628 -1.060 0.00 0.00 +0.033 A ATOM 24 C LIG 1 -6.411 0.317 -1.463 0.00 0.00 +0.025 A ATOM 25 C LIG 1 -7.279 -0.733 -1.121 0.00 0.00 +0.028 A ATOM 26 C LIG 1 -9.903 1.133 0.788 0.00 0.00 +0.061 A BRANCH 19 27 ATOM 27 C LIG 1 -9.092 -2.953 -0.348 0.00 0.00 +0.085 C ATOM 28 C LIG 1 -9.353 -3.929 0.810 0.00 0.00 +0.030 C ATOM 29 C LIG 1 -9.836 -3.379 -1.615 0.00 0.00 +0.030 C ENDBRANCH 19 27 BRANCH 16 30 ATOM 30 O LIG 1 -11.976 0.381 1.802 0.00 0.00 -0.477 OA BRANCH 30 31 ATOM 31 C LIG 1 -12.232 1.641 2.401 0.00 0.00 +0.324 C BRANCH 31 35 ATOM 32 C LIG 1 -14.068 3.075 -0.615 0.00 0.00 +0.128 C ATOM 33 N LIG 1 -13.435 2.220 0.355 0.00 0.00 -0.316 N ATOM 34 H LIG 1 -13.582 1.216 0.307 0.00 0.00 +0.148 HD ATOM 35 C LIG 1 -12.746 2.714 1.439 0.00 0.00 +0.250 C ATOM 36 O LIG 1 -12.572 3.913 1.651 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 C LIG 1 0.890 -1.931 0.769 0.00 0.00 +0.088 C BRANCH 37 38 ATOM 38 N LIG 1 2.303 -2.196 0.497 0.00 0.00 -0.302 NA ATOM 39 C LIG 1 3.220 -1.124 0.894 0.00 0.00 +0.091 C ATOM 40 C LIG 1 4.590 -1.822 0.884 0.00 0.00 -0.013 C ATOM 41 C LIG 1 5.638 -1.041 1.693 0.00 0.00 +0.027 C ATOM 42 C LIG 1 6.066 0.249 0.988 0.00 0.00 +0.105 C ATOM 43 N LIG 1 6.348 0.027 -0.439 0.00 0.00 -0.329 N ATOM 44 C LIG 1 6.417 -1.373 -0.875 0.00 0.00 +0.105 C ATOM 45 C LIG 1 5.085 -2.065 -0.573 0.00 0.00 +0.027 C ATOM 46 C LIG 1 4.222 -3.151 1.564 0.00 0.00 +0.023 C ATOM 47 C LIG 1 2.775 -3.424 1.152 0.00 0.00 +0.085 C BRANCH 43 48 ATOM 48 C LIG 1 7.366 0.807 -1.001 0.00 0.00 +0.043 A ATOM 49 C LIG 1 8.698 0.863 -0.601 0.00 0.00 +0.070 A ATOM 50 C LIG 1 9.449 0.190 0.474 0.00 0.00 +0.256 C ATOM 51 N LIG 1 10.729 0.679 0.438 0.00 0.00 -0.222 N ATOM 52 C LIG 1 10.914 1.522 -0.617 0.00 0.00 +0.255 C ATOM 53 O LIG 1 11.932 2.073 -0.991 0.00 0.00 -0.270 OA ATOM 54 O LIG 1 9.008 -0.635 1.254 0.00 0.00 -0.269 OA ATOM 55 C LIG 1 9.617 1.663 -1.270 0.00 0.00 +0.051 A ATOM 56 C LIG 1 9.291 2.434 -2.370 0.00 0.00 +0.014 A ATOM 57 C LIG 1 7.968 2.396 -2.796 0.00 0.00 +0.003 A ATOM 58 C LIG 1 7.026 1.594 -2.122 0.00 0.00 +0.024 A BRANCH 51 59 ATOM 59 C LIG 1 11.788 0.202 1.319 0.00 0.00 +0.171 C ATOM 60 C LIG 1 12.664 -0.814 0.580 0.00 0.00 +0.240 C ATOM 61 O LIG 1 12.293 -1.453 -0.405 0.00 0.00 -0.273 OA ATOM 62 N LIG 1 13.908 -1.038 1.128 0.00 0.00 -0.255 N ATOM 63 H LIG 1 14.488 -1.711 0.640 0.00 0.00 +0.158 HD ATOM 64 C LIG 1 14.537 -0.309 2.109 0.00 0.00 +0.219 C ATOM 65 O LIG 1 15.711 -0.517 2.401 0.00 0.00 -0.275 OA ATOM 66 C LIG 1 13.696 0.716 2.836 0.00 0.00 +0.098 C ATOM 67 C LIG 1 12.650 1.317 1.906 0.00 0.00 +0.041 C ENDBRANCH 51 59 ENDBRANCH 43 48 ENDBRANCH 37 38 ENDBRANCH 4 37 TORSDOF 11