REMARK Name = LIG001074 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.689 1.639 -0.105 0.00 0.00 +0.030 C ATOM 2 C LIG 1 -2.242 1.743 1.358 0.00 0.00 +0.026 C ATOM 3 C LIG 1 -0.903 2.471 1.453 0.00 0.00 +0.108 C ATOM 4 N LIG 1 0.075 2.011 0.471 0.00 0.00 -0.301 N ATOM 5 C LIG 1 1.300 2.667 0.439 0.00 0.00 +0.216 C ATOM 6 O LIG 1 1.535 3.631 1.169 0.00 0.00 -0.276 OA ATOM 7 C LIG 1 -0.262 0.800 -0.272 0.00 0.00 +0.108 C ATOM 8 C LIG 1 -1.620 0.928 -0.963 0.00 0.00 +0.026 C ENDROOT BRANCH 1 9 ATOM 9 C LIG 1 -4.063 0.968 -0.235 0.00 0.00 +0.232 C BRANCH 9 10 ATOM 10 O LIG 1 -4.000 -0.361 0.303 0.00 0.00 -0.489 OA BRANCH 10 15 ATOM 11 C LIG 1 -7.798 -2.178 0.309 0.00 0.00 -0.034 A ATOM 12 C LIG 1 -6.914 -2.344 -0.771 0.00 0.00 +0.028 A ATOM 13 C LIG 1 -5.651 -1.738 -0.772 0.00 0.00 +0.084 A ATOM 14 CL LIG 1 -4.621 -2.007 -2.134 0.00 0.00 -0.080 Cl ATOM 15 C LIG 1 -5.245 -0.940 0.302 0.00 0.00 +0.157 A ATOM 16 C LIG 1 -6.092 -0.801 1.404 0.00 0.00 +0.084 A ATOM 17 CL LIG 1 -5.622 0.103 2.799 0.00 0.00 -0.080 Cl ATOM 18 C LIG 1 -7.354 -1.402 1.401 0.00 0.00 +0.028 A BRANCH 11 19 ATOM 19 C LIG 1 -9.215 -2.803 0.344 0.00 0.00 +0.015 C ATOM 20 C LIG 1 -9.199 -3.889 1.452 0.00 0.00 +0.021 C ATOM 21 C LIG 1 -9.605 -3.544 -0.963 0.00 0.00 +0.021 C BRANCH 19 25 ATOM 22 C LIG 1 -12.188 0.374 0.901 0.00 0.00 +0.120 A ATOM 23 C LIG 1 -11.306 0.402 -0.174 0.00 0.00 +0.046 A ATOM 24 C LIG 1 -10.365 -0.622 -0.339 0.00 0.00 +0.008 A ATOM 25 C LIG 1 -10.278 -1.701 0.565 0.00 0.00 -0.037 A ATOM 26 C LIG 1 -11.177 -1.711 1.642 0.00 0.00 +0.008 A ATOM 27 C LIG 1 -12.116 -0.685 1.805 0.00 0.00 +0.046 A BRANCH 22 29 ATOM 28 C LIG 1 -13.287 2.382 0.263 0.00 0.00 +0.277 C ATOM 29 O LIG 1 -13.148 1.306 1.182 0.00 0.00 -0.495 OA ENDBRANCH 22 29 ENDBRANCH 19 25 ENDBRANCH 11 19 ENDBRANCH 10 15 ENDBRANCH 9 10 ENDBRANCH 1 9 BRANCH 5 30 ATOM 30 C LIG 1 2.337 2.155 -0.553 0.00 0.00 +0.096 C BRANCH 30 31 ATOM 31 C LIG 1 3.640 2.960 -0.531 0.00 0.00 +0.011 C BRANCH 31 32 ATOM 32 C LIG 1 4.525 2.609 0.672 0.00 0.00 +0.019 C BRANCH 32 33 ATOM 33 C LIG 1 5.696 3.578 0.849 0.00 0.00 +0.101 C BRANCH 33 34 ATOM 34 N LIG 1 6.601 3.576 -0.296 0.00 0.00 -0.344 N ATOM 35 H LIG 1 6.201 4.002 -1.127 0.00 0.00 +0.146 HD BRANCH 34 36 ATOM 36 C LIG 1 7.501 2.550 -0.558 0.00 0.00 +0.028 A ATOM 37 C LIG 1 7.899 1.608 0.400 0.00 0.00 +0.036 A ATOM 38 C LIG 1 8.864 0.682 0.048 0.00 0.00 +0.051 A ATOM 39 C LIG 1 9.465 -0.398 0.827 0.00 0.00 +0.255 C ATOM 40 N LIG 1 10.363 -1.026 0.005 0.00 0.00 -0.222 N ATOM 41 C LIG 1 10.439 -0.409 -1.215 0.00 0.00 +0.254 C ATOM 42 O LIG 1 11.169 -0.655 -2.155 0.00 0.00 -0.270 OA ATOM 43 O LIG 1 9.178 -0.659 1.979 0.00 0.00 -0.270 OA ATOM 44 C LIG 1 9.458 0.674 -1.198 0.00 0.00 +0.050 A ATOM 45 C LIG 1 9.124 1.597 -2.162 0.00 0.00 +0.015 A ATOM 46 C LIG 1 8.145 2.541 -1.824 0.00 0.00 +0.024 A BRANCH 40 47 ATOM 47 C LIG 1 11.266 -2.066 0.473 0.00 0.00 +0.171 C ATOM 48 C LIG 1 12.634 -1.449 0.785 0.00 0.00 +0.240 C ATOM 49 O LIG 1 12.809 -0.258 1.036 0.00 0.00 -0.273 OA ATOM 50 N LIG 1 13.687 -2.334 0.839 0.00 0.00 -0.255 N ATOM 51 H LIG 1 14.589 -1.932 1.058 0.00 0.00 +0.158 HD ATOM 52 C LIG 1 13.691 -3.663 0.491 0.00 0.00 +0.219 C ATOM 53 O LIG 1 14.725 -4.324 0.528 0.00 0.00 -0.275 OA ATOM 54 C LIG 1 12.356 -4.272 0.128 0.00 0.00 +0.098 C ATOM 55 C LIG 1 11.425 -3.239 -0.491 0.00 0.00 +0.041 C ENDBRANCH 40 47 ENDBRANCH 34 36 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 5 30 TORSDOF 13