REMARK Name = LIG001045 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 3.920 0.607 0.148 0.00 0.00 -0.282 N ATOM 2 C LIG 1 2.986 0.466 1.164 0.00 0.00 +0.248 C ATOM 3 O LIG 1 3.183 0.429 2.363 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 1.672 0.367 0.521 0.00 0.00 +0.042 A ATOM 5 C LIG 1 1.863 0.379 -0.859 0.00 0.00 -0.018 A ATOM 6 C LIG 1 0.777 0.295 -1.709 0.00 0.00 +0.006 A ATOM 7 C LIG 1 -0.501 0.200 -1.139 0.00 0.00 +0.008 A ATOM 8 C LIG 1 -0.686 0.184 0.261 0.00 0.00 -0.020 A ATOM 9 C LIG 1 0.423 0.271 1.107 0.00 0.00 +0.021 A ATOM 10 C LIG 1 3.318 0.472 -1.173 0.00 0.00 +0.144 C ENDROOT BRANCH 1 17 ATOM 11 O LIG 1 9.262 -0.348 -0.599 0.00 0.00 -0.275 OA ATOM 12 C LIG 1 8.128 -0.080 -0.215 0.00 0.00 +0.219 C ATOM 13 N LIG 1 7.239 -1.072 0.113 0.00 0.00 -0.255 N ATOM 14 H LIG 1 7.569 -2.010 -0.072 0.00 0.00 +0.158 HD ATOM 15 C LIG 1 5.869 -0.942 0.143 0.00 0.00 +0.240 C ATOM 16 O LIG 1 5.149 -1.921 -0.037 0.00 0.00 -0.273 OA ATOM 17 C LIG 1 5.352 0.485 0.396 0.00 0.00 +0.163 C ATOM 18 C LIG 1 6.173 1.464 -0.438 0.00 0.00 +0.041 C ATOM 19 C LIG 1 7.641 1.342 -0.059 0.00 0.00 +0.098 C ENDBRANCH 1 17 BRANCH 8 20 ATOM 20 C LIG 1 -1.994 0.079 0.812 0.00 0.00 -0.018 C ATOM 21 C LIG 1 -3.400 -0.160 0.562 0.00 0.00 +0.136 C ATOM 22 C LIG 1 -2.790 0.168 1.836 0.00 0.00 +0.006 C BRANCH 21 23 ATOM 23 C LIG 1 -3.879 -1.584 0.402 0.00 0.00 -0.022 A ATOM 24 C LIG 1 -4.911 -2.099 1.212 0.00 0.00 +0.006 A ATOM 25 C LIG 1 -5.382 -3.408 1.061 0.00 0.00 +0.015 A ATOM 26 C LIG 1 -4.828 -4.230 0.086 0.00 0.00 +0.018 A ATOM 27 BR LIG 1 -5.459 -5.999 -0.123 0.00 0.00 -0.050 Br ATOM 28 C LIG 1 -3.814 -3.754 -0.738 0.00 0.00 +0.015 A ATOM 29 C LIG 1 -3.351 -2.443 -0.581 0.00 0.00 +0.006 A ENDBRANCH 21 23 BRANCH 21 30 ATOM 30 C LIG 1 -4.110 0.941 -0.136 0.00 0.00 +0.326 C ATOM 31 O LIG 1 -3.840 1.288 -1.278 0.00 0.00 -0.249 OA BRANCH 30 32 ATOM 32 O LIG 1 -5.110 1.470 0.625 0.00 0.00 -0.459 OA BRANCH 32 33 ATOM 33 C LIG 1 -5.857 2.515 -0.029 0.00 0.00 +0.287 C BRANCH 33 34 ATOM 34 C LIG 1 -6.981 3.047 0.875 0.00 0.00 +0.224 C ATOM 35 CL LIG 1 -8.125 1.734 1.296 0.00 0.00 -0.080 Cl ATOM 36 CL LIG 1 -7.883 4.336 0.017 0.00 0.00 -0.080 Cl ATOM 37 CL LIG 1 -6.304 3.733 2.385 0.00 0.00 -0.080 Cl ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 30 32 ENDBRANCH 21 30 ENDBRANCH 8 20 TORSDOF 7