REMARK Name = LIG001238 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.809 -0.647 -1.342 0.00 0.00 +0.030 C ATOM 2 C LIG 1 -1.773 -0.160 -2.369 0.00 0.00 +0.026 C ATOM 3 C LIG 1 -1.068 1.108 -1.904 0.00 0.00 +0.108 C ATOM 4 N LIG 1 -0.355 0.885 -0.647 0.00 0.00 -0.301 N ATOM 5 C LIG 1 0.802 1.621 -0.406 0.00 0.00 +0.216 C ATOM 6 O LIG 1 1.184 2.502 -1.175 0.00 0.00 -0.276 OA ATOM 7 C LIG 1 -0.931 -0.081 0.290 0.00 0.00 +0.108 C ATOM 8 C LIG 1 -2.436 -0.237 0.097 0.00 0.00 +0.026 C ENDROOT BRANCH 5 9 ATOM 9 C LIG 1 1.565 1.290 0.870 0.00 0.00 +0.096 C BRANCH 9 10 ATOM 10 C LIG 1 2.948 1.941 0.954 0.00 0.00 +0.009 C BRANCH 10 11 ATOM 11 C LIG 1 3.971 1.440 -0.074 0.00 0.00 +0.000 C BRANCH 11 12 ATOM 12 C LIG 1 4.240 -0.068 -0.074 0.00 0.00 +0.000 C BRANCH 12 13 ATOM 13 C LIG 1 4.708 -0.660 1.258 0.00 0.00 +0.002 C BRANCH 13 14 ATOM 14 C LIG 1 6.005 -0.035 1.781 0.00 0.00 +0.019 C BRANCH 14 15 ATOM 15 C LIG 1 6.526 -0.792 3.004 0.00 0.00 +0.101 C BRANCH 15 16 ATOM 16 N LIG 1 7.642 -0.086 3.653 0.00 0.00 -0.344 N ATOM 17 H LIG 1 7.777 -0.488 4.582 0.00 0.00 +0.146 HD BRANCH 16 18 ATOM 18 C LIG 1 8.864 -0.179 2.954 0.00 0.00 +0.028 A ATOM 19 C LIG 1 9.277 0.902 2.164 0.00 0.00 +0.036 A ATOM 20 C LIG 1 10.462 0.771 1.469 0.00 0.00 +0.051 A ATOM 21 C LIG 1 11.155 1.709 0.590 0.00 0.00 +0.255 C ATOM 22 N LIG 1 12.287 1.075 0.151 0.00 0.00 -0.222 N ATOM 23 C LIG 1 12.396 -0.179 0.682 0.00 0.00 +0.254 C ATOM 24 O LIG 1 13.282 -0.997 0.536 0.00 0.00 -0.270 OA ATOM 25 O LIG 1 10.747 2.821 0.315 0.00 0.00 -0.270 OA ATOM 26 C LIG 1 11.220 -0.383 1.524 0.00 0.00 +0.050 A ATOM 27 C LIG 1 10.838 -1.472 2.282 0.00 0.00 +0.015 A ATOM 28 C LIG 1 9.641 -1.361 3.000 0.00 0.00 +0.024 A BRANCH 22 29 ATOM 29 C LIG 1 13.284 1.721 -0.691 0.00 0.00 +0.171 C ATOM 30 C LIG 1 14.555 1.949 0.130 0.00 0.00 +0.240 C ATOM 31 O LIG 1 14.541 2.363 1.289 0.00 0.00 -0.273 OA ATOM 32 N LIG 1 15.743 1.671 -0.494 0.00 0.00 -0.255 N ATOM 33 H LIG 1 16.571 1.877 0.051 0.00 0.00 +0.158 HD ATOM 34 C LIG 1 15.934 0.683 -1.423 0.00 0.00 +0.219 C ATOM 35 O LIG 1 17.063 0.267 -1.671 0.00 0.00 -0.275 OA ATOM 36 C LIG 1 14.701 0.086 -2.051 0.00 0.00 +0.098 C ATOM 37 C LIG 1 13.525 1.046 -2.041 0.00 0.00 +0.041 C ENDBRANCH 22 29 ENDBRANCH 16 18 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 5 9 BRANCH 1 38 ATOM 38 C LIG 1 -3.010 -2.167 -1.477 0.00 0.00 +0.232 C BRANCH 38 39 ATOM 39 O LIG 1 -4.047 -2.641 -0.618 0.00 0.00 -0.492 OA BRANCH 39 43 ATOM 40 C LIG 1 -8.126 -2.401 -1.600 0.00 0.00 -0.037 A ATOM 41 C LIG 1 -7.656 -2.852 -0.353 0.00 0.00 +0.008 A ATOM 42 C LIG 1 -6.287 -2.918 -0.074 0.00 0.00 +0.046 A ATOM 43 C LIG 1 -5.346 -2.534 -1.027 0.00 0.00 +0.121 A ATOM 44 C LIG 1 -5.792 -2.090 -2.269 0.00 0.00 +0.046 A ATOM 45 C LIG 1 -7.165 -2.026 -2.552 0.00 0.00 +0.008 A BRANCH 40 47 ATOM 46 C LIG 1 -10.147 -3.811 -1.910 0.00 0.00 +0.021 C ATOM 47 C LIG 1 -9.649 -2.341 -1.869 0.00 0.00 +0.015 C ATOM 48 C LIG 1 -10.015 -1.730 -3.247 0.00 0.00 +0.021 C BRANCH 47 49 ATOM 49 C LIG 1 -10.363 -1.473 -0.804 0.00 0.00 -0.037 A ATOM 50 C LIG 1 -9.908 -0.164 -0.552 0.00 0.00 +0.008 A ATOM 51 C LIG 1 -10.525 0.661 0.397 0.00 0.00 +0.046 A ATOM 52 C LIG 1 -11.623 0.199 1.115 0.00 0.00 +0.121 A ATOM 53 C LIG 1 -12.088 -1.095 0.875 0.00 0.00 +0.046 A ATOM 54 C LIG 1 -11.470 -1.921 -0.071 0.00 0.00 +0.008 A BRANCH 52 55 ATOM 55 O LIG 1 -12.329 0.888 2.059 0.00 0.00 -0.489 OA BRANCH 55 56 ATOM 56 C LIG 1 -11.965 2.238 2.341 0.00 0.00 +0.261 C BRANCH 56 57 ATOM 57 C LIG 1 -12.591 3.226 1.346 0.00 0.00 +0.166 C BRANCH 57 58 ATOM 58 C LIG 1 -14.114 3.107 1.228 0.00 0.00 +0.143 C ATOM 59 CL LIG 1 -14.935 3.538 2.756 0.00 0.00 -0.123 Cl ENDBRANCH 57 58 BRANCH 57 60 ATOM 60 O LIG 1 -12.214 4.566 1.688 0.00 0.00 -0.387 OA ATOM 61 H LIG 1 -12.754 4.828 2.458 0.00 0.00 +0.210 HD ENDBRANCH 57 60 ENDBRANCH 56 57 ENDBRANCH 55 56 ENDBRANCH 52 55 ENDBRANCH 47 49 ENDBRANCH 40 47 ENDBRANCH 39 43 ENDBRANCH 38 39 ENDBRANCH 1 38 TORSDOF 20