REMARK Name = BDB013596 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.287 -2.264 0.714 0.00 0.00 -0.028 A ATOM 2 C LIG 1 -0.888 -2.954 -0.357 0.00 0.00 -0.046 A ATOM 3 C LIG 1 -2.355 -3.288 -0.363 0.00 0.00 +0.044 C ATOM 4 C LIG 1 -0.107 -3.300 -1.469 0.00 0.00 +0.004 A ATOM 5 C LIG 1 1.248 -2.964 -1.535 0.00 0.00 +0.004 A ATOM 6 C LIG 1 1.865 -2.287 -0.479 0.00 0.00 -0.039 A ATOM 7 C LIG 1 1.085 -1.959 0.644 0.00 0.00 +0.009 A ENDROOT BRANCH 1 8 ATOM 8 C LIG 1 -1.085 -1.776 1.911 0.00 0.00 +0.145 C BRANCH 8 19 ATOM 9 C LIG 1 -1.550 1.961 1.090 0.00 0.00 +0.189 C ATOM 10 O LIG 1 -2.745 2.464 1.708 0.00 0.00 -0.486 OA ATOM 11 C LIG 1 -3.913 1.946 1.249 0.00 0.00 +0.147 A ATOM 12 C LIG 1 -4.333 0.643 1.477 0.00 0.00 +0.147 A ATOM 13 C LIG 1 -5.573 0.210 0.980 0.00 0.00 +0.032 A ATOM 14 C LIG 1 -6.395 1.091 0.277 0.00 0.00 +0.002 A ATOM 15 C LIG 1 -5.989 2.408 0.081 0.00 0.00 +0.004 A ATOM 16 S LIG 1 -3.358 -0.480 2.424 0.00 0.00 +0.065 S ATOM 17 O LIG 1 -3.132 0.080 3.738 0.00 0.00 -0.153 OA ATOM 18 O LIG 1 -3.972 -1.787 2.283 0.00 0.00 -0.153 OA ATOM 19 N LIG 1 -1.865 -0.539 1.595 0.00 0.00 -0.169 NA ATOM 20 C LIG 1 -4.757 2.836 0.576 0.00 0.00 +0.047 A ATOM 21 C LIG 1 -1.012 0.685 1.747 0.00 0.00 +0.154 C BRANCH 9 23 ATOM 22 C LIG 1 -1.958 0.837 -1.241 0.00 0.00 +0.007 C ATOM 23 C LIG 1 -1.493 2.050 -0.451 0.00 0.00 +0.042 C ENDBRANCH 9 23 ENDBRANCH 8 19 ENDBRANCH 1 8 BRANCH 6 24 ATOM 24 C LIG 1 3.318 -1.812 -0.521 0.00 0.00 +0.060 C BRANCH 24 25 ATOM 25 C LIG 1 3.379 -0.308 -0.776 0.00 0.00 -0.039 A ATOM 26 C LIG 1 2.969 0.248 -1.996 0.00 0.00 +0.006 A ATOM 27 C LIG 1 2.991 1.633 -2.193 0.00 0.00 +0.023 A ATOM 28 C LIG 1 3.412 2.493 -1.174 0.00 0.00 +0.033 A ATOM 29 C LIG 1 3.824 1.946 0.040 0.00 0.00 +0.023 A ATOM 30 C LIG 1 3.811 0.560 0.236 0.00 0.00 +0.006 A BRANCH 28 31 ATOM 31 N LIG 1 3.398 3.875 -1.447 0.00 0.00 -0.288 N ATOM 32 H LIG 1 3.129 4.149 -2.383 0.00 0.00 +0.155 HD ATOM 33 C LIG 1 3.703 4.899 -0.581 0.00 0.00 +0.330 C ATOM 34 O LIG 1 4.009 4.846 0.601 0.00 0.00 -0.279 OA ENDBRANCH 28 31 ENDBRANCH 24 25 BRANCH 24 35 ATOM 35 C LIG 1 4.216 -2.613 -1.477 0.00 0.00 +0.133 C BRANCH 35 36 ATOM 36 C LIG 1 5.675 -2.361 -1.199 0.00 0.00 +0.306 C ATOM 37 O LIG 1 6.378 -1.611 -1.857 0.00 0.00 -0.251 OA BRANCH 36 38 ATOM 38 O LIG 1 6.152 -3.060 -0.144 0.00 0.00 -0.481 OA ATOM 39 H LIG 1 5.508 -3.658 0.279 0.00 0.00 +0.295 HD ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 24 35 ENDBRANCH 6 24 TORSDOF 9