REMARK Name = LIG000172 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.500 2.022 0.476 0.00 0.00 +0.056 C ATOM 2 C LIG 1 -0.233 3.459 -0.026 0.00 0.00 +0.036 C ATOM 3 C LIG 1 -0.491 2.041 2.020 0.00 0.00 +0.036 C ENDROOT BRANCH 1 4 ATOM 4 C LIG 1 -1.850 1.554 -0.118 0.00 0.00 -0.024 A ATOM 5 C LIG 1 -2.966 1.227 0.668 0.00 0.00 +0.021 A ATOM 6 C LIG 1 -4.164 0.807 0.066 0.00 0.00 +0.068 A ATOM 7 C LIG 1 -4.296 0.694 -1.306 0.00 0.00 +0.100 A ATOM 8 N LIG 1 -5.475 0.265 -1.923 0.00 0.00 -0.131 NA ATOM 9 N LIG 1 -6.483 0.011 -1.232 0.00 0.00 -0.061 NA ATOM 10 N LIG 1 -6.471 0.129 0.130 0.00 0.00 -0.198 N ATOM 11 C LIG 1 -3.192 1.011 -2.098 0.00 0.00 +0.031 A ATOM 12 C LIG 1 -5.343 0.464 0.856 0.00 0.00 +0.278 A ATOM 13 O LIG 1 -5.285 0.476 2.082 0.00 0.00 -0.265 OA ATOM 14 C LIG 1 -1.990 1.433 -1.517 0.00 0.00 +0.008 A BRANCH 10 15 ATOM 15 C LIG 1 -7.698 -0.229 0.842 0.00 0.00 +0.199 C ATOM 16 C LIG 1 -8.943 0.222 0.078 0.00 0.00 +0.244 C ATOM 17 O LIG 1 -9.257 1.404 -0.047 0.00 0.00 -0.273 OA ATOM 18 N LIG 1 -9.665 -0.759 -0.562 0.00 0.00 -0.255 N ATOM 19 H LIG 1 -10.454 -0.435 -1.106 0.00 0.00 +0.158 HD ATOM 20 C LIG 1 -9.317 -2.072 -0.751 0.00 0.00 +0.219 C ATOM 21 O LIG 1 -9.959 -2.792 -1.511 0.00 0.00 -0.275 OA ATOM 22 C LIG 1 -8.079 -2.559 -0.038 0.00 0.00 +0.099 C ATOM 23 C LIG 1 -7.771 -1.717 1.189 0.00 0.00 +0.046 C ENDBRANCH 10 15 ENDBRANCH 1 4 BRANCH 1 27 ATOM 24 N LIG 1 2.557 0.141 -0.332 0.00 0.00 -0.269 N ATOM 25 H LIG 1 2.026 -0.429 -0.972 0.00 0.00 +0.156 HD ATOM 26 C LIG 1 1.876 1.218 0.198 0.00 0.00 +0.305 C ATOM 27 N LIG 1 0.519 1.070 -0.007 0.00 0.00 -0.290 N ATOM 28 H LIG 1 0.213 0.109 -0.013 0.00 0.00 +0.151 HD ATOM 29 O LIG 1 2.372 2.184 0.755 0.00 0.00 -0.252 OA BRANCH 24 34 ATOM 30 C LIG 1 6.727 -0.812 -0.172 0.00 0.00 -0.024 A ATOM 31 C LIG 1 6.195 0.251 0.597 0.00 0.00 +0.046 A ATOM 32 CL LIG 1 7.136 1.246 1.659 0.00 0.00 -0.083 Cl ATOM 33 C LIG 1 4.825 0.581 0.554 0.00 0.00 +0.043 A ATOM 34 C LIG 1 3.938 -0.126 -0.249 0.00 0.00 +0.036 A ATOM 35 C LIG 1 4.435 -1.181 -1.007 0.00 0.00 +0.024 A ATOM 36 C LIG 1 5.796 -1.513 -0.970 0.00 0.00 +0.007 A BRANCH 30 38 ATOM 37 C LIG 1 8.674 -1.694 1.222 0.00 0.00 +0.015 C ATOM 38 C LIG 1 8.219 -1.232 -0.181 0.00 0.00 -0.011 C ATOM 39 C LIG 1 9.116 -0.080 -0.687 0.00 0.00 +0.015 C ATOM 40 C LIG 1 8.520 -2.431 -1.125 0.00 0.00 +0.015 C ENDBRANCH 30 38 ENDBRANCH 24 34 ENDBRANCH 1 27 TORSDOF 5