REMARK Name = BDB050799 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.513 0.006 -2.554 0.00 0.00 +0.162 A ATOM 2 C LIG 1 -2.570 0.339 -1.694 0.00 0.00 +0.164 A ATOM 3 C LIG 1 -2.287 0.752 -0.388 0.00 0.00 +0.078 A ATOM 4 C LIG 1 -0.986 0.874 0.082 0.00 0.00 +0.080 A ATOM 5 C LIG 1 0.077 0.577 -0.779 0.00 0.00 +0.044 A ATOM 6 C LIG 1 1.367 0.741 -0.232 0.00 0.00 +0.135 A ATOM 7 N LIG 1 1.554 1.143 1.038 0.00 0.00 -0.220 NA ATOM 8 C LIG 1 0.460 1.376 1.765 0.00 0.00 +0.223 A ATOM 9 N LIG 1 -0.804 1.273 1.343 0.00 0.00 -0.235 NA ATOM 10 C LIG 1 -0.200 0.132 -2.098 0.00 0.00 +0.062 A ENDROOT BRANCH 1 12 ATOM 11 C LIG 1 -0.843 -0.976 -4.627 0.00 0.00 +0.277 C ATOM 12 O LIG 1 -1.860 -0.407 -3.815 0.00 0.00 -0.491 OA ENDBRANCH 1 12 BRANCH 6 13 ATOM 13 N LIG 1 2.495 0.513 -1.059 0.00 0.00 -0.278 N ATOM 14 H LIG 1 2.449 1.099 -1.883 0.00 0.00 +0.155 HD BRANCH 13 15 ATOM 15 C LIG 1 3.742 0.290 -0.581 0.00 0.00 +0.164 A ATOM 16 S LIG 1 5.099 0.849 -1.489 0.00 0.00 -0.047 S ATOM 17 C LIG 1 6.172 0.210 -0.309 0.00 0.00 +0.095 A ATOM 18 C LIG 1 5.428 -0.427 0.663 0.00 0.00 +0.133 A ATOM 19 N LIG 1 4.059 -0.383 0.503 0.00 0.00 -0.232 NA BRANCH 17 20 ATOM 20 C LIG 1 7.609 0.375 -0.466 0.00 0.00 +0.256 C ATOM 21 N LIG 1 8.334 0.152 0.698 0.00 0.00 -0.281 N ATOM 22 H LIG 1 7.807 -0.005 1.545 0.00 0.00 +0.155 HD ATOM 23 O LIG 1 8.113 0.700 -1.537 0.00 0.00 -0.269 OA BRANCH 21 24 ATOM 24 C LIG 1 9.735 0.190 0.867 0.00 0.00 +0.034 A ATOM 25 C LIG 1 10.649 0.394 -0.168 0.00 0.00 +0.023 A ATOM 26 C LIG 1 12.024 0.410 0.092 0.00 0.00 +0.002 A ATOM 27 C LIG 1 12.498 0.221 1.387 0.00 0.00 +0.000 A ATOM 28 C LIG 1 11.596 0.014 2.427 0.00 0.00 +0.002 A ATOM 29 C LIG 1 10.223 -0.003 2.168 0.00 0.00 +0.023 A ENDBRANCH 21 24 ENDBRANCH 17 20 ENDBRANCH 13 15 ENDBRANCH 6 13 BRANCH 2 30 ATOM 30 O LIG 1 -3.833 0.192 -2.208 0.00 0.00 -0.488 OA BRANCH 30 31 ATOM 31 C LIG 1 -4.939 0.778 -1.522 0.00 0.00 +0.230 C BRANCH 31 32 ATOM 32 C LIG 1 -5.602 -0.248 -0.605 0.00 0.00 +0.056 C BRANCH 32 33 ATOM 33 C LIG 1 -6.831 0.351 0.085 0.00 0.00 +0.088 C BRANCH 33 34 ATOM 34 N LIG 1 -7.440 -0.585 1.037 0.00 0.00 -0.298 NA ATOM 35 C LIG 1 -8.310 0.133 1.994 0.00 0.00 +0.112 C ATOM 36 C LIG 1 -9.306 -0.816 2.676 0.00 0.00 +0.175 C ATOM 37 O LIG 1 -10.237 -1.397 1.753 0.00 0.00 -0.377 OA ATOM 38 C LIG 1 -9.709 -1.516 0.425 0.00 0.00 +0.175 C ATOM 39 C LIG 1 -8.181 -1.691 0.390 0.00 0.00 +0.112 C ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 2 30 TORSDOF 10