REMARK Name = BDB062896 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.510 0.522 -1.112 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -0.673 -0.479 -0.611 0.00 0.00 +0.052 A ATOM 3 C LIG 1 0.698 -0.476 -0.921 0.00 0.00 +0.067 A ATOM 4 C LIG 1 1.207 0.527 -1.754 0.00 0.00 +0.028 A ATOM 5 C LIG 1 0.366 1.532 -2.242 0.00 0.00 +0.004 A ATOM 6 C LIG 1 -0.988 1.534 -1.915 0.00 0.00 +0.025 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 1.522 -1.521 -0.410 0.00 0.00 -0.236 N ATOM 8 C LIG 1 2.905 -1.608 -0.306 0.00 0.00 +0.059 A ATOM 9 C LIG 1 3.207 -2.919 0.028 0.00 0.00 +0.058 A ATOM 10 C LIG 1 1.945 -3.498 0.264 0.00 0.00 +0.146 A ATOM 11 N LIG 1 0.935 -2.659 0.053 0.00 0.00 -0.174 NA BRANCH 8 12 ATOM 12 C LIG 1 3.951 -0.450 -0.455 0.00 0.00 +0.047 C ATOM 13 C LIG 1 4.873 -0.101 0.705 0.00 0.00 +0.029 C ATOM 14 C LIG 1 3.716 0.800 0.356 0.00 0.00 +0.019 C BRANCH 13 15 ATOM 15 C LIG 1 6.271 0.435 0.481 0.00 0.00 -0.044 A ATOM 16 C LIG 1 7.174 -0.173 -0.405 0.00 0.00 +0.004 A ATOM 17 C LIG 1 8.465 0.328 -0.594 0.00 0.00 +0.000 A ATOM 18 C LIG 1 8.885 1.454 0.108 0.00 0.00 +0.000 A ATOM 19 C LIG 1 8.015 2.073 1.000 0.00 0.00 +0.000 A ATOM 20 C LIG 1 6.726 1.565 1.184 0.00 0.00 +0.004 A ENDBRANCH 13 15 ENDBRANCH 8 12 BRANCH 9 21 ATOM 21 C LIG 1 4.514 -3.550 0.138 0.00 0.00 +0.163 C ATOM 22 O LIG 1 5.517 -3.067 -0.383 0.00 0.00 -0.292 OA ATOM 23 C LIG 1 4.606 -4.863 0.877 0.00 0.00 +0.092 C ENDBRANCH 9 21 ENDBRANCH 3 7 BRANCH 1 24 ATOM 24 N LIG 1 -2.912 0.575 -0.786 0.00 0.00 -0.192 N BRANCH 24 25 ATOM 25 S LIG 1 -3.201 1.156 0.803 0.00 0.00 +0.075 S ATOM 26 O LIG 1 -2.438 2.371 1.010 0.00 0.00 -0.150 OA ATOM 27 O LIG 1 -3.076 0.038 1.717 0.00 0.00 -0.150 OA BRANCH 25 30 ATOM 28 C LIG 1 -7.216 1.247 1.371 0.00 0.00 +0.122 A ATOM 29 C LIG 1 -5.876 0.854 1.394 0.00 0.00 +0.074 A ATOM 30 C LIG 1 -4.910 1.639 0.761 0.00 0.00 +0.112 A ATOM 31 C LIG 1 -5.262 2.833 0.128 0.00 0.00 +0.029 A ATOM 32 C LIG 1 -6.598 3.225 0.107 0.00 0.00 +0.005 A ATOM 33 C LIG 1 -7.573 2.433 0.723 0.00 0.00 +0.046 A BRANCH 28 35 ATOM 34 C LIG 1 -9.450 0.735 2.007 0.00 0.00 +0.277 C ATOM 35 O LIG 1 -8.069 0.396 2.015 0.00 0.00 -0.495 OA ENDBRANCH 28 35 ENDBRANCH 25 30 ENDBRANCH 24 25 BRANCH 24 36 ATOM 36 C LIG 1 -3.683 -0.644 -1.175 0.00 0.00 +0.251 C BRANCH 36 37 ATOM 37 C LIG 1 -5.041 -0.337 -1.755 0.00 0.00 +0.324 C ATOM 38 O LIG 1 -6.024 -1.059 -1.685 0.00 0.00 -0.249 OA BRANCH 37 39 ATOM 39 O LIG 1 -5.105 0.815 -2.454 0.00 0.00 -0.479 OA ATOM 40 H LIG 1 -6.037 0.864 -2.751 0.00 0.00 +0.295 HD ENDBRANCH 37 39 ENDBRANCH 36 37 ENDBRANCH 24 36 ENDBRANCH 1 24 TORSDOF 11