REMARK Name = LIG000685 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.502 -1.405 -0.443 0.00 0.00 +0.130 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -2.333 -2.190 0.576 0.00 0.00 +0.183 C ATOM 3 C LIG 1 -2.246 -1.671 1.977 0.00 0.00 +0.163 A ATOM 4 N LIG 1 -2.797 -0.471 2.401 0.00 0.00 -0.275 N ATOM 5 C LIG 1 -2.375 -0.358 3.722 0.00 0.00 +0.135 A ATOM 6 N LIG 1 -1.659 -1.414 4.049 0.00 0.00 -0.134 NA ATOM 7 C LIG 1 -2.734 0.715 4.679 0.00 0.00 +0.088 C ATOM 8 C LIG 1 -3.549 0.382 1.586 0.00 0.00 +0.097 A ATOM 9 S LIG 1 -3.537 2.045 1.873 0.00 0.00 -0.075 S ATOM 10 C LIG 1 -4.396 2.372 0.440 0.00 0.00 -0.008 A ATOM 11 C LIG 1 -4.711 1.212 -0.255 0.00 0.00 -0.029 A ATOM 12 C LIG 1 -5.405 1.212 -1.585 0.00 0.00 +0.045 C ATOM 13 C LIG 1 -4.692 3.790 0.068 0.00 0.00 +0.052 C ATOM 14 C LIG 1 -4.285 0.020 0.472 0.00 0.00 +0.035 A ATOM 15 C LIG 1 -4.587 -1.369 0.105 0.00 0.00 +0.076 C ATOM 16 N LIG 1 -1.583 -2.234 2.964 0.00 0.00 -0.132 NA ATOM 17 N LIG 1 -3.726 -2.321 0.131 0.00 0.00 -0.271 NA BRANCH 15 18 ATOM 18 C LIG 1 -5.985 -1.711 -0.301 0.00 0.00 +0.001 A ATOM 19 C LIG 1 -7.090 -1.096 0.305 0.00 0.00 +0.011 A ATOM 20 C LIG 1 -8.386 -1.446 -0.084 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -8.579 -2.417 -1.067 0.00 0.00 +0.041 A ATOM 22 CL LIG 1 -10.175 -2.841 -1.546 0.00 0.00 -0.084 Cl ATOM 23 C LIG 1 -7.487 -3.049 -1.659 0.00 0.00 +0.020 A ATOM 24 C LIG 1 -6.190 -2.702 -1.272 0.00 0.00 +0.011 A ENDBRANCH 15 18 ENDBRANCH 1 2 BRANCH 1 27 ATOM 25 N LIG 1 0.725 -0.567 -0.796 0.00 0.00 -0.285 N ATOM 26 H LIG 1 0.193 0.102 -1.324 0.00 0.00 +0.155 HD ATOM 27 C LIG 1 -0.007 -1.630 -0.281 0.00 0.00 +0.220 C ATOM 28 O LIG 1 0.447 -2.672 0.174 0.00 0.00 -0.275 OA BRANCH 25 33 ATOM 29 C LIG 1 4.282 -0.944 0.253 0.00 0.00 +0.141 A ATOM 30 C LIG 1 4.975 -0.022 -0.536 0.00 0.00 +0.001 A ATOM 31 C LIG 1 4.172 0.763 -1.393 0.00 0.00 +0.013 A ATOM 32 C LIG 1 2.756 0.641 -1.525 0.00 0.00 -0.020 A ATOM 33 C LIG 1 2.124 -0.362 -0.744 0.00 0.00 +0.041 A ATOM 34 C LIG 1 2.900 -1.134 0.129 0.00 0.00 +0.070 A BRANCH 30 35 ATOM 35 C LIG 1 6.511 0.145 -0.490 0.00 0.00 -0.009 C ATOM 36 C LIG 1 7.212 -1.196 -0.806 0.00 0.00 +0.015 C ATOM 37 C LIG 1 6.959 0.651 0.897 0.00 0.00 +0.015 C ATOM 38 C LIG 1 7.061 1.164 -1.522 0.00 0.00 +0.015 C ENDBRANCH 30 35 BRANCH 32 39 ATOM 39 C LIG 1 2.014 1.587 -2.517 0.00 0.00 -0.011 C ATOM 40 C LIG 1 1.048 2.524 -1.754 0.00 0.00 +0.015 C ATOM 41 C LIG 1 2.954 2.545 -3.309 0.00 0.00 +0.015 C ATOM 42 C LIG 1 1.271 0.782 -3.610 0.00 0.00 +0.015 C ENDBRANCH 32 39 BRANCH 29 43 ATOM 43 O LIG 1 4.959 -1.780 1.153 0.00 0.00 -0.395 OA BRANCH 43 44 ATOM 44 C LIG 1 4.687 -1.522 2.488 0.00 0.00 +0.515 C ATOM 45 O LIG 1 4.041 -0.586 2.939 0.00 0.00 -0.202 OA BRANCH 44 47 ATOM 46 C LIG 1 5.069 -2.356 4.633 0.00 0.00 +0.284 C ATOM 47 O LIG 1 5.294 -2.487 3.231 0.00 0.00 -0.437 OA ENDBRANCH 44 47 ENDBRANCH 43 44 ENDBRANCH 29 43 ENDBRANCH 25 33 ENDBRANCH 1 27 TORSDOF 9