REMARK Name = LIG001818 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.990 -1.376 -0.055 0.00 0.00 +0.150 C ATOM 2 C LIG 1 -3.503 -1.482 -0.317 0.00 0.00 +0.069 C ATOM 3 C LIG 1 -3.929 -0.006 -0.481 0.00 0.00 +0.101 C ATOM 4 C LIG 1 -5.421 0.249 -0.409 0.00 0.00 -0.009 A ATOM 5 C LIG 1 -5.847 0.860 -1.592 0.00 0.00 +0.039 A ATOM 6 C LIG 1 -7.160 1.210 -1.834 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -8.087 0.910 -0.839 0.00 0.00 +0.043 A ATOM 8 C LIG 1 -7.694 0.272 0.348 0.00 0.00 +0.020 A ATOM 9 CL LIG 1 -9.743 1.317 -1.074 0.00 0.00 -0.083 Cl ATOM 10 N LIG 1 -4.782 1.020 -2.460 0.00 0.00 -0.284 N ATOM 11 H LIG 1 -4.833 1.411 -3.390 0.00 0.00 +0.155 HD ATOM 12 C LIG 1 -6.354 -0.070 0.565 0.00 0.00 +0.008 A ATOM 13 C LIG 1 -3.609 0.519 -1.921 0.00 0.00 +0.230 C ATOM 14 O LIG 1 -2.523 0.521 -2.482 0.00 0.00 -0.274 OA ATOM 15 C LIG 1 -3.008 0.736 0.547 0.00 0.00 +0.038 C ATOM 16 C LIG 1 -3.381 0.529 2.051 0.00 0.00 +0.023 C ATOM 17 C LIG 1 -4.097 1.733 2.661 0.00 0.00 +0.002 C ATOM 18 C LIG 1 -3.204 2.974 2.646 0.00 0.00 +0.000 C ATOM 19 C LIG 1 -2.269 3.024 1.439 0.00 0.00 +0.002 C ATOM 20 C LIG 1 -2.849 2.256 0.254 0.00 0.00 +0.023 C ATOM 21 N LIG 1 -1.689 0.044 0.362 0.00 0.00 -0.298 NA ATOM 22 H LIG 1 -1.235 0.475 -0.452 0.00 0.00 +0.123 HD ENDROOT BRANCH 2 23 ATOM 23 C LIG 1 -3.949 -2.444 -1.409 0.00 0.00 -0.004 A ATOM 24 C LIG 1 -5.120 -3.199 -1.216 0.00 0.00 +0.145 A ATOM 25 F LIG 1 -5.808 -3.057 -0.071 0.00 0.00 -0.204 F ATOM 26 C LIG 1 -5.583 -4.088 -2.187 0.00 0.00 +0.076 A ATOM 27 CL LIG 1 -7.026 -4.992 -1.929 0.00 0.00 -0.081 Cl ATOM 28 C LIG 1 -4.881 -4.245 -3.378 0.00 0.00 +0.023 A ATOM 29 C LIG 1 -3.718 -3.506 -3.592 0.00 0.00 +0.002 A ATOM 30 C LIG 1 -3.257 -2.614 -2.618 0.00 0.00 +0.007 A ENDBRANCH 2 23 BRANCH 1 33 ATOM 31 N LIG 1 -0.788 -1.800 2.028 0.00 0.00 -0.312 N ATOM 32 H LIG 1 -0.582 -0.808 1.896 0.00 0.00 +0.149 HD ATOM 33 C LIG 1 -1.522 -2.376 1.021 0.00 0.00 +0.231 C ATOM 34 O LIG 1 -1.751 -3.581 0.957 0.00 0.00 -0.274 OA BRANCH 31 35 ATOM 35 C LIG 1 0.026 -2.563 2.947 0.00 0.00 +0.132 C BRANCH 35 36 ATOM 36 C LIG 1 0.482 -1.716 4.138 0.00 0.00 +0.178 C BRANCH 36 37 ATOM 37 O LIG 1 0.943 -0.412 3.765 0.00 0.00 -0.378 OA BRANCH 37 38 ATOM 38 C LIG 1 2.148 -0.408 3.005 0.00 0.00 +0.160 C BRANCH 38 39 ATOM 39 C LIG 1 2.493 1.051 2.714 0.00 0.00 +0.033 C BRANCH 39 40 ATOM 40 C LIG 1 3.610 1.215 1.681 0.00 0.00 +0.038 C BRANCH 40 46 ATOM 41 N LIG 1 6.332 0.451 -1.806 0.00 0.00 -0.282 N ATOM 42 C LIG 1 5.320 0.271 -2.736 0.00 0.00 +0.248 C ATOM 43 O LIG 1 5.419 0.076 -3.932 0.00 0.00 -0.270 OA ATOM 44 C LIG 1 4.051 0.377 -2.010 0.00 0.00 +0.042 A ATOM 45 C LIG 1 4.326 0.667 -0.671 0.00 0.00 -0.015 A ATOM 46 C LIG 1 3.294 0.855 0.246 0.00 0.00 -0.042 A ATOM 47 C LIG 1 1.981 0.765 -0.260 0.00 0.00 +0.004 A ATOM 48 C LIG 1 1.722 0.468 -1.614 0.00 0.00 +0.001 A ATOM 49 C LIG 1 2.768 0.270 -2.509 0.00 0.00 +0.013 A ATOM 50 C LIG 1 5.809 0.746 -0.479 0.00 0.00 +0.145 C BRANCH 41 57 ATOM 51 O LIG 1 10.495 1.663 0.712 0.00 0.00 -0.275 OA ATOM 52 C LIG 1 9.778 1.295 -0.214 0.00 0.00 +0.219 C ATOM 53 N LIG 1 9.394 2.167 -1.197 0.00 0.00 -0.255 N ATOM 54 H LIG 1 9.681 3.121 -1.018 0.00 0.00 +0.158 HD ATOM 55 C LIG 1 8.217 2.063 -1.895 0.00 0.00 +0.240 C ATOM 56 O LIG 1 7.587 3.076 -2.191 0.00 0.00 -0.273 OA ATOM 57 C LIG 1 7.727 0.639 -2.199 0.00 0.00 +0.163 C ATOM 58 C LIG 1 8.661 -0.436 -1.645 0.00 0.00 +0.041 C ATOM 59 C LIG 1 9.186 -0.092 -0.263 0.00 0.00 +0.098 C ENDBRANCH 41 57 ENDBRANCH 40 46 ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 31 35 ENDBRANCH 1 33 TORSDOF 10