REMARK Name = BDB036496 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.046 -2.032 -2.564 0.00 0.00 +0.142 A ATOM 2 C LIG 1 1.135 -1.234 -2.117 0.00 0.00 +0.078 A ATOM 3 C LIG 1 0.896 0.048 -1.601 0.00 0.00 +0.076 A ATOM 4 C LIG 1 -0.430 0.467 -1.544 0.00 0.00 +0.171 A ATOM 5 C LIG 1 -1.511 -0.288 -1.957 0.00 0.00 +0.068 A ATOM 6 C LIG 1 -2.629 0.550 -1.699 0.00 0.00 +0.188 A ATOM 7 N LIG 1 -2.249 1.719 -1.177 0.00 0.00 -0.061 NA ATOM 8 O LIG 1 -0.870 1.667 -1.083 0.00 0.00 -0.353 OA ATOM 9 C LIG 1 -1.280 -1.571 -2.486 0.00 0.00 +0.062 A ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 -0.635 -4.128 -3.497 0.00 0.00 +0.277 C ATOM 11 O LIG 1 0.410 -3.262 -3.074 0.00 0.00 -0.493 OA ENDBRANCH 1 11 BRANCH 2 12 ATOM 12 N LIG 1 2.440 -1.790 -2.203 0.00 0.00 -0.297 N ATOM 13 H LIG 1 2.417 -2.623 -2.795 0.00 0.00 +0.154 HD BRANCH 12 14 ATOM 14 C LIG 1 3.553 -1.480 -1.498 0.00 0.00 +0.119 A ATOM 15 N LIG 1 4.764 -2.002 -1.869 0.00 0.00 -0.264 N ATOM 16 H LIG 1 4.959 -2.604 -2.659 0.00 0.00 +0.190 HD ATOM 17 N LIG 1 5.790 -1.634 -1.083 0.00 0.00 -0.177 NA ATOM 18 C LIG 1 5.219 -0.850 -0.160 0.00 0.00 +0.068 A ATOM 19 C LIG 1 3.822 -0.732 -0.375 0.00 0.00 +0.068 A BRANCH 18 20 ATOM 20 C LIG 1 6.056 -0.244 0.934 0.00 0.00 +0.042 C ATOM 21 C LIG 1 5.717 -0.829 2.318 0.00 0.00 +0.025 C ATOM 22 C LIG 1 4.806 0.097 3.117 0.00 0.00 +0.081 C ATOM 23 N LIG 1 5.362 1.434 3.323 0.00 0.00 -0.316 NA ATOM 24 H LIG 1 5.804 1.495 4.240 0.00 0.00 +0.122 HD ATOM 25 C LIG 1 6.319 1.856 2.300 0.00 0.00 +0.081 C ATOM 26 C LIG 1 5.985 1.292 0.925 0.00 0.00 +0.025 C ENDBRANCH 18 20 ENDBRANCH 12 14 ENDBRANCH 2 12 BRANCH 6 27 ATOM 27 N LIG 1 -3.946 0.189 -1.944 0.00 0.00 -0.196 N ATOM 28 H LIG 1 -4.172 -0.780 -2.144 0.00 0.00 +0.175 HD BRANCH 27 29 ATOM 29 S LIG 1 -5.272 1.059 -1.402 0.00 0.00 +0.081 S ATOM 30 O LIG 1 -6.415 0.186 -1.601 0.00 0.00 -0.150 OA ATOM 31 O LIG 1 -5.223 2.353 -2.050 0.00 0.00 -0.150 OA BRANCH 29 32 ATOM 32 C LIG 1 -5.034 1.199 0.346 0.00 0.00 +0.191 A ATOM 33 C LIG 1 -4.731 0.047 1.088 0.00 0.00 +0.150 A ATOM 34 C LIG 1 -4.476 0.137 2.461 0.00 0.00 +0.048 A ATOM 35 C LIG 1 -4.583 1.364 3.110 0.00 0.00 +0.007 A ATOM 36 C LIG 1 -4.937 2.501 2.387 0.00 0.00 +0.048 A ATOM 37 C LIG 1 -5.147 2.426 1.004 0.00 0.00 +0.150 A BRANCH 33 38 ATOM 38 O LIG 1 -4.624 -1.178 0.476 0.00 0.00 -0.493 OA ATOM 39 C LIG 1 -5.699 -2.037 0.868 0.00 0.00 +0.277 C ENDBRANCH 33 38 BRANCH 37 40 ATOM 40 O LIG 1 -5.578 3.553 0.361 0.00 0.00 -0.493 OA ATOM 41 C LIG 1 -4.517 4.495 0.194 0.00 0.00 +0.277 C ENDBRANCH 37 40 ENDBRANCH 29 32 ENDBRANCH 27 29 ENDBRANCH 6 27 TORSDOF 9