REMARK Name = BDB044968 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.340 0.797 0.284 0.00 0.00 -0.288 N ATOM 2 C LIG 1 -1.645 0.813 -0.405 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -2.648 -0.251 0.114 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -2.679 -0.218 1.650 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -1.302 -0.336 2.327 0.00 0.00 +0.055 C ATOM 6 C LIG 1 -0.804 -1.797 2.337 0.00 0.00 +0.021 C ATOM 7 C LIG 1 -0.202 0.482 1.631 0.00 0.00 +0.223 C ATOM 8 O LIG 1 0.845 0.726 2.238 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -2.303 2.199 -0.414 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -2.293 3.058 0.698 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -2.935 4.298 0.650 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -3.596 4.694 -0.509 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 -4.382 6.223 -0.567 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -3.622 3.859 -1.622 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -2.983 2.618 -1.573 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 -2.526 -1.669 -0.446 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -1.417 -2.137 -1.167 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -1.385 -3.451 -1.647 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -0.005 -4.015 -2.505 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -2.454 -4.316 -1.431 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -3.567 -3.866 -0.731 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -3.603 -2.557 -0.246 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 0.838 1.337 -0.468 0.00 0.00 +0.102 C BRANCH 23 24 ATOM 24 C LIG 1 1.167 2.746 -0.005 0.00 0.00 +0.011 C ATOM 25 C LIG 1 2.040 3.655 -0.841 0.00 0.00 +0.006 C ATOM 26 C LIG 1 0.583 3.961 -0.690 0.00 0.00 +0.006 C ENDBRANCH 23 24 BRANCH 23 27 ATOM 27 C LIG 1 2.056 0.404 -0.333 0.00 0.00 +0.208 C BRANCH 27 28 ATOM 28 S LIG 1 2.747 0.023 -1.938 0.00 0.00 +0.034 S ATOM 29 O LIG 1 3.421 1.196 -2.449 0.00 0.00 -0.158 OA ATOM 30 O LIG 1 1.722 -0.641 -2.716 0.00 0.00 -0.158 OA BRANCH 28 31 ATOM 31 N LIG 1 3.941 -1.123 -1.554 0.00 0.00 -0.182 NA BRANCH 31 33 ATOM 32 C LIG 1 6.385 -1.280 -1.274 0.00 0.00 +0.022 C ATOM 33 C LIG 1 5.102 -0.650 -0.761 0.00 0.00 +0.105 C ENDBRANCH 31 33 BRANCH 31 34 ATOM 34 C LIG 1 3.491 -2.504 -1.253 0.00 0.00 +0.105 C ATOM 35 C LIG 1 3.712 -3.383 -2.472 0.00 0.00 +0.022 C ENDBRANCH 31 34 ENDBRANCH 28 31 ENDBRANCH 27 28 ENDBRANCH 23 27 ENDBRANCH 1 23 BRANCH 5 36 ATOM 36 C LIG 1 -1.389 0.176 3.789 0.00 0.00 +0.136 C BRANCH 36 37 ATOM 37 C LIG 1 -2.416 -0.536 4.624 0.00 0.00 +0.306 C ATOM 38 O LIG 1 -3.610 -0.290 4.657 0.00 0.00 -0.251 OA BRANCH 37 39 ATOM 39 O LIG 1 -1.898 -1.539 5.355 0.00 0.00 -0.481 OA ATOM 40 H LIG 1 -2.663 -1.906 5.845 0.00 0.00 +0.295 HD ENDBRANCH 37 39 ENDBRANCH 36 37 ENDBRANCH 5 36 TORSDOF 12