REMARK Name = BDB059968 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.670 0.156 -1.742 0.00 0.00 -0.299 NA ATOM 2 C LIG 1 1.552 -0.631 -2.284 0.00 0.00 +0.100 C ATOM 3 C LIG 1 0.266 0.219 -2.406 0.00 0.00 +0.100 C ATOM 4 N LIG 1 -0.143 0.829 -1.119 0.00 0.00 -0.300 NA ATOM 5 C LIG 1 0.998 1.597 -0.574 0.00 0.00 +0.100 C ATOM 6 C LIG 1 2.282 0.740 -0.451 0.00 0.00 +0.100 C ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 3.953 -0.563 -1.725 0.00 0.00 +0.095 C BRANCH 7 8 ATOM 8 C LIG 1 4.109 -1.833 -0.862 0.00 0.00 +0.092 C BRANCH 8 9 ATOM 9 S LIG 1 4.525 -1.535 0.888 0.00 0.00 -0.087 S BRANCH 9 18 ATOM 10 O LIG 1 8.230 0.633 3.112 0.00 0.00 -0.267 OA ATOM 11 C LIG 1 7.841 0.145 2.057 0.00 0.00 +0.260 A ATOM 12 C LIG 1 8.697 0.083 0.858 0.00 0.00 +0.065 A ATOM 13 C LIG 1 8.160 -0.517 -0.286 0.00 0.00 +0.079 A ATOM 14 C LIG 1 8.950 -0.591 -1.434 0.00 0.00 +0.028 A ATOM 15 C LIG 1 10.250 -0.073 -1.436 0.00 0.00 +0.002 A ATOM 16 C LIG 1 10.770 0.524 -0.286 0.00 0.00 +0.001 A ATOM 17 N LIG 1 6.856 -1.043 -0.322 0.00 0.00 -0.223 NA ATOM 18 C LIG 1 6.152 -0.947 0.753 0.00 0.00 +0.170 A ATOM 19 C LIG 1 9.994 0.604 0.868 0.00 0.00 +0.015 A ATOM 20 N LIG 1 6.587 -0.383 1.911 0.00 0.00 -0.301 N ATOM 21 H LIG 1 5.973 -0.367 2.712 0.00 0.00 +0.171 HD ENDBRANCH 9 18 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 4 22 ATOM 22 C LIG 1 -1.337 1.668 -1.322 0.00 0.00 +0.088 C BRANCH 22 23 ATOM 23 C LIG 1 -1.997 2.087 -0.001 0.00 0.00 +0.056 C BRANCH 23 24 ATOM 24 C LIG 1 -3.248 2.936 -0.236 0.00 0.00 +0.230 C BRANCH 24 25 ATOM 25 O LIG 1 -4.215 2.264 -1.040 0.00 0.00 -0.492 OA BRANCH 25 26 ATOM 26 C LIG 1 -5.116 1.434 -0.438 0.00 0.00 +0.121 A ATOM 27 C LIG 1 -6.056 0.875 -1.305 0.00 0.00 +0.046 A ATOM 28 C LIG 1 -7.039 0.001 -0.830 0.00 0.00 +0.012 A ATOM 29 C LIG 1 -7.106 -0.337 0.529 0.00 0.00 -0.018 A ATOM 30 C LIG 1 -6.154 0.230 1.391 0.00 0.00 +0.012 A ATOM 31 C LIG 1 -5.168 1.105 0.914 0.00 0.00 +0.046 A BRANCH 29 32 ATOM 32 C LIG 1 -8.137 -1.258 1.034 0.00 0.00 -0.018 A ATOM 33 C LIG 1 -8.984 -0.887 2.092 0.00 0.00 +0.008 A ATOM 34 C LIG 1 -9.964 -1.761 2.570 0.00 0.00 +0.001 A ATOM 35 C LIG 1 -10.112 -3.023 2.000 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -9.282 -3.410 0.951 0.00 0.00 +0.001 A ATOM 37 C LIG 1 -8.304 -2.535 0.473 0.00 0.00 +0.008 A ENDBRANCH 29 32 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 4 22 TORSDOF 10