REMARK Name = BDB036593 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.266 -1.008 -1.808 0.00 0.00 +0.142 A ATOM 2 C LIG 1 3.169 -0.686 -0.759 0.00 0.00 +0.078 A ATOM 3 C LIG 1 3.337 0.651 -0.382 0.00 0.00 +0.076 A ATOM 4 C LIG 1 2.579 1.603 -1.060 0.00 0.00 +0.171 A ATOM 5 C LIG 1 1.672 1.329 -2.070 0.00 0.00 +0.068 A ATOM 6 C LIG 1 1.163 2.613 -2.416 0.00 0.00 +0.188 A ATOM 7 N LIG 1 1.750 3.578 -1.699 0.00 0.00 -0.061 NA ATOM 8 O LIG 1 2.625 2.942 -0.842 0.00 0.00 -0.353 OA ATOM 9 C LIG 1 1.521 -0.013 -2.465 0.00 0.00 +0.062 A ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 1.292 -2.743 -3.135 0.00 0.00 +0.277 C ATOM 11 O LIG 1 2.208 -2.353 -2.118 0.00 0.00 -0.493 OA ENDBRANCH 1 11 BRANCH 2 12 ATOM 12 N LIG 1 3.861 -1.760 -0.136 0.00 0.00 -0.297 N ATOM 13 H LIG 1 3.722 -2.608 -0.691 0.00 0.00 +0.154 HD BRANCH 12 14 ATOM 14 C LIG 1 4.532 -1.808 1.038 0.00 0.00 +0.119 A ATOM 15 N LIG 1 5.304 -2.907 1.331 0.00 0.00 -0.264 N ATOM 16 H LIG 1 5.464 -3.719 0.749 0.00 0.00 +0.190 HD ATOM 17 N LIG 1 5.914 -2.852 2.529 0.00 0.00 -0.177 NA ATOM 18 C LIG 1 5.509 -1.680 3.017 0.00 0.00 +0.068 A ATOM 19 C LIG 1 4.640 -0.996 2.145 0.00 0.00 +0.068 A BRANCH 18 20 ATOM 20 C LIG 1 5.930 -1.150 4.413 0.00 0.00 +0.040 C ATOM 21 C LIG 1 6.827 0.059 4.498 0.00 0.00 +0.010 C ATOM 22 C LIG 1 7.362 -1.296 4.857 0.00 0.00 +0.010 C ENDBRANCH 18 20 ENDBRANCH 12 14 ENDBRANCH 2 12 BRANCH 6 23 ATOM 23 N LIG 1 0.213 3.003 -3.352 0.00 0.00 -0.196 N ATOM 24 H LIG 1 0.009 4.001 -3.333 0.00 0.00 +0.175 HD BRANCH 23 25 ATOM 25 S LIG 1 -1.130 2.114 -3.798 0.00 0.00 +0.081 S ATOM 26 O LIG 1 -0.665 0.978 -4.564 0.00 0.00 -0.150 OA ATOM 27 O LIG 1 -2.067 3.043 -4.401 0.00 0.00 -0.150 OA BRANCH 25 28 ATOM 28 C LIG 1 -1.854 1.587 -2.271 0.00 0.00 +0.191 A ATOM 29 C LIG 1 -2.156 0.248 -2.014 0.00 0.00 +0.151 A ATOM 30 C LIG 1 -2.675 -0.137 -0.769 0.00 0.00 +0.054 A ATOM 31 C LIG 1 -2.938 0.811 0.228 0.00 0.00 -0.011 A ATOM 32 C LIG 1 -2.687 2.162 -0.066 0.00 0.00 +0.054 A ATOM 33 C LIG 1 -2.168 2.551 -1.307 0.00 0.00 +0.151 A BRANCH 31 34 ATOM 34 C LIG 1 -3.500 0.463 1.595 0.00 0.00 +0.162 C ATOM 35 O LIG 1 -4.864 0.933 1.607 0.00 0.00 -0.369 OA ATOM 36 C LIG 1 -5.710 0.209 2.510 0.00 0.00 +0.176 C ATOM 37 C LIG 1 -4.967 -0.314 3.749 0.00 0.00 +0.112 C ATOM 38 N LIG 1 -3.848 -1.221 3.421 0.00 0.00 -0.300 NA ATOM 39 C LIG 1 -4.179 -2.620 3.672 0.00 0.00 +0.105 C ATOM 40 C LIG 1 -3.401 -1.024 2.022 0.00 0.00 +0.120 C ENDBRANCH 31 34 BRANCH 29 41 ATOM 41 O LIG 1 -1.921 -0.761 -2.909 0.00 0.00 -0.493 OA ATOM 42 C LIG 1 -3.065 -0.968 -3.742 0.00 0.00 +0.277 C ENDBRANCH 29 41 BRANCH 33 43 ATOM 43 O LIG 1 -1.899 3.874 -1.546 0.00 0.00 -0.493 OA ATOM 44 C LIG 1 -3.077 4.683 -1.480 0.00 0.00 +0.277 C ENDBRANCH 33 43 ENDBRANCH 25 28 ENDBRANCH 23 25 ENDBRANCH 6 23 TORSDOF 10