REMARK Name = BDB001589 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.323 -1.169 -1.258 0.00 0.00 +0.163 C ATOM 2 C LIG 1 2.256 -2.285 -0.761 0.00 0.00 +0.034 C ATOM 3 C LIG 1 2.244 -2.461 0.772 0.00 0.00 +0.009 C ATOM 4 C LIG 1 0.858 -2.528 1.417 0.00 0.00 +0.023 C ATOM 5 C LIG 1 -0.168 -3.217 0.530 0.00 0.00 +0.077 C ATOM 6 C LIG 1 -1.358 -3.755 1.329 0.00 0.00 +0.025 C ATOM 7 C LIG 1 -2.423 -3.905 0.251 0.00 0.00 +0.034 C ATOM 8 C LIG 1 -2.234 -2.630 -0.578 0.00 0.00 +0.162 C ATOM 9 N LIG 1 -0.788 -2.337 -0.463 0.00 0.00 -0.285 N ATOM 10 C LIG 1 -0.165 -1.555 -1.410 0.00 0.00 +0.237 C ATOM 11 O LIG 1 -0.850 -0.985 -2.270 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 13 ATOM 12 C LIG 1 2.258 1.079 -0.742 0.00 0.00 +0.230 C ATOM 13 N LIG 1 1.377 0.058 -0.463 0.00 0.00 -0.302 N ATOM 14 H LIG 1 0.614 0.238 0.180 0.00 0.00 +0.150 HD ATOM 15 O LIG 1 3.129 0.982 -1.603 0.00 0.00 -0.274 OA BRANCH 12 16 ATOM 16 C LIG 1 2.109 2.323 0.164 0.00 0.00 +0.137 C BRANCH 16 17 ATOM 17 N LIG 1 3.276 3.210 -0.016 0.00 0.00 -0.320 NA ATOM 18 H LIG 1 4.120 2.637 0.047 0.00 0.00 +0.119 HD ATOM 19 H LIG 1 3.281 3.522 -0.992 0.00 0.00 +0.119 HD ENDBRANCH 16 17 BRANCH 16 21 ATOM 20 C LIG 1 0.537 4.197 0.864 0.00 0.00 +0.006 C ATOM 21 C LIG 1 0.802 3.072 -0.128 0.00 0.00 +0.024 C ENDBRANCH 16 21 ENDBRANCH 12 16 ENDBRANCH 1 13 BRANCH 8 22 ATOM 22 C LIG 1 -3.160 -1.494 -0.068 0.00 0.00 +0.234 C ATOM 23 N LIG 1 -2.746 -0.219 -0.388 0.00 0.00 -0.303 N ATOM 24 H LIG 1 -2.077 -0.152 -1.151 0.00 0.00 +0.150 HD ATOM 25 O LIG 1 -4.243 -1.720 0.469 0.00 0.00 -0.274 OA BRANCH 23 26 ATOM 26 C LIG 1 -3.591 0.942 -0.134 0.00 0.00 +0.134 C BRANCH 26 27 ATOM 27 C LIG 1 -3.556 1.294 1.353 0.00 0.00 -0.023 A ATOM 28 C LIG 1 -4.755 1.549 2.039 0.00 0.00 +0.006 A ATOM 29 C LIG 1 -4.743 1.889 3.393 0.00 0.00 +0.000 A ATOM 30 C LIG 1 -3.534 1.980 4.080 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -2.335 1.734 3.414 0.00 0.00 +0.000 A ATOM 32 C LIG 1 -2.345 1.392 2.060 0.00 0.00 +0.006 A ENDBRANCH 26 27 BRANCH 26 33 ATOM 33 C LIG 1 -3.233 2.090 -1.085 0.00 0.00 -0.023 A ATOM 34 C LIG 1 -3.133 1.834 -2.468 0.00 0.00 +0.006 A ATOM 35 C LIG 1 -2.821 2.849 -3.375 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -2.623 4.149 -2.922 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -2.744 4.434 -1.566 0.00 0.00 +0.000 A ATOM 38 C LIG 1 -3.053 3.416 -0.657 0.00 0.00 +0.006 A ENDBRANCH 26 33 ENDBRANCH 23 26 ENDBRANCH 8 22 BRANCH 2 39 ATOM 39 C LIG 1 3.700 -2.068 -1.268 0.00 0.00 +0.111 C BRANCH 39 40 ATOM 40 N LIG 1 4.501 -3.280 -0.996 0.00 0.00 -0.194 NA ATOM 41 H LIG 1 4.134 -4.151 -1.383 0.00 0.00 +0.148 HD BRANCH 40 42 ATOM 42 S LIG 1 6.156 -3.204 -1.306 0.00 0.00 +0.027 S ATOM 43 O LIG 1 6.623 -4.569 -1.223 0.00 0.00 -0.158 OA ATOM 44 O LIG 1 6.350 -2.413 -2.498 0.00 0.00 -0.158 OA ATOM 45 C LIG 1 6.767 -2.314 0.111 0.00 0.00 +0.214 C ENDBRANCH 40 42 ENDBRANCH 39 40 ENDBRANCH 2 39 TORSDOF 11