REMARK Name = LIG000036 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.761 -0.283 -0.805 0.00 0.00 +0.175 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.097 -0.992 0.392 0.00 0.00 +0.112 C BRANCH 2 6 ATOM 3 N LIG 1 -4.178 -0.135 0.145 0.00 0.00 -0.326 N ATOM 4 C LIG 1 -3.314 0.589 1.118 0.00 0.00 +0.120 C ATOM 5 C LIG 1 -1.815 0.510 0.753 0.00 0.00 +0.103 C ATOM 6 N LIG 1 -1.360 -0.880 0.579 0.00 0.00 -0.297 NA ATOM 7 C LIG 1 -2.143 -1.488 -0.505 0.00 0.00 +0.103 C ATOM 8 C LIG 1 -3.661 -1.486 -0.199 0.00 0.00 +0.120 C BRANCH 3 12 ATOM 9 C LIG 1 -8.381 0.121 0.669 0.00 0.00 +0.125 A ATOM 10 N LIG 1 -7.857 -0.875 -0.060 0.00 0.00 -0.238 NA ATOM 11 C LIG 1 -6.503 -0.921 -0.209 0.00 0.00 +0.136 A ATOM 12 C LIG 1 -5.572 -0.033 0.342 0.00 0.00 +0.048 A ATOM 13 C LIG 1 -6.165 1.008 1.063 0.00 0.00 +0.028 A ATOM 14 C LIG 1 -7.555 1.084 1.234 0.00 0.00 +0.045 A BRANCH 9 15 ATOM 15 N LIG 1 -9.761 0.228 0.892 0.00 0.00 -0.268 N ATOM 16 H LIG 1 -10.119 1.144 0.667 0.00 0.00 +0.156 HD BRANCH 15 25 ATOM 17 C LIG 1 -15.121 -2.748 -0.657 0.00 0.00 +0.085 A ATOM 18 C LIG 1 -15.318 -1.269 -0.654 0.00 0.00 +0.264 A ATOM 19 O LIG 1 -16.442 -0.824 -0.887 0.00 0.00 -0.267 OA ATOM 20 N LIG 1 -14.219 -0.465 -0.384 0.00 0.00 -0.289 N ATOM 21 C LIG 1 -12.956 -1.027 -0.044 0.00 0.00 +0.149 A ATOM 22 C LIG 1 -12.816 -2.405 -0.016 0.00 0.00 +0.040 A ATOM 23 C LIG 1 -11.549 -2.832 0.329 0.00 0.00 +0.126 A ATOM 24 N LIG 1 -10.524 -2.014 0.631 0.00 0.00 -0.222 NA ATOM 25 C LIG 1 -10.744 -0.701 0.562 0.00 0.00 +0.222 A ATOM 26 N LIG 1 -11.940 -0.184 0.250 0.00 0.00 -0.196 NA ATOM 27 C LIG 1 -13.939 -3.308 -0.329 0.00 0.00 -0.023 A ATOM 28 C LIG 1 -13.687 -4.793 -0.243 0.00 0.00 +0.045 C BRANCH 20 29 ATOM 29 C LIG 1 -14.364 1.001 -0.354 0.00 0.00 +0.092 C ATOM 30 C LIG 1 -14.983 1.618 -1.628 0.00 0.00 +0.025 C ATOM 31 C LIG 1 -16.203 2.404 -1.160 0.00 0.00 +0.002 C ATOM 32 C LIG 1 -15.890 2.759 0.284 0.00 0.00 +0.002 C ATOM 33 C LIG 1 -15.230 1.497 0.815 0.00 0.00 +0.025 C ENDBRANCH 20 29 BRANCH 17 35 ATOM 34 C LIG 1 -17.576 -3.429 -0.277 0.00 0.00 +0.092 C ATOM 35 C LIG 1 -16.282 -3.615 -1.028 0.00 0.00 +0.166 C ATOM 36 O LIG 1 -16.174 -4.460 -1.918 0.00 0.00 -0.292 OA ENDBRANCH 17 35 ENDBRANCH 15 25 ENDBRANCH 9 15 ENDBRANCH 