REMARK Name = BDB000495 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.955 2.223 -0.545 0.00 0.00 +0.162 A ATOM 2 C LIG 1 0.808 2.584 0.807 0.00 0.00 +0.162 A ATOM 3 C LIG 1 1.849 2.324 1.701 0.00 0.00 +0.050 A ATOM 4 C LIG 1 3.022 1.696 1.264 0.00 0.00 +0.014 A ATOM 5 C LIG 1 3.183 1.313 -0.074 0.00 0.00 +0.011 A ATOM 6 C LIG 1 2.133 1.593 -0.968 0.00 0.00 +0.060 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 4.395 0.643 -0.592 0.00 0.00 +0.109 A ATOM 8 S LIG 1 5.627 0.035 0.450 0.00 0.00 -0.062 S ATOM 9 C LIG 1 6.494 -0.559 -0.901 0.00 0.00 +0.097 A ATOM 10 C LIG 1 5.840 -0.205 -2.067 0.00 0.00 +0.058 A ATOM 11 C LIG 1 6.300 -0.460 -3.457 0.00 0.00 +0.067 C ATOM 12 N LIG 1 4.628 0.442 -1.876 0.00 0.00 -0.243 NA BRANCH 9 13 ATOM 13 C LIG 1 7.782 -1.205 -0.757 0.00 0.00 +0.255 C ATOM 14 N LIG 1 7.885 -2.315 0.091 0.00 0.00 -0.303 N ATOM 15 C LIG 1 6.761 -3.141 0.508 0.00 0.00 +0.132 C ATOM 16 C LIG 1 9.206 -2.843 0.383 0.00 0.00 +0.132 C ATOM 17 O LIG 1 8.765 -0.794 -1.375 0.00 0.00 -0.269 OA ENDBRANCH 9 13 ENDBRANCH 5 7 BRANCH 1 19 ATOM 18 C LIG 1 0.047 2.257 -2.756 0.00 0.00 +0.277 C ATOM 19 O LIG 1 -0.103 2.519 -1.369 0.00 0.00 -0.491 OA ENDBRANCH 1 19 BRANCH 2 20 ATOM 20 O LIG 1 -0.372 3.193 1.148 0.00 0.00 -0.488 OA BRANCH 20 21 ATOM 21 C LIG 1 -0.626 3.440 2.527 0.00 0.00 +0.232 C BRANCH 21 22 ATOM 22 C LIG 1 -2.048 3.977 2.704 0.00 0.00 +0.082 C BRANCH 22 23 ATOM 23 C LIG 1 -3.117 2.898 2.521 0.00 0.00 +0.232 C BRANCH 23 24 ATOM 24 O LIG 1 -3.144 2.481 1.159 0.00 0.00 -0.492 OA BRANCH 24 25 ATOM 25 C LIG 1 -3.779 1.298 0.899 0.00 0.00 +0.121 A ATOM 26 C LIG 1 -4.800 0.747 1.677 0.00 0.00 +0.049 A ATOM 27 C LIG 1 -5.355 -0.460 1.275 0.00 0.00 -0.040 A ATOM 28 C LIG 1 -6.468 -1.217 1.928 0.00 0.00 +0.036 C ATOM 29 C LIG 1 -6.316 -2.596 1.269 0.00 0.00 +0.013 C ATOM 30 C LIG 1 -5.711 -2.366 -0.136 0.00 0.00 +0.030 C ATOM 31 C LIG 1 -4.928 -1.104 0.109 0.00 0.00 -0.040 A ATOM 32 C LIG 1 -3.924 -0.560 -0.675 0.00 0.00 +0.008 A ATOM 33 C LIG 1 -3.354 0.649 -0.273 0.00 0.00 +0.046 A BRANCH 30 34 ATOM 34 C LIG 1 -6.768 -2.150 -1.223 0.00 0.00 +0.128 C BRANCH 34 35 ATOM 35 C LIG 1 -7.462 -3.436 -1.602 0.00 0.00 +0.305 C ATOM 36 O LIG 1 -7.213 -4.538 -1.144 0.00 0.00 -0.251 OA BRANCH 35 37 ATOM 37 O LIG 1 -8.421 -3.243 -2.538 0.00 0.00 -0.481 OA ATOM 38 H LIG 1 -8.511 -2.314 -2.824 0.00 0.00 +0.295 HD ENDBRANCH 35 37 ENDBRANCH 34 35 ENDBRANCH 30 34 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 2 20 TORSDOF 12