REMARK Name = LIG001813 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -5.311 1.049 1.691 0.00 0.00 +0.250 C ATOM 2 N LIG 1 -4.026 0.824 1.245 0.00 0.00 -0.289 N ATOM 3 C LIG 1 -3.171 1.984 0.867 0.00 0.00 +0.148 C ATOM 4 C LIG 1 -1.968 1.292 0.401 0.00 0.00 +0.034 A ATOM 5 C LIG 1 -2.107 -0.056 0.513 0.00 0.00 +0.060 A ATOM 6 N LIG 1 -0.977 -0.622 0.056 0.00 0.00 -0.278 N ATOM 7 H LIG 1 -0.721 -1.601 -0.031 0.00 0.00 +0.189 HD ATOM 8 N LIG 1 -0.089 0.318 -0.344 0.00 0.00 -0.158 NA ATOM 9 C LIG 1 -0.695 1.499 -0.140 0.00 0.00 +0.152 A ATOM 10 C LIG 1 -3.383 -0.507 1.056 0.00 0.00 +0.163 C ATOM 11 O LIG 1 -5.747 2.203 1.800 0.00 0.00 -0.272 OA ENDROOT BRANCH 9 12 ATOM 12 N LIG 1 -0.172 2.734 -0.442 0.00 0.00 -0.265 N ATOM 13 H LIG 1 -0.808 3.517 -0.396 0.00 0.00 +0.157 HD ATOM 14 C LIG 1 1.037 3.050 -1.011 0.00 0.00 +0.249 C ATOM 15 O LIG 1 1.211 4.181 -1.472 0.00 0.00 -0.270 OA BRANCH 14 16 ATOM 16 C LIG 1 2.168 2.099 -1.051 0.00 0.00 +0.037 A ATOM 17 C LIG 1 2.663 1.515 0.116 0.00 0.00 +0.015 A ATOM 18 C LIG 1 3.785 0.677 0.058 0.00 0.00 +0.024 A ATOM 19 C LIG 1 4.459 0.427 -1.150 0.00 0.00 +0.030 A ATOM 20 C LIG 1 3.938 1.035 -2.308 0.00 0.00 +0.024 A ATOM 21 C LIG 1 2.817 1.874 -2.264 0.00 0.00 +0.015 A BRANCH 19 22 ATOM 22 N LIG 1 5.586 -0.407 -1.249 0.00 0.00 -0.327 N ATOM 23 C LIG 1 5.914 -1.277 -0.101 0.00 0.00 +0.120 C ATOM 24 C LIG 1 7.037 -2.279 -0.468 0.00 0.00 +0.103 C ATOM 25 N LIG 1 8.266 -1.677 -1.031 0.00 0.00 -0.302 NA ATOM 26 C LIG 1 9.030 -0.956 -0.014 0.00 0.00 +0.105 C ATOM 27 C LIG 1 7.884 -0.790 -2.154 0.00 0.00 +0.103 C ATOM 28 C LIG 1 6.777 0.248 -1.844 0.00 0.00 +0.120 C ENDBRANCH 19 22 ENDBRANCH 14 16 ENDBRANCH 9 12 BRANCH 1 29 ATOM 29 C LIG 1 -6.227 -0.162 2.023 0.00 0.00 +0.233 C BRANCH 29 30 ATOM 30 C LIG 1 -6.776 -0.831 0.766 0.00 0.00 -0.010 A ATOM 31 C LIG 1 -6.654 -2.214 0.544 0.00 0.00 +0.006 A ATOM 32 C LIG 1 -7.165 -2.802 -0.614 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -7.824 -2.020 -1.562 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -7.972 -0.650 -1.351 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -7.455 -0.061 -0.195 0.00 0.00 +0.006 A ENDBRANCH 29 30 BRANCH 29 37 ATOM 36 C LIG 1 -6.223 -1.290 4.112 0.00 0.00 +0.195 C ATOM 37 O LIG 1 -5.553 -1.101 2.868 0.00 0.00 -0.366 OA ENDBRANCH 29 37 ENDBRANCH 1 29 TORSDOF 6