REMARK Name = BDB013498 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.944 -1.274 -1.791 0.00 0.00 -0.039 A ATOM 2 C LIG 1 -0.429 -1.227 -1.529 0.00 0.00 +0.009 A ATOM 3 C LIG 1 -1.282 -0.259 -2.104 0.00 0.00 -0.028 A ATOM 4 C LIG 1 -0.778 0.580 -3.111 0.00 0.00 -0.046 A ATOM 5 C LIG 1 -1.634 1.599 -3.803 0.00 0.00 +0.044 C ATOM 6 C LIG 1 0.576 0.462 -3.468 0.00 0.00 +0.004 A ATOM 7 C LIG 1 1.424 -0.437 -2.808 0.00 0.00 +0.004 A ENDROOT BRANCH 1 8 ATOM 8 C LIG 1 1.896 -2.193 -1.018 0.00 0.00 +0.060 C BRANCH 8 15 ATOM 9 C LIG 1 4.424 0.343 0.470 0.00 0.00 +0.147 A ATOM 10 C LIG 1 5.602 -0.363 0.207 0.00 0.00 +0.130 A ATOM 11 C LIG 1 5.624 -1.611 -0.403 0.00 0.00 +0.117 A ATOM 12 N LIG 1 6.915 -2.054 -0.512 0.00 0.00 -0.129 NA ATOM 13 N LIG 1 7.712 -1.120 -0.003 0.00 0.00 -0.065 NA ATOM 14 C LIG 1 4.421 -2.212 -0.799 0.00 0.00 +0.036 A ATOM 15 C LIG 1 3.208 -1.530 -0.583 0.00 0.00 -0.034 A ATOM 16 N LIG 1 6.929 -0.111 0.433 0.00 0.00 -0.243 N ATOM 17 C LIG 1 7.518 1.045 1.052 0.00 0.00 +0.175 C ATOM 18 C LIG 1 3.231 -0.268 0.043 0.00 0.00 +0.052 A BRANCH 9 20 ATOM 19 C LIG 1 3.322 2.031 1.714 0.00 0.00 +0.277 C ATOM 20 O LIG 1 4.515 1.559 1.090 0.00 0.00 -0.493 OA ENDBRANCH 9 20 ENDBRANCH 8 15 BRANCH 8 21 ATOM 21 C LIG 1 1.310 -3.025 0.148 0.00 0.00 +0.133 C BRANCH 21 22 ATOM 22 C LIG 1 0.584 -2.250 1.235 0.00 0.00 +0.306 C ATOM 23 O LIG 1 0.855 -1.151 1.696 0.00 0.00 -0.251 OA BRANCH 22 24 ATOM 24 O LIG 1 -0.498 -2.933 1.672 0.00 0.00 -0.481 OA ATOM 25 H LIG 1 -1.015 -2.315 2.250 0.00 0.00 +0.295 HD ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 8 21 ENDBRANCH 1 8 BRANCH 3 26 ATOM 26 C LIG 1 -2.687 -0.151 -1.525 0.00 0.00 +0.145 C BRANCH 26 27 ATOM 27 N LIG 1 -2.603 -0.146 -0.047 0.00 0.00 -0.169 NA ATOM 28 S LIG 1 -3.476 -1.233 0.861 0.00 0.00 +0.066 S ATOM 29 O LIG 1 -3.733 -2.396 0.031 0.00 0.00 -0.153 OA ATOM 30 O LIG 1 -2.787 -1.385 2.131 0.00 0.00 -0.153 OA ATOM 31 C LIG 1 -5.016 -0.464 1.170 0.00 0.00 +0.165 A ATOM 32 C LIG 1 -5.233 0.912 1.233 0.00 0.00 +0.150 A ATOM 33 C LIG 1 -6.542 1.378 1.403 0.00 0.00 +0.067 A ATOM 34 C LIG 1 -7.571 0.464 1.537 0.00 0.00 +0.114 A ATOM 35 N LIG 1 -7.382 -0.872 1.490 0.00 0.00 -0.261 NA ATOM 36 O LIG 1 -4.317 1.919 1.112 0.00 0.00 -0.486 OA ATOM 37 C LIG 1 -3.011 1.673 1.656 0.00 0.00 +0.186 C ATOM 38 C LIG 1 -2.475 3.024 2.142 0.00 0.00 +0.053 C ATOM 39 C LIG 1 -6.109 -1.307 1.304 0.00 0.00 +0.143 A ATOM 40 C LIG 1 -2.099 1.114 0.553 0.00 0.00 +0.154 C ENDBRANCH 26 27 ENDBRANCH 3 26 TORSDOF 8