REMARK Name = LIG000636 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.312 0.683 -1.320 0.00 0.00 +0.003 C ATOM 2 C LIG 1 -1.142 1.986 -1.258 0.00 0.00 +0.007 C ATOM 3 C LIG 1 -2.657 1.777 -1.356 0.00 0.00 +0.027 C ATOM 4 C LIG 1 -3.097 0.536 -0.573 0.00 0.00 +0.107 C ATOM 5 C LIG 1 -2.441 -0.743 -1.120 0.00 0.00 +0.027 C ATOM 6 C LIG 1 -1.145 -0.476 -1.893 0.00 0.00 +0.007 C ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 -4.548 0.397 -0.487 0.00 0.00 -0.267 N ATOM 8 N LIG 1 -5.105 0.121 0.714 0.00 0.00 -0.171 NA ATOM 9 C LIG 1 -6.424 0.050 0.474 0.00 0.00 +0.093 A ATOM 10 C LIG 1 -6.666 0.278 -0.913 0.00 0.00 +0.022 A ATOM 11 C LIG 1 -7.895 0.289 -1.558 0.00 0.00 +0.035 A ATOM 12 C LIG 1 -8.983 0.040 -0.679 0.00 0.00 +0.040 A ATOM 13 C LIG 1 -8.803 -0.209 0.758 0.00 0.00 +0.007 A ATOM 14 C LIG 1 -7.492 -0.201 1.346 0.00 0.00 +0.038 A ATOM 15 C LIG 1 -5.453 0.488 -1.508 0.00 0.00 +0.117 A BRANCH 12 16 ATOM 16 N LIG 1 -10.292 0.041 -1.217 0.00 0.00 -0.280 N ATOM 17 H LIG 1 -11.069 -0.118 -0.590 0.00 0.00 +0.155 HD ATOM 18 C LIG 1 -10.720 0.248 -2.517 0.00 0.00 +0.267 C ATOM 19 O LIG 1 -10.042 0.459 -3.513 0.00 0.00 -0.268 OA BRANCH 18 20 ATOM 20 C LIG 1 -12.219 0.193 -2.632 0.00 0.00 +0.126 A ATOM 21 N LIG 1 -12.890 -0.053 -1.468 0.00 0.00 -0.238 NA ATOM 22 C LIG 1 -14.252 -0.102 -1.526 0.00 0.00 +0.144 A ATOM 23 C LIG 1 -14.945 0.091 -2.724 0.00 0.00 +0.032 A ATOM 24 C LIG 1 -14.230 0.339 -3.895 0.00 0.00 +0.004 A ATOM 25 C LIG 1 -12.841 0.391 -3.854 0.00 0.00 +0.033 A BRANCH 22 26 ATOM 26 C LIG 1 -15.044 -0.368 -0.250 0.00 0.00 +0.434 C ATOM 27 F LIG 1 -14.260 -0.589 0.844 0.00 0.00 -0.164 F ATOM 28 F LIG 1 -15.864 0.670 0.081 0.00 0.00 -0.164 F ATOM 29 F LIG 1 -15.854 -1.460 -0.355 0.00 0.00 -0.164 F ENDBRANCH 22 26 ENDBRANCH 18 20 ENDBRANCH 12 16 BRANCH 13 30 ATOM 30 C LIG 1 -9.974 -0.496 1.733 0.00 0.00 +0.087 C ATOM 31 C LIG 1 -10.916 0.707 1.885 0.00 0.00 +0.046 C ATOM 32 C LIG 1 -10.715 -1.797 1.389 0.00 0.00 +0.046 C BRANCH 30 33 ATOM 33 O LIG 1 -9.454 -0.719 3.063 0.00 0.00 -0.384 OA ATOM 34 H LIG 1 -10.204 -0.897 3.654 0.00 0.00 +0.211 HD ENDBRANCH 30 33 ENDBRANCH 13 30 ENDBRANCH 4 7 BRANCH 1 35 ATOM 35 C LIG 1 0.301 0.290 0.050 0.00 0.00 +0.087 C BRANCH 35 37 ATOM 36 C LIG 1 2.410 1.511 -0.083 0.00 0.00 +0.104 C ATOM 37 N LIG 1 1.160 1.324 0.643 0.00 0.00 -0.305 NA BRANCH 37 38 ATOM 38 C LIG 1 1.350 1.146 2.089 0.00 0.00 +0.086 C BRANCH 38 39 ATOM 39 C LIG 1 1.742 -0.226 2.667 0.00 0.00 +0.043 C BRANCH 39 40 ATOM 40 C LIG 1 3.176 -0.669 2.397 0.00 0.00 +0.161 C BRANCH 40 41 ATOM 41 O LIG 1 3.235 -1.415 1.183 0.00 0.00 -0.380 OA BRANCH 41 42 ATOM 42 C LIG 1 4.453 -2.137 1.003 0.00 0.00 +0.161 C BRANCH 42 43 ATOM 43 C LIG 1 5.650 -1.223 0.760 0.00 0.00 +0.047 C BRANCH 43 44 ATOM 44 C LIG 1 6.893 -2.035 0.409 0.00 0.00 +0.104 C BRANCH 44 45 ATOM 45 N LIG 1 8.052 -1.158 0.296 0.00 0.00 -0.343 N ATOM 46 H LIG 1 8.503 -1.195 -0.626 0.00 0.00 +0.146 HD BRANCH 45 47 ATOM 47 C LIG 1 8.975 -1.030 1.330 0.00 0.00 +0.040 A ATOM 48 C LIG 1 10.270 -0.583 1.085 0.00 0.00 +0.070 A ATOM 49 C LIG 1 10.946 -0.292 -0.182 0.00 0.00 +0.256 C ATOM 50 N LIG 1 12.204 0.152 0.128 0.00 0.00 -0.222 N ATOM 51 C LIG 1 12.438 0.081 1.472 0.00 0.00 +0.255 C ATOM 52 O LIG 1 13.464 0.306 2.085 0.00 0.00 -0.270 OA ATOM 53 O LIG 1 10.450 -0.450 -1.284 0.00 0.00 -0.269 OA ATOM 54 C LIG 1 11.193 -0.362 2.094 0.00 0.00 +0.051 A ATOM 55 C LIG 1 10.893 -0.563 3.424 0.00 0.00 +0.014 A ATOM 56 C LIG 1 9.598 -0.989 3.718 0.00 0.00 +0.003 A ATOM 57 C LIG 1 8.655 -1.206 2.687 0.00 0.00 +0.024 A BRANCH 50 58 ATOM 58 C LIG 1 13.219 0.406 -0.883 0.00 0.00 +0.171 C ATOM 59 C LIG 1 14.115 -0.828 -1.026 0.00 0.00 +0.240 C ATOM 60 O LIG 1 13.779 -1.963 -0.693 0.00 0.00 -0.273 OA ATOM 61 N LIG 1 15.335 -0.609 -1.627 0.00 0.00 -0.255 N ATOM 62 H LIG 1 15.922 -1.423 -1.744 0.00 0.00 +0.158 HD ATOM 63 C LIG 1 15.902 0.594 -1.969 0.00 0.00 +0.219 C ATOM 64 O LIG 1 17.025 0.644 -2.465 0.00 0.00 -0.275 OA ATOM 65 C LIG 1 15.053 1.828 -1.768 0.00 0.00 +0.098 C ATOM 66 C LIG 1 14.072 1.645 -0.619 0.00 0.00 +0.041 C ENDBRANCH 50 58 ENDBRANCH 45 47 ENDBRANCH 44 45 ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 35 37 ENDBRANCH 1 35 TORSDOF 18