REMARK Name = BDB036651 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.319 2.281 1.039 0.00 0.00 +0.142 A ATOM 2 C LIG 1 2.971 1.107 0.568 0.00 0.00 +0.078 A ATOM 3 C LIG 1 2.369 0.328 -0.432 0.00 0.00 +0.076 A ATOM 4 C LIG 1 1.137 0.764 -0.914 0.00 0.00 +0.171 A ATOM 5 C LIG 1 0.481 1.899 -0.481 0.00 0.00 +0.068 A ATOM 6 C LIG 1 -0.712 1.917 -1.252 0.00 0.00 +0.188 A ATOM 7 N LIG 1 -0.766 0.874 -2.086 0.00 0.00 -0.061 NA ATOM 8 O LIG 1 0.392 0.150 -1.869 0.00 0.00 -0.353 OA ATOM 9 C LIG 1 1.075 2.684 0.524 0.00 0.00 +0.062 A ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 2.478 4.214 2.441 0.00 0.00 +0.277 C ATOM 11 O LIG 1 2.996 2.953 2.035 0.00 0.00 -0.493 OA ENDBRANCH 1 11 BRANCH 2 12 ATOM 12 N LIG 1 4.245 0.796 1.112 0.00 0.00 -0.297 N ATOM 13 H LIG 1 4.354 1.231 2.031 0.00 0.00 +0.154 HD BRANCH 12 14 ATOM 14 C LIG 1 5.225 -0.007 0.642 0.00 0.00 +0.119 A ATOM 15 N LIG 1 5.428 -0.278 -0.686 0.00 0.00 -0.264 N ATOM 16 H LIG 1 4.906 0.081 -1.476 0.00 0.00 +0.190 HD ATOM 17 N LIG 1 6.478 -1.085 -0.926 0.00 0.00 -0.177 NA ATOM 18 C LIG 1 6.981 -1.294 0.292 0.00 0.00 +0.068 A ATOM 19 C LIG 1 6.261 -0.628 1.301 0.00 0.00 +0.068 A BRANCH 18 20 ATOM 20 C LIG 1 8.243 -2.156 0.546 0.00 0.00 +0.040 C ATOM 21 C LIG 1 8.338 -3.523 -0.082 0.00 0.00 +0.010 C ATOM 22 C LIG 1 8.133 -3.394 1.399 0.00 0.00 +0.010 C ENDBRANCH 18 20 ENDBRANCH 12 14 ENDBRANCH 2 12 BRANCH 6 23 ATOM 23 N LIG 1 -1.700 2.885 -1.139 0.00 0.00 -0.196 N ATOM 24 H LIG 1 -1.690 3.523 -0.350 0.00 0.00 +0.175 HD BRANCH 23 25 ATOM 25 S LIG 1 -3.216 2.761 -1.845 0.00 0.00 +0.081 S ATOM 26 O LIG 1 -3.014 2.743 -3.278 0.00 0.00 -0.150 OA ATOM 27 O LIG 1 -4.015 3.807 -1.232 0.00 0.00 -0.150 OA BRANCH 25 28 ATOM 28 C LIG 1 -3.856 1.219 -1.260 0.00 0.00 +0.191 A ATOM 29 C LIG 1 -4.410 0.279 -2.128 0.00 0.00 +0.151 A ATOM 30 C LIG 1 -4.893 -0.941 -1.628 0.00 0.00 +0.059 A ATOM 31 C LIG 1 -4.807 -1.271 -0.264 0.00 0.00 +0.026 A ATOM 32 C LIG 1 -4.252 -0.304 0.593 0.00 0.00 +0.059 A ATOM 33 C LIG 1 -3.812 0.936 0.110 0.00 0.00 +0.151 A BRANCH 31 34 ATOM 34 C LIG 1 -5.290 -2.569 0.249 0.00 0.00 +0.160 A ATOM 35 N LIG 1 -5.228 -2.785 1.579 0.00 0.00 -0.236 NA ATOM 36 C LIG 1 -5.674 -3.977 2.017 0.00 0.00 +0.114 A ATOM 37 C LIG 1 -6.175 -4.952 1.190 0.00 0.00 +0.039 A ATOM 38 C LIG 1 -6.197 -4.637 -0.147 0.00 0.00 +0.114 A ATOM 39 N LIG 1 -5.765 -3.462 -0.642 0.00 0.00 -0.236 NA ENDBRANCH 31 34 BRANCH 29 40 ATOM 40 O LIG 1 -4.610 0.556 -3.452 0.00 0.00 -0.493 OA ATOM 41 C LIG 1 -3.738 -0.213 -4.283 0.00 0.00 +0.277 C ENDBRANCH 29 40 BRANCH 33 42 ATOM 42 O LIG 1 -3.284 1.843 0.997 0.00 0.00 -0.493 OA ATOM 43 C LIG 1 -4.298 2.358 1.865 0.00 0.00 +0.277 C ENDBRANCH 33 42 ENDBRANCH 25 28 ENDBRANCH 23 25 ENDBRANCH 6 23 TORSDOF 10