REMARK Name = LIG000454 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.212 -0.231 -0.125 0.00 0.00 +0.001 A ATOM 2 C LIG 1 -0.915 -1.310 -0.964 0.00 0.00 +0.010 A ATOM 3 C LIG 1 0.276 -2.024 -0.797 0.00 0.00 +0.009 A ATOM 4 C LIG 1 1.189 -1.685 0.215 0.00 0.00 -0.018 A ATOM 5 C LIG 1 0.865 -0.613 1.064 0.00 0.00 +0.009 A ATOM 6 C LIG 1 -0.325 0.105 0.903 0.00 0.00 +0.010 A ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 -0.913 5.423 -0.044 0.00 0.00 +0.052 C ATOM 8 C LIG 1 -1.725 4.176 0.103 0.00 0.00 -0.008 A ATOM 9 C LIG 1 -1.507 2.932 -0.474 0.00 0.00 -0.029 A ATOM 10 C LIG 1 -0.373 2.644 -1.412 0.00 0.00 +0.045 C ATOM 11 C LIG 1 -2.509 1.962 -0.048 0.00 0.00 +0.035 A ATOM 12 C LIG 1 -2.493 0.513 -0.323 0.00 0.00 +0.076 C ATOM 13 N LIG 1 -3.530 -0.161 -0.691 0.00 0.00 -0.271 NA ATOM 14 C LIG 1 -4.824 0.506 -0.882 0.00 0.00 +0.183 C ATOM 15 C LIG 1 -5.335 1.003 0.436 0.00 0.00 +0.163 A ATOM 16 N LIG 1 -4.702 2.031 1.114 0.00 0.00 -0.275 N ATOM 17 C LIG 1 -5.557 2.307 2.174 0.00 0.00 +0.135 A ATOM 18 C LIG 1 -5.347 3.317 3.237 0.00 0.00 +0.088 C ATOM 19 N LIG 1 -6.569 1.460 2.155 0.00 0.00 -0.134 NA ATOM 20 N LIG 1 -6.427 0.641 1.074 0.00 0.00 -0.132 NA ATOM 21 C LIG 1 -3.488 2.593 0.704 0.00 0.00 +0.097 A ATOM 22 S LIG 1 -3.133 4.201 1.064 0.00 0.00 -0.075 S BRANCH 14 23 ATOM 23 C LIG 1 -5.782 -0.520 -1.502 0.00 0.00 +0.130 C BRANCH 23 24 ATOM 24 C LIG 1 -7.010 0.153 -2.097 0.00 0.00 +0.218 C ATOM 25 N LIG 1 -8.086 -0.671 -2.429 0.00 0.00 -0.308 N ATOM 26 C LIG 1 -8.184 -2.062 -2.015 0.00 0.00 +0.131 C ATOM 27 C LIG 1 -9.330 -0.034 -2.828 0.00 0.00 +0.131 C ATOM 28 O LIG 1 -7.020 1.363 -2.333 0.00 0.00 -0.276 OA ENDBRANCH 23 24 ENDBRANCH 14 23 ENDBRANCH 1 12 BRANCH 4 29 ATOM 29 C LIG 1 2.447 -2.433 0.387 0.00 0.00 -0.016 A ATOM 30 C LIG 1 3.684 -1.756 0.450 0.00 0.00 +0.034 A ATOM 31 C LIG 1 4.885 -2.451 0.615 0.00 0.00 +0.070 A ATOM 32 C LIG 1 4.839 -3.846 0.713 0.00 0.00 +0.145 A ATOM 33 F LIG 1 5.978 -4.540 0.871 0.00 0.00 -0.204 F ATOM 34 C LIG 1 3.637 -4.540 0.653 0.00 0.00 +0.041 A ATOM 35 C LIG 1 2.445 -3.834 0.492 0.00 0.00 +0.011 A BRANCH 31 36 ATOM 36 N LIG 1 6.155 -1.842 0.690 0.00 0.00 -0.279 N ATOM 37 H LIG 1 6.944 -2.482 0.801 0.00 0.00 +0.155 HD ATOM 38 C LIG 1 6.466 -0.499 0.642 0.00 0.00 +0.253 C ATOM 39 O LIG 1 5.662 0.419 0.527 0.00 0.00 -0.270 OA BRANCH 38 40 ATOM 40 C LIG 1 7.888 -0.217 0.746 0.00 0.00 +0.101 A ATOM 41 C LIG 1 8.938 -1.107 0.887 0.00 0.00 +0.168 A ATOM 42 N LIG 1 10.104 -0.335 0.941 0.00 0.00 -0.221 N ATOM 43 C LIG 1 11.347 -0.944 1.082 0.00 0.00 +0.116 A ATOM 44 C LIG 1 11.443 -2.277 1.167 0.00 0.00 +0.039 A ATOM 45 C LIG 1 10.148 -3.010 1.100 0.00 0.00 +0.114 A ATOM 46 N LIG 1 9.838 0.988 0.842 0.00 0.00 -0.173 NA ATOM 47 N LIG 1 8.968 -2.478 0.969 0.00 0.00 -0.235 NA ATOM 48 C LIG 1 8.510 1.048 0.726 0.00 0.00 +0.150 A ENDBRANCH 38 40 ENDBRANCH 31 36 ENDBRANCH 4 29 TORSDOF 6