REMARK Name = LIG000411 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.073 0.731 -0.870 0.00 0.00 +0.091 C ATOM 2 C LIG 1 -1.711 1.096 -2.233 0.00 0.00 +0.128 C ATOM 3 N LIG 1 -2.993 0.974 -1.554 0.00 0.00 -0.298 N ATOM 4 C LIG 1 -4.071 1.810 -1.635 0.00 0.00 +0.216 C ATOM 5 O LIG 1 -4.147 2.692 -2.489 0.00 0.00 -0.276 OA ATOM 6 C LIG 1 -2.456 0.137 -0.493 0.00 0.00 +0.128 C ENDROOT BRANCH 1 10 ATOM 7 C LIG 1 2.769 -0.521 0.035 0.00 0.00 +0.029 C ATOM 8 C LIG 1 1.660 -1.553 0.312 0.00 0.00 +0.022 C ATOM 9 C LIG 1 0.273 -0.908 0.282 0.00 0.00 +0.085 C ATOM 10 N LIG 1 -0.059 -0.335 -1.036 0.00 0.00 -0.296 NA ATOM 11 C LIG 1 1.126 0.198 -1.739 0.00 0.00 +0.085 C ATOM 12 C LIG 1 2.239 0.655 -0.803 0.00 0.00 +0.022 C BRANCH 7 13 ATOM 13 C LIG 1 3.422 -0.030 1.340 0.00 0.00 +0.232 C BRANCH 13 14 ATOM 14 O LIG 1 4.311 1.068 1.128 0.00 0.00 -0.492 OA BRANCH 14 18 ATOM 15 C LIG 1 8.037 0.645 -0.755 0.00 0.00 -0.037 A ATOM 16 C LIG 1 7.357 1.869 -0.667 0.00 0.00 +0.008 A ATOM 17 C LIG 1 6.121 1.959 -0.019 0.00 0.00 +0.046 A ATOM 18 C LIG 1 5.521 0.833 0.543 0.00 0.00 +0.121 A ATOM 19 C LIG 1 6.186 -0.386 0.483 0.00 0.00 +0.046 A ATOM 20 C LIG 1 7.428 -0.477 -0.158 0.00 0.00 +0.008 A BRANCH 15 22 ATOM 21 C LIG 1 9.159 -0.432 -2.693 0.00 0.00 +0.021 C ATOM 22 C LIG 1 9.402 0.493 -1.470 0.00 0.00 +0.015 C ATOM 23 C LIG 1 9.953 1.824 -2.047 0.00 0.00 +0.021 C BRANCH 22 24 ATOM 24 C LIG 1 10.487 -0.034 -0.501 0.00 0.00 -0.037 A ATOM 25 C LIG 1 10.660 0.577 0.755 0.00 0.00 +0.008 A ATOM 26 C LIG 1 11.658 0.151 1.638 0.00 0.00 +0.046 A ATOM 27 C LIG 1 12.521 -0.886 1.290 0.00 0.00 +0.121 A ATOM 28 C LIG 1 12.363 -1.506 0.054 0.00 0.00 +0.046 A ATOM 29 C LIG 1 11.359 -1.084 -0.831 0.00 0.00 +0.008 A BRANCH 27 30 ATOM 30 O LIG 1 13.459 -1.185 2.237 0.00 0.00 -0.489 OA BRANCH 30 31 ATOM 31 C LIG 1 14.517 -2.079 1.896 0.00 0.00 +0.261 C BRANCH 31 32 ATOM 32 C LIG 1 15.630 -1.385 1.096 0.00 0.00 +0.166 C BRANCH 32 33 ATOM 33 O LIG 1 16.668 -2.324 0.785 0.00 0.00 -0.387 OA ATOM 34 H LIG 1 17.155 -2.496 1.613 0.00 0.00 +0.210 HD ENDBRANCH 32 33 BRANCH 32 35 ATOM 35 C LIG 1 16.214 -0.149 1.789 0.00 0.00 +0.143 C ATOM 36 CL LIG 1 17.049 -0.573 3.312 0.00 0.00 -0.123 Cl ENDBRANCH 32 35 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 27 30 ENDBRANCH 22 24 ENDBRANCH 15 22 ENDBRANCH 14 18 ENDBRANCH 13 14 ENDBRANCH 7 13 ENDBRANCH 1 10 BRANCH 4 37 ATOM 37 C LIG 1 -5.169 1.559 -0.619 0.00 0.00 +0.097 C BRANCH 37 38 ATOM 38 C LIG 1 -6.307 2.568 -0.783 0.00 0.00 +0.028 C BRANCH 38 39 ATOM 39 C LIG 1 -7.478 2.313 0.163 0.00 0.00 +0.102 C BRANCH 39 40 ATOM 40 N LIG 1 -8.195 1.098 -0.226 0.00 0.00 -0.344 N ATOM 41 H LIG 1 -8.179 0.947 -1.234 0.00 0.00 +0.146 HD BRANCH 40 42 ATOM 42 C LIG 1 -9.489 0.909 0.286 0.00 0.00 +0.028 A ATOM 43 C LIG 1 -10.386 0.112 -0.446 0.00 0.00 +0.036 A ATOM 44 C LIG 1 -11.654 -0.086 0.067 0.00 0.00 +0.051 A ATOM 45 C LIG 1 -12.792 -0.820 -0.481 0.00 0.00 +0.255 C ATOM 46 N LIG 1 -13.827 -0.655 0.400 0.00 0.00 -0.222 N ATOM 47 C LIG 1 -13.438 0.057 1.501 0.00 0.00 +0.254 C ATOM 48 O LIG 1 -14.075 0.342 2.496 0.00 0.00 -0.270 OA ATOM 49 O LIG 1 -12.773 -1.436 -1.529 0.00 0.00 -0.270 OA ATOM 50 C LIG 1 -12.046 0.442 1.279 0.00 0.00 +0.050 A ATOM 51 C LIG 1 -11.180 1.176 2.061 0.00 0.00 +0.015 A ATOM 52 C LIG 1 -9.890 1.393 1.556 0.00 0.00 +0.024 A BRANCH 46 53 ATOM 53 C LIG 1 -15.104 -1.336 0.248 0.00 0.00 +0.171 C ATOM 54 C LIG 1 -15.131 -2.582 1.140 0.00 0.00 +0.240 C ATOM 55 O LIG 1 -14.128 -3.116 1.607 0.00 0.00 -0.273 OA ATOM 56 N LIG 1 -16.378 -3.121 1.365 0.00 0.00 -0.255 N ATOM 57 H LIG 1 -16.399 -3.946 1.951 0.00 0.00 +0.158 HD ATOM 58 C LIG 1 -17.595 -2.532 1.128 0.00 0.00 +0.219 C ATOM 59 O LIG 1 -18.634 -3.043 1.538 0.00 0.00 -0.275 OA ATOM 60 C LIG 1 -17.589 -1.264 0.306 0.00 0.00 +0.098 C ATOM 61 C LIG 1 -16.319 -0.459 0.538 0.00 0.00 +0.041 C ENDBRANCH 46 53 ENDBRANCH 40 42 ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 4 37 TORSDOF 17