REMARK Name = BDB045243 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.349 -0.765 -1.788 0.00 0.00 +0.247 C ATOM 2 N LIG 1 0.979 -1.569 -0.695 0.00 0.00 -0.295 N ATOM 3 O LIG 1 0.542 -0.302 -2.593 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 8 ATOM 4 C LIG 1 4.840 0.441 -1.020 0.00 0.00 +0.163 A ATOM 5 C LIG 1 5.431 0.468 -2.293 0.00 0.00 +0.162 A ATOM 6 C LIG 1 4.660 0.089 -3.396 0.00 0.00 +0.050 A ATOM 7 C LIG 1 3.332 -0.324 -3.224 0.00 0.00 +0.017 A ATOM 8 C LIG 1 2.772 -0.378 -1.944 0.00 0.00 +0.041 A ATOM 9 C LIG 1 3.523 0.020 -0.838 0.00 0.00 +0.062 A BRANCH 5 10 ATOM 10 O LIG 1 6.735 0.883 -2.347 0.00 0.00 -0.491 OA ATOM 11 C LIG 1 7.357 0.911 -3.624 0.00 0.00 +0.277 C ENDBRANCH 5 10 BRANCH 4 12 ATOM 12 O LIG 1 5.546 0.788 0.104 0.00 0.00 -0.488 OA BRANCH 12 13 ATOM 13 C LIG 1 5.499 2.208 0.296 0.00 0.00 +0.231 C BRANCH 13 14 ATOM 14 C LIG 1 5.554 2.506 1.793 0.00 0.00 +0.069 C BRANCH 14 15 ATOM 15 C LIG 1 4.385 1.895 2.565 0.00 0.00 +0.163 C BRANCH 15 17 ATOM 16 C LIG 1 2.726 3.591 2.369 0.00 0.00 +0.193 C ATOM 17 O LIG 1 3.111 2.265 2.038 0.00 0.00 -0.383 OA ENDBRANCH 15 17 ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 4 12 ENDBRANCH 1 8 BRANCH 2 18 ATOM 18 C LIG 1 1.844 -2.697 -0.269 0.00 0.00 +0.070 C ATOM 19 C LIG 1 1.899 -2.838 1.252 0.00 0.00 +0.028 C ATOM 20 C LIG 1 1.429 -4.010 -0.939 0.00 0.00 +0.028 C ENDBRANCH 2 18 BRANCH 2 21 ATOM 21 C LIG 1 -0.465 -1.679 -0.439 0.00 0.00 +0.114 C BRANCH 21 22 ATOM 22 C LIG 1 -1.088 -0.358 0.021 0.00 0.00 +0.040 C ATOM 23 C LIG 1 -2.584 -0.467 0.278 0.00 0.00 +0.096 C ATOM 24 C LIG 1 -2.824 0.770 1.141 0.00 0.00 +0.101 C ATOM 25 N LIG 1 -1.661 0.836 2.034 0.00 0.00 -0.314 NA ATOM 26 H LIG 1 -1.414 1.807 2.222 0.00 0.00 +0.122 HD ATOM 27 C LIG 1 -0.549 0.147 1.359 0.00 0.00 +0.087 C BRANCH 23 28 ATOM 28 N LIG 1 -3.340 -0.406 -0.971 0.00 0.00 -0.185 NA ATOM 29 H LIG 1 -3.007 0.149 -1.759 0.00 0.00 +0.148 HD BRANCH 28 30 ATOM 30 S LIG 1 -4.539 -1.517 -1.298 0.00 0.00 +0.059 S ATOM 31 O LIG 1 -4.975 -1.270 -2.654 0.00 0.00 -0.153 OA ATOM 32 O LIG 1 -4.074 -2.818 -0.871 0.00 0.00 -0.153 OA BRANCH 30 33 ATOM 33 C LIG 1 -5.835 -0.984 -0.212 0.00 0.00 +0.105 A ATOM 34 C LIG 1 -6.098 -1.689 0.964 0.00 0.00 +0.032 A ATOM 35 C LIG 1 -7.123 -1.254 1.804 0.00 0.00 +0.047 A ATOM 36 C LIG 1 -7.891 -0.131 1.475 0.00 0.00 +0.120 A ATOM 37 C LIG 1 -7.628 0.559 0.290 0.00 0.00 +0.047 A ATOM 38 C LIG 1 -6.601 0.132 -0.558 0.00 0.00 +0.032 A BRANCH 36 39 ATOM 39 O LIG 1 -8.859 0.183 2.389 0.00 0.00 -0.495 OA ATOM 40 C LIG 1 -9.698 1.290 2.086 0.00 0.00 +0.277 C ENDBRANCH 36 39 ENDBRANCH 30 33 ENDBRANCH 28 30 ENDBRANCH 23 28 ENDBRANCH 21 22 ENDBRANCH 2 21 TORSDOF 14