REMARK Name = BDB036491 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.377 -1.046 1.474 0.00 0.00 +0.142 A ATOM 2 C LIG 1 1.345 -0.355 0.699 0.00 0.00 +0.078 A ATOM 3 C LIG 1 1.155 1.001 0.395 0.00 0.00 +0.076 A ATOM 4 C LIG 1 -0.015 1.596 0.862 0.00 0.00 +0.171 A ATOM 5 C LIG 1 -0.993 0.954 1.601 0.00 0.00 +0.068 A ATOM 6 C LIG 1 -1.969 1.968 1.809 0.00 0.00 +0.188 A ATOM 7 N LIG 1 -1.583 3.134 1.277 0.00 0.00 -0.061 NA ATOM 8 O LIG 1 -0.368 2.892 0.669 0.00 0.00 -0.353 OA ATOM 9 C LIG 1 -0.787 -0.401 1.928 0.00 0.00 +0.062 A ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 -0.247 -3.106 2.517 0.00 0.00 +0.277 C ATOM 11 O LIG 1 0.669 -2.373 1.711 0.00 0.00 -0.493 OA ENDBRANCH 1 11 BRANCH 2 12 ATOM 12 N LIG 1 2.536 -1.064 0.334 0.00 0.00 -0.297 N ATOM 13 H LIG 1 2.268 -2.048 0.243 0.00 0.00 +0.154 HD BRANCH 12 14 ATOM 14 C LIG 1 3.487 -0.595 -0.510 0.00 0.00 +0.121 A ATOM 15 N LIG 1 4.384 0.394 -0.183 0.00 0.00 -0.253 N ATOM 16 C LIG 1 4.553 1.060 1.086 0.00 0.00 +0.174 C ATOM 17 N LIG 1 5.223 0.707 -1.194 0.00 0.00 -0.175 NA ATOM 18 C LIG 1 4.913 -0.170 -2.159 0.00 0.00 +0.067 A ATOM 19 C LIG 1 3.853 -1.021 -1.766 0.00 0.00 +0.068 A BRANCH 18 20 ATOM 20 C LIG 1 5.655 -0.180 -3.465 0.00 0.00 +0.033 C ATOM 21 C LIG 1 5.475 1.133 -4.230 0.00 0.00 +0.014 C ATOM 22 C LIG 1 7.140 -0.494 -3.274 0.00 0.00 +0.014 C ENDBRANCH 18 20 ENDBRANCH 12 14 ENDBRANCH 2 12 BRANCH 6 23 ATOM 23 N LIG 1 -3.199 1.932 2.456 0.00 0.00 -0.196 N ATOM 24 H LIG 1 -3.715 2.810 2.403 0.00 0.00 +0.175 HD BRANCH 23 25 ATOM 25 S LIG 1 -4.251 0.628 2.430 0.00 0.00 +0.081 S ATOM 26 O LIG 1 -3.683 -0.389 3.291 0.00 0.00 -0.150 OA ATOM 27 O LIG 1 -5.573 1.149 2.719 0.00 0.00 -0.150 OA BRANCH 25 28 ATOM 28 C LIG 1 -4.272 0.078 0.740 0.00 0.00 +0.191 A ATOM 29 C LIG 1 -4.505 1.020 -0.283 0.00 0.00 +0.150 A ATOM 30 C LIG 1 -4.489 0.595 -1.618 0.00 0.00 +0.048 A ATOM 31 C LIG 1 -4.235 -0.740 -1.936 0.00 0.00 +0.007 A ATOM 32 C LIG 1 -4.016 -1.667 -0.923 0.00 0.00 +0.048 A ATOM 33 C LIG 1 -4.060 -1.266 0.414 0.00 0.00 +0.150 A BRANCH 29 34 ATOM 34 O LIG 1 -4.750 2.314 0.092 0.00 0.00 -0.493 OA ATOM 35 C LIG 1 -4.740 3.315 -0.920 0.00 0.00 +0.277 C ENDBRANCH 29 34 BRANCH 33 36 ATOM 36 O LIG 1 -3.817 -2.235 1.348 0.00 0.00 -0.493 OA ATOM 37 C LIG 1 -5.034 -2.882 1.728 0.00 0.00 +0.277 C ENDBRANCH 33 36 ENDBRANCH 25 28 ENDBRANCH 23 25 ENDBRANCH 6 23 TORSDOF 9