REMARK Name = LIG001689 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.464 -4.623 -0.510 0.00 0.00 -0.315 N ATOM 2 C LIG 1 1.101 -3.311 -0.389 0.00 0.00 +0.167 A ATOM 3 C LIG 1 2.290 -2.612 -0.434 0.00 0.00 +0.148 A ATOM 4 C LIG 1 2.197 -1.218 -0.324 0.00 0.00 +0.152 A ATOM 5 N LIG 1 0.958 -0.681 -0.182 0.00 0.00 -0.197 NA ATOM 6 C LIG 1 -0.146 -1.464 -0.153 0.00 0.00 +0.222 A ATOM 7 N LIG 1 3.365 -3.467 -0.571 0.00 0.00 -0.231 NA ATOM 8 N LIG 1 -0.132 -2.807 -0.253 0.00 0.00 -0.195 NA ATOM 9 C LIG 1 2.829 -4.669 -0.619 0.00 0.00 +0.201 A ENDROOT BRANCH 6 10 ATOM 10 N LIG 1 -1.368 -0.842 -0.019 0.00 0.00 -0.297 N ATOM 11 C LIG 1 -1.421 0.573 0.353 0.00 0.00 +0.127 C ATOM 12 C LIG 1 -2.682 0.896 1.175 0.00 0.00 +0.127 C ATOM 13 N LIG 1 -3.920 0.434 0.540 0.00 0.00 -0.297 N ATOM 14 C LIG 1 -5.078 1.180 0.694 0.00 0.00 +0.233 C ATOM 15 O LIG 1 -5.126 2.171 1.430 0.00 0.00 -0.274 OA ATOM 16 C LIG 1 -3.824 -0.785 -0.271 0.00 0.00 +0.127 C ATOM 17 C LIG 1 -2.585 -1.642 0.050 0.00 0.00 +0.127 C BRANCH 14 18 ATOM 18 C LIG 1 -6.338 0.692 -0.036 0.00 0.00 +0.200 C BRANCH 18 19 ATOM 19 N LIG 1 -7.304 1.776 -0.110 0.00 0.00 -0.307 N ATOM 20 H LIG 1 -7.465 2.262 0.766 0.00 0.00 +0.149 HD ATOM 21 C LIG 1 -7.409 2.530 -1.256 0.00 0.00 +0.210 C ATOM 22 O LIG 1 -6.865 2.238 -2.316 0.00 0.00 -0.276 OA ATOM 23 C LIG 1 -8.258 3.764 -1.105 0.00 0.00 +0.109 C ENDBRANCH 18 19 ENDBRANCH 14 18 ENDBRANCH 6 10 BRANCH 1 25 ATOM 24 C LIG 1 0.220 -6.250 0.856 0.00 0.00 +0.027 C ATOM 25 C LIG 1 0.568 -5.758 -0.537 0.00 0.00 +0.121 C ENDBRANCH 1 25 BRANCH 4 26 ATOM 26 N LIG 1 3.339 -0.402 -0.375 0.00 0.00 -0.320 N ATOM 27 H LIG 1 4.154 -0.990 -0.197 0.00 0.00 +0.148 HD BRANCH 26 28 ATOM 28 C LIG 1 3.266 0.756 0.510 0.00 0.00 +0.177 C BRANCH 28 29 ATOM 29 C LIG 1 4.452 1.660 0.371 0.00 0.00 +0.125 A ATOM 30 N LIG 1 4.945 1.995 -0.867 0.00 0.00 -0.341 N ATOM 31 H LIG 1 4.574 1.651 -1.743 0.00 0.00 +0.167 HD ATOM 32 C LIG 1 6.021 2.825 -0.691 0.00 0.00 +0.068 A ATOM 33 C LIG 1 6.129 2.956 0.689 0.00 0.00 +0.091 A ATOM 34 C LIG 1 7.147 3.754 1.227 0.00 0.00 +0.051 A ATOM 35 C LIG 1 8.031 4.398 0.349 0.00 0.00 +0.061 A ATOM 36 C LIG 1 7.901 4.247 -1.040 0.00 0.00 +0.061 A ATOM 37 CL LIG 1 8.975 5.026 -2.153 0.00 0.00 -0.082 Cl ATOM 38 CL LIG 1 9.274 5.373 1.055 0.00 0.00 -0.082 Cl ATOM 39 C LIG 1 6.885 3.451 -1.591 0.00 0.00 +0.049 A ATOM 40 N LIG 1 5.155 2.231 1.329 0.00 0.00 -0.231 NA ENDBRANCH 28 29 ENDBRANCH 26 28 ENDBRANCH 4 26 TORSDOF 7