REMARK Name = LIG000246 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.672 1.184 2.281 0.00 0.00 +0.216 C ATOM 2 N LIG 1 0.591 1.014 2.810 0.00 0.00 -0.314 N ATOM 3 H LIG 1 1.100 0.179 2.540 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 -1.224 2.278 2.209 0.00 0.00 -0.276 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 -1.329 -0.120 1.879 0.00 0.00 +0.130 C BRANCH 5 13 ATOM 6 C LIG 1 -8.489 2.036 -0.382 0.00 0.00 +0.052 C ATOM 7 C LIG 1 -7.144 1.383 -0.342 0.00 0.00 -0.008 A ATOM 8 C LIG 1 -6.711 0.345 0.472 0.00 0.00 -0.029 A ATOM 9 C LIG 1 -7.571 -0.295 1.522 0.00 0.00 +0.045 C ATOM 10 C LIG 1 -5.335 -0.031 0.173 0.00 0.00 +0.035 A ATOM 11 C LIG 1 -4.610 -1.193 0.719 0.00 0.00 +0.076 C ATOM 12 N LIG 1 -3.393 -1.146 1.143 0.00 0.00 -0.271 NA ATOM 13 C LIG 1 -2.641 0.115 1.123 0.00 0.00 +0.183 C ATOM 14 C LIG 1 -2.403 0.534 -0.295 0.00 0.00 +0.163 A ATOM 15 N LIG 1 -3.445 0.933 -1.115 0.00 0.00 -0.275 N ATOM 16 C LIG 1 -2.808 1.400 -2.259 0.00 0.00 +0.135 A ATOM 17 C LIG 1 -3.462 1.929 -3.478 0.00 0.00 +0.088 C ATOM 18 N LIG 1 -1.506 1.220 -2.143 0.00 0.00 -0.134 NA ATOM 19 N LIG 1 -1.255 0.669 -0.922 0.00 0.00 -0.132 NA ATOM 20 C LIG 1 -4.792 0.854 -0.744 0.00 0.00 +0.097 A ATOM 21 S LIG 1 -5.912 1.941 -1.380 0.00 0.00 -0.075 S BRANCH 11 22 ATOM 22 C LIG 1 -5.306 -2.517 0.745 0.00 0.00 +0.001 A ATOM 23 C LIG 1 -6.192 -2.894 -0.274 0.00 0.00 +0.011 A ATOM 24 C LIG 1 -6.816 -4.144 -0.230 0.00 0.00 +0.020 A ATOM 25 C LIG 1 -6.546 -5.020 0.822 0.00 0.00 +0.041 A ATOM 26 CL LIG 1 -7.318 -6.556 0.873 0.00 0.00 -0.084 Cl ATOM 27 C LIG 1 -5.651 -4.660 1.828 0.00 0.00 +0.020 A ATOM 28 C LIG 1 -5.026 -3.411 1.787 0.00 0.00 +0.011 A ENDBRANCH 11 22 ENDBRANCH 5 13 ENDBRANCH 1 5 BRANCH 2 29 ATOM 29 C LIG 1 1.424 2.159 3.142 0.00 0.00 +0.123 C BRANCH 29 30 ATOM 30 C LIG 1 2.215 2.663 1.926 0.00 0.00 +0.120 C BRANCH 30 31 ATOM 31 N LIG 1 3.137 1.612 1.474 0.00 0.00 -0.342 N ATOM 32 H LIG 1 4.060 1.685 1.916 0.00 0.00 +0.146 HD BRANCH 31 33 ATOM 33 C LIG 1 3.231 1.282 0.125 0.00 0.00 +0.040 A ATOM 34 C LIG 1 4.423 0.832 -0.431 0.00 0.00 +0.070 A ATOM 35 C LIG 1 5.757 0.720 0.164 0.00 0.00 +0.256 C ATOM 36 N LIG 1 6.596 0.262 -0.817 0.00 0.00 -0.222 N ATOM 37 C LIG 1 5.917 0.015 -1.978 0.00 0.00 +0.255 C ATOM 38 O LIG 1 6.333 -0.452 -3.021 0.00 0.00 -0.270 OA ATOM 39 O LIG 1 6.028 1.019 1.313 0.00 0.00 -0.269 OA ATOM 40 C LIG 1 4.530 0.409 -1.747 0.00 0.00 +0.051 A ATOM 41 C LIG 1 3.450 0.387 -2.603 0.00 0.00 +0.014 A ATOM 42 C LIG 1 2.230 0.811 -2.080 0.00 0.00 +0.003 A ATOM 43 C LIG 1 2.125 1.242 -0.738 0.00 0.00 +0.024 A BRANCH 36 44 ATOM 44 C LIG 1 7.983 -0.097 -0.566 0.00 0.00 +0.171 C ATOM 45 C LIG 1 8.090 -1.614 -0.383 0.00 0.00 +0.240 C ATOM 46 O LIG 1 7.156 -2.330 -0.027 0.00 0.00 -0.273 OA ATOM 47 N LIG 1 9.345 -2.150 -0.569 0.00 0.00 -0.255 N ATOM 48 H LIG 1 9.423 -3.149 -0.433 0.00 0.00 +0.158 HD ATOM 49 C LIG 1 10.476 -1.515 -1.020 0.00 0.00 +0.219 C ATOM 50 O LIG 1 11.528 -2.128 -1.173 0.00 0.00 -0.275 OA ATOM 51 C LIG 1 10.370 -0.024 -1.248 0.00 0.00 +0.098 C ATOM 52 C LIG 1 8.957 0.376 -1.642 0.00 0.00 +0.041 C ENDBRANCH 36 44 ENDBRANCH 31 33 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 2 29 TORSDOF 8