REMARK Name = BDB038217 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.817 -1.117 2.716 0.00 0.00 -0.300 N ATOM 2 C LIG 1 1.956 -0.122 1.651 0.00 0.00 +0.108 C ATOM 3 C LIG 1 1.163 -0.563 0.416 0.00 0.00 +0.028 C ATOM 4 C LIG 1 -0.304 -0.821 0.804 0.00 0.00 -0.001 C ATOM 5 C LIG 1 -1.166 0.459 0.968 0.00 0.00 +0.092 C ATOM 6 N LIG 1 -2.066 0.011 -0.107 0.00 0.00 -0.301 NA ATOM 7 C LIG 1 -1.219 -1.159 -0.396 0.00 0.00 +0.092 C ATOM 8 C LIG 1 -0.402 -1.842 1.952 0.00 0.00 +0.028 C ATOM 9 C LIG 1 0.441 -1.372 3.140 0.00 0.00 +0.108 C ENDROOT BRANCH 1 15 ATOM 10 C LIG 1 4.744 -3.109 2.079 0.00 0.00 +0.147 A ATOM 11 C LIG 1 4.368 -4.348 2.582 0.00 0.00 +0.099 A ATOM 12 CL LIG 1 5.405 -5.720 2.590 0.00 0.00 -0.078 Cl ATOM 13 C LIG 1 3.109 -4.426 3.116 0.00 0.00 +0.137 A ATOM 14 N LIG 1 2.259 -3.385 3.168 0.00 0.00 -0.221 NA ATOM 15 C LIG 1 2.670 -2.214 2.651 0.00 0.00 +0.220 A ATOM 16 N LIG 1 3.888 -2.063 2.100 0.00 0.00 -0.198 NA BRANCH 10 17 ATOM 17 N LIG 1 6.045 -2.973 1.521 0.00 0.00 -0.298 N ATOM 18 H LIG 1 6.698 -3.539 2.056 0.00 0.00 +0.154 HD BRANCH 17 26 ATOM 19 C LIG 1 10.882 0.386 -0.086 0.00 0.00 +0.186 A ATOM 20 C LIG 1 10.141 1.527 -0.738 0.00 0.00 +0.294 A ATOM 21 O LIG 1 10.795 2.516 -1.077 0.00 0.00 -0.264 OA ATOM 22 N LIG 1 8.760 1.401 -0.938 0.00 0.00 -0.303 N ATOM 23 C LIG 1 8.028 0.314 -0.343 0.00 0.00 +0.053 A ATOM 24 C LIG 1 8.735 -0.698 0.319 0.00 0.00 +0.004 A ATOM 25 C LIG 1 8.059 -1.774 0.923 0.00 0.00 +0.033 A ATOM 26 C LIG 1 6.662 -1.861 0.917 0.00 0.00 +0.033 A ATOM 27 C LIG 1 5.965 -0.869 0.236 0.00 0.00 +0.025 A ATOM 28 C LIG 1 6.631 0.206 -0.373 0.00 0.00 +0.028 A ATOM 29 C LIG 1 10.191 -0.655 0.399 0.00 0.00 +0.061 A BRANCH 22 30 ATOM 30 C LIG 1 8.051 2.489 -1.651 0.00 0.00 +0.085 C ATOM 31 C LIG 1 8.680 2.850 -3.006 0.00 0.00 +0.030 C ATOM 32 C LIG 1 7.884 3.727 -0.768 0.00 0.00 +0.030 C ENDBRANCH 22 30 BRANCH 19 33 ATOM 33 O LIG 1 12.256 0.527 -0.045 0.00 0.00 -0.477 OA BRANCH 33 34 ATOM 34 C LIG 1 13.034 -0.500 0.557 0.00 0.00 +0.324 C BRANCH 34 38 ATOM 35 C LIG 1 16.145 1.599 -0.075 0.00 0.00 +0.128 C ATOM 36 N LIG 1 14.799 1.142 0.147 0.00 0.00 -0.316 N ATOM 37 H LIG 1 14.023 1.690 -0.219 0.00 0.00 +0.148 HD ATOM 38 C LIG 1 14.521 -0.165 0.485 0.00 0.00 +0.250 C ATOM 39 O LIG 1 15.384 -1.002 0.738 0.00 0.00 -0.272 OA ENDBRANCH 34 38 ENDBRANCH 33 34 ENDBRANCH 19 33 ENDBRANCH 17 26 ENDBRANCH 10 17 ENDBRANCH 1 15 BRANCH 6 40 ATOM 40 C LIG 1 -3.369 -0.414 0.430 0.00 0.00 +0.088 C BRANCH 40 41 ATOM 41 C LIG 1 -4.311 0.787 0.690 0.00 0.00 +0.006 C ATOM 42 C LIG 1 -4.602 1.604 -0.577 0.00 0.00 +0.024 C ATOM 43 C LIG 1 -5.417 0.810 -1.600 0.00 0.00 +0.105 C ATOM 44 N LIG 1 -6.504 0.041 -0.960 0.00 0.00 -0.328 N ATOM 45 C LIG 1 -6.853 0.427 0.409 0.00 0.00 +0.105 C ATOM 46 C LIG 1 -5.630 0.298 1.323 0.00 0.00 +0.024 C BRANCH 44 47 ATOM 47 C LIG 1 -7.528 -0.366 -1.838 0.00 0.00 +0.066 A ATOM 48 C LIG 1 -8.909 -0.163 -1.608 0.00 0.00 +0.156 A ATOM 49 F LIG 1 -9.299 0.519 -0.518 0.00 0.00 -0.203 F ATOM 50 C LIG 1 -9.891 -0.632 -2.494 0.00 0.00 +0.074 A ATOM 51 C LIG 1 -9.497 -1.315 -3.650 0.00 0.00 +0.016 A ATOM 52 C LIG 1 -8.148 -1.524 -3.911 0.00 0.00 +0.003 A ATOM 53 C LIG 1 -7.182 -1.054 -3.016 0.00 0.00 +0.026 A BRANCH 50 54 ATOM 54 C LIG 1 -11.353 -0.452 -2.259 0.00 0.00 +0.247 C ATOM 55 N LIG 1 -11.745 0.313 -1.183 0.00 0.00 -0.300 N ATOM 56 H LIG 1 -11.044 0.600 -0.501 0.00 0.00 +0.150 HD ATOM 57 O LIG 1 -12.169 -0.984 -3.007 0.00 0.00 -0.270 OA BRANCH 55 58 ATOM 58 C LIG 1 -13.135 0.385 -0.762 0.00 0.00 +0.160 C ATOM 59 C LIG 1 -13.193 0.911 0.677 0.00 0.00 +0.240 C ATOM 60 O LIG 1 -12.217 0.927 1.427 0.00 0.00 -0.273 OA ATOM 61 N LIG 1 -14.418 1.360 1.104 0.00 0.00 -0.255 N ATOM 62 H LIG 1 -14.442 1.718 2.049 0.00 0.00 +0.158 HD ATOM 63 C LIG 1 -15.449 1.775 0.301 0.00 0.00 +0.219 C ATOM 64 O LIG 1 -16.377 2.433 0.760 0.00 0.00 -0.275 OA ATOM 65 C LIG 1 -15.395 1.349 -1.147 0.00 0.00 +0.098 C ATOM 66 C LIG 1 -13.963 1.301 -1.656 0.00 0.00 +0.041 C ENDBRANCH 55 58 ENDBRANCH 50 54 ENDBRANCH 44 47 ENDBRANCH 40 41 ENDBRANCH 6 40 TORSDOF 12