REMARK Name = BDB043911 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.443 1.219 0.496 0.00 0.00 +0.102 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 1.272 1.422 -1.284 0.00 0.00 +0.223 C ATOM 3 N LIG 1 0.777 1.806 -0.056 0.00 0.00 -0.309 N ATOM 4 H LIG 1 0.995 2.743 0.264 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 0.841 0.455 -1.909 0.00 0.00 -0.275 OA BRANCH 2 6 ATOM 6 C LIG 1 2.417 2.278 -1.797 0.00 0.00 +0.164 C BRANCH 6 7 ATOM 7 S LIG 1 3.969 1.836 -0.953 0.00 0.00 -0.150 S BRANCH 7 8 ATOM 8 C LIG 1 4.325 0.257 -1.824 0.00 0.00 +0.092 C BRANCH 8 9 ATOM 9 C LIG 1 5.240 -0.697 -1.020 0.00 0.00 +0.087 C BRANCH 9 11 ATOM 10 C LIG 1 7.486 0.171 -1.604 0.00 0.00 +0.214 C ATOM 11 N LIG 1 6.506 -0.056 -0.661 0.00 0.00 -0.311 N ATOM 12 H LIG 1 6.508 0.520 0.172 0.00 0.00 +0.149 HD ATOM 13 O LIG 1 7.420 -0.245 -2.756 0.00 0.00 -0.276 OA BRANCH 10 14 ATOM 14 C LIG 1 8.666 0.956 -1.055 0.00 0.00 +0.098 C BRANCH 14 16 ATOM 15 C LIG 1 10.910 1.978 -1.528 0.00 0.00 +0.008 C ATOM 16 C LIG 1 9.590 1.516 -2.146 0.00 0.00 -0.008 C ATOM 17 C LIG 1 8.929 2.682 -2.886 0.00 0.00 +0.008 C ENDBRANCH 14 16 ENDBRANCH 10 14 ENDBRANCH 9 11 BRANCH 9 18 ATOM 18 C LIG 1 4.515 -1.261 0.223 0.00 0.00 +0.058 C BRANCH 18 19 ATOM 19 C LIG 1 5.276 -2.357 0.936 0.00 0.00 -0.046 A ATOM 20 C LIG 1 5.487 -3.598 0.318 0.00 0.00 +0.004 A ATOM 21 C LIG 1 6.185 -4.608 0.982 0.00 0.00 +0.000 A ATOM 22 C LIG 1 6.674 -4.391 2.268 0.00 0.00 +0.000 A ATOM 23 C LIG 1 6.465 -3.165 2.894 0.00 0.00 +0.000 A ATOM 24 C LIG 1 5.769 -2.151 2.232 0.00 0.00 +0.004 A ENDBRANCH 18 19 ENDBRANCH 9 18 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 6 7 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 25 ATOM 25 C LIG 1 -1.668 1.941 -0.141 0.00 0.00 +0.143 C BRANCH 25 26 ATOM 26 O LIG 1 -1.597 3.344 0.178 0.00 0.00 -0.389 OA ATOM 27 H LIG 1 -2.265 3.776 -0.395 0.00 0.00 +0.210 HD ENDBRANCH 25 26 BRANCH 25 28 ATOM 28 C LIG 1 -3.010 1.380 0.338 0.00 0.00 +0.129 C BRANCH 28 29 ATOM 29 C LIG 1 -4.161 1.927 -0.480 0.00 0.00 +0.216 C ATOM 30 N LIG 1 -5.413 1.439 -0.236 0.00 0.00 -0.304 N ATOM 31 H LIG 1 -6.137 1.887 -0.786 0.00 0.00 +0.149 HD ATOM 32 O LIG 1 -4.018 2.805 -1.330 0.00 0.00 -0.276 OA BRANCH 30 33 ATOM 33 C LIG 1 -5.799 0.432 0.760 0.00 0.00 +0.159 C BRANCH 33 34 ATOM 34 C LIG 1 -5.547 -0.992 0.224 0.00 0.00 +0.234 C ATOM 35 N LIG 1 -5.660 -1.129 -1.139 0.00 0.00 -0.310 N ATOM 36 H LIG 1 -5.872 -0.310 -1.692 0.00 0.00 +0.149 HD ATOM 37 O LIG 1 -5.361 -1.937 0.987 0.00 0.00 -0.274 OA BRANCH 35 38 ATOM 38 C LIG 1 -5.608 -2.415 -1.795 0.00 0.00 +0.139 C BRANCH 38 39 ATOM 39 C LIG 1 -6.996 -2.967 -1.998 0.00 0.00 -0.030 A ATOM 40 C LIG 1 -7.670 -2.787 -3.214 0.00 0.00 +0.005 A ATOM 41 C LIG 1 -8.961 -3.289 -3.388 0.00 0.00 +0.000 A ATOM 42 C LIG 1 -9.593 -3.971 -2.349 0.00 0.00 +0.000 A ATOM 43 C LIG 1 -8.934 -4.153 -1.134 0.00 0.00 +0.000 A ATOM 44 C LIG 1 -7.644 -3.651 -0.958 0.00 0.00 +0.005 A ENDBRANCH 38 39 ENDBRANCH 35 38 ENDBRANCH 33 34 BRANCH 33 45 ATOM 45 C LIG 1 -7.282 0.574 1.138 0.00 0.00 +0.034 C BRANCH 45 46 ATOM 46 C LIG 1 -7.539 1.573 2.288 0.00 0.00 -0.015 C ATOM 47 C LIG 1 -7.037 2.986 1.995 0.00 0.00 +0.007 C ATOM 48 C LIG 1 -9.036 1.616 2.612 0.00 0.00 +0.007 C ENDBRANCH 45 46 ENDBRANCH 33 45 ENDBRANCH 30 33 ENDBRANCH 28 29 ENDBRANCH 25 28 ENDBRANCH 1 25 BRANCH 1 49 ATOM 49 C LIG 1 -0.430 1.297 2.040 0.00 0.00 +0.028 C BRANCH 49 50 ATOM 50 C LIG 1 0.667 0.497 2.781 0.00 0.00 -0.015 C ATOM 51 C LIG 1 2.039 1.167 2.740 0.00 0.00 +0.007 C ATOM 52 C LIG 1 0.768 -0.954 2.318 0.00 0.00 +0.007 C ENDBRANCH 49 50 ENDBRANCH 1 49 TORSDOF 22