REMARK Name = LIG000088 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.856 -0.586 -0.033 0.00 0.00 +0.136 C ATOM 2 N LIG 1 -0.355 0.088 -0.144 0.00 0.00 -0.230 N ATOM 3 C LIG 1 -0.563 1.308 -0.754 0.00 0.00 +0.311 C ATOM 4 N LIG 1 -1.450 2.171 -0.116 0.00 0.00 -0.275 N ATOM 5 C LIG 1 -1.707 3.433 -0.818 0.00 0.00 +0.205 C ATOM 6 C LIG 1 -2.757 4.360 -0.180 0.00 0.00 +0.231 C ATOM 7 O LIG 1 -3.187 5.359 -0.747 0.00 0.00 -0.274 OA ATOM 8 N LIG 1 -3.106 4.120 1.126 0.00 0.00 -0.313 N ATOM 9 H LIG 1 -3.833 4.731 1.478 0.00 0.00 +0.149 HD ATOM 10 C LIG 1 -2.840 2.849 1.770 0.00 0.00 +0.123 C ATOM 11 C LIG 1 -1.490 2.276 1.342 0.00 0.00 +0.128 C ATOM 12 O LIG 1 -0.059 1.579 -1.845 0.00 0.00 -0.252 OA ATOM 13 C LIG 1 -1.409 -0.874 0.090 0.00 0.00 +0.143 C ATOM 14 C LIG 1 -0.625 -2.003 0.810 0.00 0.00 +0.162 C ATOM 15 N LIG 1 0.807 -1.810 0.407 0.00 0.00 -0.258 NA ENDROOT BRANCH 13 16 ATOM 16 C LIG 1 -2.129 -1.273 -1.197 0.00 0.00 -0.024 A ATOM 17 C LIG 1 -3.524 -1.106 -1.288 0.00 0.00 +0.007 A ATOM 18 C LIG 1 -4.215 -1.488 -2.441 0.00 0.00 +0.020 A ATOM 19 C LIG 1 -3.517 -2.032 -3.517 0.00 0.00 +0.041 A ATOM 20 CL LIG 1 -4.371 -2.512 -4.933 0.00 0.00 -0.084 Cl ATOM 21 C LIG 1 -2.135 -2.192 -3.453 0.00 0.00 +0.020 A ATOM 22 C LIG 1 -1.444 -1.811 -2.300 0.00 0.00 +0.007 A ENDBRANCH 13 16 BRANCH 14 23 ATOM 23 C LIG 1 -1.140 -3.421 0.664 0.00 0.00 -0.021 A ATOM 24 C LIG 1 -2.396 -3.768 1.193 0.00 0.00 +0.007 A ATOM 25 C LIG 1 -2.885 -5.072 1.075 0.00 0.00 +0.020 A ATOM 26 C LIG 1 -2.126 -6.040 0.426 0.00 0.00 +0.041 A ATOM 27 CL LIG 1 -2.732 -7.642 0.280 0.00 0.00 -0.084 Cl ATOM 28 C LIG 1 -0.875 -5.719 -0.096 0.00 0.00 +0.020 A ATOM 29 C LIG 1 -0.385 -4.417 0.024 0.00 0.00 +0.007 A ENDBRANCH 14 23 BRANCH 1 33 ATOM 30 C LIG 1 4.513 1.290 -1.167 0.00 0.00 +0.124 A ATOM 31 C LIG 1 3.751 1.822 -0.122 0.00 0.00 +0.092 A ATOM 32 C LIG 1 2.568 1.201 0.285 0.00 0.00 +0.135 A ATOM 33 C LIG 1 2.117 0.070 -0.401 0.00 0.00 +0.057 A ATOM 34 C LIG 1 2.883 -0.486 -1.430 0.00 0.00 +0.018 A ATOM 35 C LIG 1 4.079 0.129 -1.813 0.00 0.00 +0.046 A BRANCH 30 37 ATOM 36 C LIG 1 6.421 1.540 -2.562 0.00 0.00 +0.277 C ATOM 37 O LIG 1 5.655 1.991 -1.451 0.00 0.00 -0.495 OA ENDBRANCH 30 37 BRANCH 32 38 ATOM 38 O LIG 1 1.823 1.709 1.318 0.00 0.00 -0.489 OA BRANCH 38 39 ATOM 39 C LIG 1 2.527 1.714 2.571 0.00 0.00 +0.167 C ATOM 40 C LIG 1 2.291 3.068 3.229 0.00 0.00 +0.051 C ATOM 41 C LIG 1 1.966 0.588 3.438 0.00 0.00 +0.051 C ENDBRANCH 38 39 ENDBRANCH 32 38 ENDBRANCH 1 33 TORSDOF 6