REMARK Name = LIG000343 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.740 -1.673 -0.611 0.00 0.00 +0.030 C ATOM 2 C LIG 1 -1.102 -1.930 0.764 0.00 0.00 +0.026 C ATOM 3 C LIG 1 0.416 -1.737 0.672 0.00 0.00 +0.108 C ATOM 4 N LIG 1 0.787 -0.614 -0.189 0.00 0.00 -0.301 N ATOM 5 C LIG 1 2.053 -0.618 -0.765 0.00 0.00 +0.216 C ATOM 6 O LIG 1 2.874 -1.498 -0.504 0.00 0.00 -0.276 OA ATOM 7 C LIG 1 -0.246 0.398 -0.387 0.00 0.00 +0.108 C ATOM 8 C LIG 1 -1.478 -0.216 -1.060 0.00 0.00 +0.026 C ENDROOT BRANCH 1 9 ATOM 9 C LIG 1 -3.229 -2.040 -0.643 0.00 0.00 +0.232 C BRANCH 9 10 ATOM 10 O LIG 1 -3.959 -1.226 0.274 0.00 0.00 -0.492 OA BRANCH 10 14 ATOM 11 C LIG 1 -8.032 -1.995 1.009 0.00 0.00 -0.037 A ATOM 12 C LIG 1 -7.306 -0.985 1.671 0.00 0.00 +0.008 A ATOM 13 C LIG 1 -5.954 -0.758 1.389 0.00 0.00 +0.046 A ATOM 14 C LIG 1 -5.286 -1.526 0.438 0.00 0.00 +0.121 A ATOM 15 C LIG 1 -5.995 -2.510 -0.247 0.00 0.00 +0.046 A ATOM 16 C LIG 1 -7.349 -2.743 0.036 0.00 0.00 +0.008 A BRANCH 11 18 ATOM 17 C LIG 1 -10.182 -3.366 0.532 0.00 0.00 +0.021 C ATOM 18 C LIG 1 -9.512 -2.254 1.383 0.00 0.00 +0.015 C ATOM 19 C LIG 1 -9.510 -2.786 2.842 0.00 0.00 +0.021 C BRANCH 18 20 ATOM 20 C LIG 1 -10.371 -0.982 1.187 0.00 0.00 -0.037 A ATOM 21 C LIG 1 -10.363 -0.317 -0.055 0.00 0.00 +0.008 A ATOM 22 C LIG 1 -11.161 0.812 -0.290 0.00 0.00 +0.046 A ATOM 23 C LIG 1 -11.989 1.303 0.715 0.00 0.00 +0.121 A ATOM 24 C LIG 1 -11.999 0.664 1.954 0.00 0.00 +0.046 A ATOM 25 C LIG 1 -11.206 -0.464 2.189 0.00 0.00 +0.008 A BRANCH 23 26 ATOM 26 O LIG 1 -12.822 2.382 0.621 0.00 0.00 -0.489 OA BRANCH 26 27 ATOM 27 C LIG 1 -12.951 2.996 -0.666 0.00 0.00 +0.261 C BRANCH 27 28 ATOM 28 C LIG 1 -14.016 4.102 -0.573 0.00 0.00 +0.166 C BRANCH 28 29 ATOM 29 C LIG 1 -14.010 5.042 -1.780 0.00 0.00 +0.143 C ATOM 30 CL LIG 1 -14.288 4.171 -3.316 0.00 0.00 -0.123 Cl ENDBRANCH 28 29 BRANCH 28 31 ATOM 31 O LIG 1 -15.328 3.541 -0.410 0.00 0.00 -0.387 OA ATOM 32 H LIG 1 -15.488 2.939 -1.159 0.00 0.00 +0.210 HD ENDBRANCH 28 31 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 18 20 ENDBRANCH 11 18 ENDBRANCH 10 14 ENDBRANCH 9 10 ENDBRANCH 1 9 BRANCH 5 33 ATOM 33 C LIG 1 2.377 0.513 -1.732 0.00 0.00 +0.096 C BRANCH 33 34 ATOM 34 C LIG 1 3.623 0.276 -2.592 0.00 0.00 +0.009 C BRANCH 34 35 ATOM 35 C LIG 1 4.931 0.842 -2.027 0.00 0.00 +0.002 C BRANCH 35 36 ATOM 36 C LIG 1 5.491 0.066 -0.834 0.00 0.00 +0.019 C BRANCH 36 37 ATOM 37 C LIG 1 6.930 0.492 -0.523 0.00 0.00 +0.101 C BRANCH 37 38 ATOM 38 N LIG 1 7.461 -0.330 0.558 0.00 0.00 -0.344 N ATOM 39 H LIG 1 6.803 -0.473 1.322 0.00 0.00 +0.146 HD BRANCH 38 40 ATOM 40 C LIG 1 8.787 -0.216 0.976 0.00 0.00 +0.028 A ATOM 41 C LIG 1 9.780 0.416 0.218 0.00 0.00 +0.036 A ATOM 42 C LIG 1 11.085 0.364 0.674 0.00 0.00 +0.051 A ATOM 43 C LIG 1 12.310 0.891 0.079 0.00 0.00 +0.255 C ATOM 44 N LIG 1 13.336 0.551 0.917 0.00 0.00 -0.222 N ATOM 45 C LIG 1 12.888 -0.196 1.974 0.00 0.00 +0.254 C ATOM 46 O LIG 1 13.529 -0.739 2.853 0.00 0.00 -0.270 OA ATOM 47 O LIG 1 12.356 1.501 -0.972 0.00 0.00 -0.270 OA ATOM 48 C LIG 1 11.437 -0.297 1.832 0.00 0.00 +0.050 A ATOM 49 C LIG 1 10.500 -0.949 2.602 0.00 0.00 +0.015 A ATOM 50 C LIG 1 9.173 -0.908 2.155 0.00 0.00 +0.024 A BRANCH 44 51 ATOM 51 C LIG 1 14.751 0.786 0.653 0.00 0.00 +0.171 C ATOM 52 C LIG 1 14.993 2.269 0.380 0.00 0.00 +0.240 C ATOM 53 O LIG 1 14.702 3.151 1.188 0.00 0.00 -0.273 OA ATOM 54 N LIG 1 15.498 2.596 -0.854 0.00 0.00 -0.255 N ATOM 55 H LIG 1 15.642 3.585 -1.018 0.00 0.00 +0.158 HD ATOM 56 C LIG 1 15.524 1.817 -1.983 0.00 0.00 +0.219 C ATOM 57 O LIG 1 15.815 2.302 -3.074 0.00 0.00 -0.275 OA ATOM 58 C LIG 1 15.128 0.367 -1.825 0.00 0.00 +0.098 C ATOM 59 C LIG 1 15.361 -0.129 -0.411 0.00 0.00 +0.041 C ENDBRANCH 44 51 ENDBRANCH 38 40 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 5 33 TORSDOF 18