REMARK Name = LIG000924 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.368 1.259 -1.105 0.00 0.00 +0.237 C ATOM 2 N LIG 1 1.573 2.118 -2.160 0.00 0.00 -0.286 N ATOM 3 C LIG 1 1.183 3.527 -2.070 0.00 0.00 +0.164 C ATOM 4 C LIG 1 1.995 4.223 -3.160 0.00 0.00 +0.065 C ATOM 5 C LIG 1 2.208 3.135 -4.211 0.00 0.00 +0.134 C ATOM 6 C LIG 1 2.325 1.853 -3.379 0.00 0.00 +0.140 C ATOM 7 O LIG 1 0.889 1.669 -0.038 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 -0.338 3.620 -2.307 0.00 0.00 +0.234 C ATOM 9 N LIG 1 -1.076 3.471 -1.149 0.00 0.00 -0.310 N ATOM 10 H LIG 1 -0.600 3.082 -0.338 0.00 0.00 +0.149 HD ATOM 11 O LIG 1 -0.838 3.697 -3.430 0.00 0.00 -0.274 OA BRANCH 9 12 ATOM 12 C LIG 1 -2.518 3.509 -1.139 0.00 0.00 +0.139 C BRANCH 12 13 ATOM 13 C LIG 1 -3.107 2.219 -0.633 0.00 0.00 -0.030 A ATOM 14 C LIG 1 -3.508 1.220 -1.528 0.00 0.00 +0.006 A ATOM 15 C LIG 1 -4.098 0.040 -1.059 0.00 0.00 +0.009 A ATOM 16 C LIG 1 -4.294 -0.167 0.316 0.00 0.00 -0.016 A ATOM 17 C LIG 1 -3.858 0.822 1.210 0.00 0.00 +0.009 A ATOM 18 C LIG 1 -3.268 2.000 0.742 0.00 0.00 +0.006 A BRANCH 16 19 ATOM 19 C LIG 1 -4.948 -1.390 0.807 0.00 0.00 +0.001 A ATOM 20 C LIG 1 -6.314 -1.439 1.152 0.00 0.00 +0.050 A ATOM 21 CL LIG 1 -7.333 -0.045 1.033 0.00 0.00 -0.083 Cl ATOM 22 C LIG 1 -6.903 -2.626 1.600 0.00 0.00 +0.040 A ATOM 23 C LIG 1 -6.132 -3.778 1.713 0.00 0.00 +0.042 A ATOM 24 CL LIG 1 -6.855 -5.240 2.259 0.00 0.00 -0.083 Cl ATOM 25 C LIG 1 -4.780 -3.755 1.386 0.00 0.00 +0.020 A ATOM 26 C LIG 1 -4.193 -2.569 0.937 0.00 0.00 +0.011 A ENDBRANCH 16 19 ENDBRANCH 12 13 ENDBRANCH 9 12 ENDBRANCH 3 8 BRANCH 5 27 ATOM 27 O LIG 1 3.368 3.393 -4.989 0.00 0.00 -0.390 OA ATOM 28 H LIG 1 4.137 3.453 -4.398 0.00 0.00 +0.210 HD ENDBRANCH 5 27 BRANCH 1 29 ATOM 29 C LIG 1 1.710 -0.240 -1.299 0.00 0.00 +0.165 C BRANCH 29 31 ATOM 30 C LIG 1 -0.294 -0.593 -2.860 0.00 0.00 +0.013 C ATOM 31 C LIG 1 0.463 -1.122 -1.626 0.00 0.00 -0.011 C ATOM 32 C LIG 1 -0.531 -1.204 -0.450 0.00 0.00 +0.013 C ATOM 33 C LIG 1 0.937 -2.559 -1.948 0.00 0.00 +0.013 C ENDBRANCH 29 31 BRANCH 29 34 ATOM 34 N LIG 1 2.339 -0.656 -0.044 0.00 0.00 -0.299 N ATOM 35 H LIG 1 1.787 -0.479 0.775 0.00 0.00 +0.150 HD ATOM 36 C LIG 1 3.702 -0.598 0.129 0.00 0.00 +0.248 C ATOM 37 O LIG 1 4.466 -0.348 -0.800 0.00 0.00 -0.270 OA BRANCH 36 38 ATOM 38 C LIG 1 4.193 -0.857 1.477 0.00 0.00 +0.077 A ATOM 39 C LIG 1 3.543 -1.155 2.673 0.00 0.00 +0.051 A ATOM 40 C LIG 1 2.113 -1.327 3.065 0.00 0.00 +0.056 C ATOM 41 C LIG 1 1.906 -1.417 4.578 0.00 0.00 +0.008 C ATOM 42 C LIG 1 2.963 -2.288 5.247 0.00 0.00 +0.024 C ATOM 43 C LIG 1 4.365 -1.745 4.979 0.00 0.00 +0.144 C ATOM 44 N LIG 1 4.545 -1.373 3.589 0.00 0.00 -0.268 N ATOM 45 N LIG 1 5.778 -1.182 3.111 0.00 0.00 -0.179 NA ATOM 46 C LIG 1 5.569 -0.881 1.829 0.00 0.00 +0.147 A ENDBRANCH 36 38 ENDBRANCH 29 34 ENDBRANCH 1 29 TORSDOF 9