REMARK Name = BDB003146 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.414 0.120 -1.147 0.00 0.00 -0.304 N ATOM 2 H LIG 1 0.282 -0.604 -0.444 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 -0.668 0.930 -1.397 0.00 0.00 +0.299 C ATOM 4 O LIG 1 -0.658 1.949 -2.074 0.00 0.00 -0.265 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -1.972 0.459 -0.714 0.00 0.00 +0.299 C ATOM 6 N LIG 1 -3.063 1.241 -1.013 0.00 0.00 -0.307 N ATOM 7 H LIG 1 -2.916 2.003 -1.670 0.00 0.00 +0.149 HD ATOM 8 O LIG 1 -1.966 -0.527 0.009 0.00 0.00 -0.265 OA BRANCH 6 9 ATOM 9 C LIG 1 -4.391 0.942 -0.520 0.00 0.00 +0.109 C BRANCH 9 10 ATOM 10 C LIG 1 -5.074 -0.169 -1.323 0.00 0.00 +0.056 C BRANCH 10 11 ATOM 11 C LIG 1 -6.449 -0.467 -0.819 0.00 0.00 -0.021 A ATOM 12 C LIG 1 -6.784 -1.271 0.318 0.00 0.00 +0.003 A ATOM 13 C LIG 1 -8.174 -1.281 0.430 0.00 0.00 +0.047 A ATOM 14 C LIG 1 -8.848 -1.975 1.442 0.00 0.00 +0.026 A ATOM 15 C LIG 1 -8.075 -2.681 2.369 0.00 0.00 +0.002 A ATOM 16 C LIG 1 -6.685 -2.691 2.284 0.00 0.00 +0.001 A ATOM 17 N LIG 1 -8.667 -0.517 -0.602 0.00 0.00 -0.360 N ATOM 18 H LIG 1 -9.650 -0.352 -0.772 0.00 0.00 +0.165 HD ATOM 19 C LIG 1 -6.027 -1.992 1.265 0.00 0.00 +0.010 A ATOM 20 C LIG 1 -7.640 -0.020 -1.358 0.00 0.00 +0.087 A ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 6 9 ENDBRANCH 3 5 BRANCH 1 21 ATOM 21 C LIG 1 1.759 0.461 -1.590 0.00 0.00 +0.154 C BRANCH 21 23 ATOM 22 N LIG 1 3.711 2.111 -1.150 0.00 0.00 -0.145 NA ATOM 23 C LIG 1 2.387 1.600 -0.772 0.00 0.00 +0.226 C ATOM 24 O LIG 1 2.505 1.242 0.612 0.00 0.00 -0.357 OA ATOM 25 C LIG 1 3.499 2.103 1.188 0.00 0.00 +0.179 C ATOM 26 C LIG 1 4.148 2.859 0.039 0.00 0.00 +0.140 C BRANCH 22 27 ATOM 27 S LIG 1 4.852 1.210 -1.988 0.00 0.00 +0.063 S ATOM 28 O LIG 1 5.984 2.080 -2.238 0.00 0.00 -0.153 OA ATOM 29 O LIG 1 4.196 0.535 -3.086 0.00 0.00 -0.153 OA BRANCH 27 33 ATOM 30 C LIG 1 6.410 -2.004 0.888 0.00 0.00 +0.120 A ATOM 31 C LIG 1 5.413 -2.312 -0.042 0.00 0.00 +0.047 A ATOM 32 C LIG 1 4.927 -1.339 -0.920 0.00 0.00 +0.032 A ATOM 33 C LIG 1 5.419 -0.036 -0.845 0.00 0.00 +0.106 A ATOM 34 C LIG 1 6.450 0.269 0.051 0.00 0.00 +0.032 A ATOM 35 C LIG 1 6.934 -0.711 0.925 0.00 0.00 +0.047 A BRANCH 30 37 ATOM 36 C LIG 1 7.824 -2.801 2.627 0.00 0.00 +0.277 C ATOM 37 O LIG 1 6.791 -3.050 1.682 0.00 0.00 -0.495 OA ENDBRANCH 30 37 ENDBRANCH 27 33 ENDBRANCH 22 27 ENDBRANCH 21 23 ENDBRANCH 1 21 TORSDOF 9