REMARK Name = BDB013479 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.637 0.546 3.486 0.00 0.00 +0.044 C ATOM 2 C LIG 1 2.328 0.462 2.751 0.00 0.00 -0.046 A ATOM 3 C LIG 1 2.183 -0.261 1.551 0.00 0.00 -0.028 A ATOM 4 C LIG 1 0.918 -0.316 0.928 0.00 0.00 +0.009 A ATOM 5 C LIG 1 -0.199 0.346 1.456 0.00 0.00 -0.039 A ATOM 6 C LIG 1 -0.027 1.075 2.639 0.00 0.00 +0.004 A ATOM 7 C LIG 1 1.213 1.126 3.280 0.00 0.00 +0.004 A ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 3.330 -1.010 0.894 0.00 0.00 +0.144 C BRANCH 8 9 ATOM 9 N LIG 1 3.503 -0.654 -0.535 0.00 0.00 -0.171 NA ATOM 10 S LIG 1 4.193 -1.855 -1.520 0.00 0.00 +0.063 S ATOM 11 O LIG 1 3.475 -3.082 -1.224 0.00 0.00 -0.153 OA ATOM 12 O LIG 1 4.263 -1.375 -2.883 0.00 0.00 -0.153 OA ATOM 13 C LIG 1 5.842 -2.032 -0.879 0.00 0.00 +0.126 A ATOM 14 C LIG 1 6.737 -0.949 -0.879 0.00 0.00 +0.056 A ATOM 15 C LIG 1 8.035 -1.203 -0.393 0.00 0.00 +0.025 A ATOM 16 C LIG 1 8.418 -2.466 0.075 0.00 0.00 +0.002 A ATOM 17 C LIG 1 7.512 -3.517 0.067 0.00 0.00 +0.002 A ATOM 18 N LIG 1 6.365 0.327 -1.323 0.00 0.00 -0.330 N ATOM 19 C LIG 1 7.394 1.169 -1.931 0.00 0.00 +0.129 C ATOM 20 C LIG 1 5.414 1.025 -0.438 0.00 0.00 +0.122 C ATOM 21 C LIG 1 6.224 -3.304 -0.413 0.00 0.00 +0.030 A ATOM 22 C LIG 1 3.950 0.741 -0.799 0.00 0.00 +0.128 C ENDBRANCH 8 9 ENDBRANCH 3 8 BRANCH 5 23 ATOM 23 C LIG 1 -1.572 0.334 0.777 0.00 0.00 +0.060 C BRANCH 23 24 ATOM 24 C LIG 1 -1.814 1.628 -0.019 0.00 0.00 -0.034 A ATOM 25 C LIG 1 -2.850 2.541 0.334 0.00 0.00 -0.017 A ATOM 26 C LIG 1 -3.764 2.309 1.505 0.00 0.00 +0.046 C ATOM 27 C LIG 1 -3.003 3.693 -0.472 0.00 0.00 +0.116 A ATOM 28 N LIG 1 -3.903 4.728 -0.372 0.00 0.00 -0.129 NA ATOM 29 N LIG 1 -3.670 5.580 -1.361 0.00 0.00 -0.065 NA ATOM 30 N LIG 1 -2.638 5.095 -2.074 0.00 0.00 -0.247 N ATOM 31 C LIG 1 -2.180 5.814 -3.232 0.00 0.00 +0.175 C ATOM 32 C LIG 1 -2.171 3.914 -1.561 0.00 0.00 +0.089 A ATOM 33 C LIG 1 -1.148 3.042 -1.926 0.00 0.00 +0.030 A ATOM 34 C LIG 1 -0.989 1.902 -1.133 0.00 0.00 +0.007 A ENDBRANCH 23 24 BRANCH 23 35 ATOM 35 C LIG 1 -1.836 -0.918 -0.081 0.00 0.00 +0.133 C BRANCH 35 36 ATOM 36 C LIG 1 -3.287 -1.018 -0.469 0.00 0.00 +0.308 C ATOM 37 O LIG 1 -3.717 -0.798 -1.592 0.00 0.00 -0.251 OA BRANCH 36 38 ATOM 38 O LIG 1 -4.039 -1.399 0.600 0.00 0.00 -0.460 OA BRANCH 38 39 ATOM 39 C LIG 1 -5.465 -1.503 0.367 0.00 0.00 +0.187 C ATOM 40 C LIG 1 -6.127 -1.457 1.742 0.00 0.00 +0.053 C BRANCH 39 41 ATOM 41 C LIG 1 -5.784 -2.822 -0.381 0.00 0.00 +0.128 C BRANCH 41 42 ATOM 42 N LIG 1 -7.220 -3.105 -0.581 0.00 0.00 -0.305 NA ATOM 43 C LIG 1 -7.390 -4.459 -1.119 0.00 0.00 +0.104 C ATOM 44 C LIG 1 -7.835 -2.135 -1.493 0.00 0.00 +0.104 C ENDBRANCH 41 42 ENDBRANCH 39 41 ENDBRANCH 38 39 ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 23 35 ENDBRANCH 5 23 TORSDOF 10