3 12 ENDBRANCH 2 6 ENDBRANCH 1 2 BRANCH 1 37 ATOM 37 O LIG 1 0.760 1.130 -0.610 0.00 0.00 -0.375 OA BRANCH 37 38 ATOM 38 C LIG 1 1.536 1.818 -1.593 0.00 0.00 +0.200 C BRANCH 38 39 ATOM 39 C LIG 1 1.335 3.326 -1.429 0.00 0.00 +0.257 C BRANCH 39 40 ATOM 40 O LIG 1 1.807 3.793 -0.160 0.00 0.00 -0.490 OA BRANCH 40 41 ATOM 41 C LIG 1 3.155 3.957 -0.014 0.00 0.00 +0.121 A ATOM 42 C LIG 1 4.006 4.482 -0.983 0.00 0.00 +0.046 A ATOM 43 C LIG 1 5.365 4.662 -0.697 0.00 0.00 +0.008 A ATOM 44 C LIG 1 5.887 4.333 0.563 0.00 0.00 -0.033 A ATOM 45 C LIG 1 5.016 3.816 1.531 0.00 0.00 +0.008 A ATOM 46 C LIG 1 3.662 3.635 1.245 0.00 0.00 +0.046 A BRANCH 44 47 ATOM 47 C LIG 1 7.347 4.575 0.883 0.00 0.00 +0.119 C BRANCH 47 48 ATOM 48 N LIG 1 8.259 3.437 0.732 0.00 0.00 -0.298 NA ATOM 49 C LIG 1 8.457 3.007 -0.654 0.00 0.00 +0.085 C ATOM 50 C LIG 1 9.196 1.663 -0.769 0.00 0.00 +0.023 C ATOM 51 C LIG 1 10.100 1.429 0.447 0.00 0.00 +0.021 C ATOM 52 C LIG 1 9.266 1.438 1.743 0.00 0.00 +0.023 C ATOM 53 C LIG 1 8.015 2.323 1.638 0.00 0.00 +0.085 C BRANCH 51 54 ATOM 54 C LIG 1 10.957 0.179 0.331 0.00 0.00 -0.044 A ATOM 55 C LIG 1 12.352 0.286 0.495 0.00 0.00 +0.009 A ATOM 56 C LIG 1 13.127 -0.856 0.388 0.00 0.00 -0.018 A ATOM 57 C LIG 1 14.606 -1.016 0.511 0.00 0.00 +0.144 C ATOM 58 N LIG 1 14.786 -2.449 0.310 0.00 0.00 -0.282 N ATOM 59 C LIG 1 13.590 -3.097 0.043 0.00 0.00 +0.248 C ATOM 60 O LIG 1 13.424 -4.266 -0.249 0.00 0.00 -0.270 OA ATOM 61 C LIG 1 12.531 -2.086 0.126 0.00 0.00 +0.042 A ATOM 62 C LIG 1 11.169 -2.235 -0.034 0.00 0.00 +0.013 A ATOM 63 C LIG 1 10.379 -1.088 0.073 0.00 0.00 +0.004 A BRANCH 58 64 ATOM 64 C LIG 1 16.083 -3.084 0.097 0.00 0.00 +0.163 C ATOM 65 C LIG 1 17.219 -2.550 0.986 0.00 0.00 +0.240 C ATOM 66 O LIG 1 17.047 -1.907 2.019 0.00 0.00 -0.273 OA ATOM 67 N LIG 1 18.496 -2.858 0.574 0.00 0.00 -0.255 N ATOM 68 H LIG 1 19.236 -2.487 1.155 0.00 0.00 +0.158 HD ATOM 69 C LIG 1 18.883 -3.244 -0.683 0.00 0.00 +0.219 C ATOM 70 O LIG 1 20.061 -3.200 -1.025 0.00 0.00 -0.275 OA ATOM 71 C LIG 1 17.793 -3.744 -1.599 0.00 0.00 +0.098 C ATOM 72 C LIG 1 16.498 -2.982 -1.373 0.00 0.00 +0.041 C ENDBRANCH 58 64 ENDBRANCH 51 54 ENDBRANCH 47 48 ENDBRANCH 44 47 ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 1 37 TORSDOF 16