REMARK Name = LIG001245 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 3.106 -0.116 0.840 0.00 0.00 -0.282 N ATOM 2 C LIG 1 3.452 1.189 0.527 0.00 0.00 +0.248 C ATOM 3 O LIG 1 4.561 1.684 0.469 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 2.204 1.903 0.243 0.00 0.00 +0.042 A ATOM 5 C LIG 1 2.026 3.240 -0.056 0.00 0.00 +0.013 A ATOM 6 C LIG 1 0.722 3.671 -0.293 0.00 0.00 +0.001 A ATOM 7 C LIG 1 -0.353 2.762 -0.232 0.00 0.00 +0.008 A ATOM 8 C LIG 1 -0.152 1.403 0.066 0.00 0.00 -0.015 A ATOM 9 C LIG 1 1.150 0.990 0.307 0.00 0.00 -0.011 A ATOM 10 C LIG 1 1.688 -0.367 0.618 0.00 0.00 +0.145 C ENDROOT BRANCH 1 17 ATOM 11 O LIG 1 7.633 -3.240 0.507 0.00 0.00 -0.275 OA ATOM 12 C LIG 1 6.613 -2.572 0.650 0.00 0.00 +0.219 C ATOM 13 N LIG 1 5.820 -2.255 -0.425 0.00 0.00 -0.255 N ATOM 14 H LIG 1 6.146 -2.576 -1.326 0.00 0.00 +0.158 HD ATOM 15 C LIG 1 4.582 -1.654 -0.413 0.00 0.00 +0.240 C ATOM 16 O LIG 1 3.915 -1.587 -1.445 0.00 0.00 -0.273 OA ATOM 17 C LIG 1 4.060 -1.213 0.963 0.00 0.00 +0.163 C ATOM 18 C LIG 1 5.223 -0.914 1.908 0.00 0.00 +0.041 C ATOM 19 C LIG 1 6.117 -2.140 2.010 0.00 0.00 +0.098 C ENDBRANCH 1 17 BRANCH 8 20 ATOM 20 C LIG 1 -1.251 0.502 0.105 0.00 0.00 -0.017 C ATOM 21 C LIG 1 -2.656 0.302 -0.185 0.00 0.00 +0.136 C ATOM 22 C LIG 1 -1.755 -0.652 0.432 0.00 0.00 +0.006 C BRANCH 21 23 ATOM 23 C LIG 1 -3.068 -0.001 -1.608 0.00 0.00 -0.022 A ATOM 24 C LIG 1 -3.821 -1.152 -1.917 0.00 0.00 +0.006 A ATOM 25 C LIG 1 -4.227 -1.436 -3.225 0.00 0.00 +0.015 A ATOM 26 C LIG 1 -3.890 -0.565 -4.255 0.00 0.00 +0.018 A ATOM 27 BR LIG 1 -4.436 -0.943 -6.024 0.00 0.00 -0.050 Br ATOM 28 C LIG 1 -3.157 0.586 -3.987 0.00 0.00 +0.015 A ATOM 29 C LIG 1 -2.756 0.863 -2.676 0.00 0.00 +0.006 A ENDBRANCH 21 23 BRANCH 21 30 ATOM 30 C LIG 1 -3.595 1.008 0.721 0.00 0.00 +0.326 C ATOM 31 O LIG 1 -3.669 2.228 0.783 0.00 0.00 -0.249 OA BRANCH 30 32 ATOM 32 O LIG 1 -4.377 0.142 1.426 0.00 0.00 -0.459 OA BRANCH 32 33 ATOM 33 C LIG 1 -5.335 0.784 2.292 0.00 0.00 +0.287 C BRANCH 33 34 ATOM 34 C LIG 1 -6.169 -0.252 3.063 0.00 0.00 +0.224 C ATOM 35 CL LIG 1 -7.346 0.589 4.120 0.00 0.00 -0.080 Cl ATOM 36 CL LIG 1 -7.070 -1.306 1.928 0.00 0.00 -0.080 Cl ATOM 37 CL LIG 1 -5.112 -1.275 4.086 0.00 0.00 -0.080 Cl ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 30 32 ENDBRANCH 21 30 ENDBRANCH 8 20 TORSDOF 7