REMARK Name = BDB061681 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.966 2.651 1.086 0.00 0.00 -0.013 A ATOM 2 C LIG 1 2.651 2.433 0.604 0.00 0.00 -0.016 A ATOM 3 C LIG 1 2.337 1.301 -0.358 0.00 0.00 +0.105 C ATOM 4 S LIG 1 1.889 -0.210 0.568 0.00 0.00 -0.154 S ATOM 5 C LIG 1 1.211 -1.224 -0.795 0.00 0.00 +0.101 C ATOM 6 C LIG 1 -0.322 -1.203 -0.798 0.00 0.00 +0.169 C ATOM 7 N LIG 1 -0.850 0.069 -1.322 0.00 0.00 -0.302 N ATOM 8 H LIG 1 -0.927 0.083 -2.337 0.00 0.00 +0.150 HD ATOM 9 C LIG 1 -1.875 0.784 -0.769 0.00 0.00 +0.237 C ATOM 10 C LIG 1 -2.040 0.840 0.756 0.00 0.00 +0.197 C ATOM 11 C LIG 1 -1.901 2.286 1.256 0.00 0.00 +0.264 C ATOM 12 O LIG 1 -0.531 2.576 1.609 0.00 0.00 -0.459 OA ATOM 13 C LIG 1 0.230 3.095 0.621 0.00 0.00 +0.340 C ATOM 14 O LIG 1 -0.115 3.373 -0.514 0.00 0.00 -0.245 OA ATOM 15 O LIG 1 -2.677 1.348 -1.521 0.00 0.00 -0.274 OA ATOM 16 C LIG 1 1.610 3.245 1.113 0.00 0.00 +0.064 A ATOM 17 C LIG 1 1.850 4.231 2.078 0.00 0.00 +0.015 A ATOM 18 C LIG 1 3.143 4.436 2.547 0.00 0.00 +0.001 A ATOM 19 C LIG 1 4.190 3.662 2.046 0.00 0.00 +0.009 A ENDROOT BRANCH 1 23 ATOM 20 C LIG 1 7.289 0.284 -0.239 0.00 0.00 +0.017 A ATOM 21 C LIG 1 6.560 -0.088 0.898 0.00 0.00 +0.012 A ATOM 22 C LIG 1 5.484 0.690 1.334 0.00 0.00 +0.009 A ATOM 23 C LIG 1 5.112 1.848 0.638 0.00 0.00 -0.018 A ATOM 24 C LIG 1 5.853 2.220 -0.496 0.00 0.00 +0.009 A ATOM 25 C LIG 1 6.933 1.445 -0.934 0.00 0.00 +0.012 A BRANCH 20 27 ATOM 26 C LIG 1 9.344 -0.099 -1.758 0.00 0.00 +0.091 C ATOM 27 C LIG 1 8.427 -0.583 -0.667 0.00 0.00 +0.160 C ATOM 28 O LIG 1 8.600 -1.676 -0.132 0.00 0.00 -0.292 OA ENDBRANCH 20 27 ENDBRANCH 1 23 BRANCH 6 29 ATOM 29 C LIG 1 -0.827 -2.329 -1.731 0.00 0.00 +0.236 C ATOM 30 N LIG 1 -0.845 -3.638 -1.250 0.00 0.00 -0.306 N ATOM 31 C LIG 1 -0.770 -3.971 0.168 0.00 0.00 +0.131 C ATOM 32 C LIG 1 -1.438 -4.652 -2.105 0.00 0.00 +0.131 C ATOM 33 O LIG 1 -1.155 -2.055 -2.890 0.00 0.00 -0.274 OA ENDBRANCH 6 29 BRANCH 10 34 ATOM 34 N LIG 1 -3.394 0.337 0.979 0.00 0.00 -0.300 N ATOM 35 H LIG 1 -4.138 0.793 0.457 0.00 0.00 +0.150 HD ATOM 36 C LIG 1 -3.663 -0.916 1.472 0.00 0.00 +0.234 C ATOM 37 O LIG 1 -2.787 -1.659 1.934 0.00 0.00 -0.274 OA BRANCH 36 38 ATOM 38 C LIG 1 -5.154 -1.331 1.459 0.00 0.00 +0.162 C ATOM 39 N LIG 1 -6.043 -0.445 0.685 0.00 0.00 -0.290 N ATOM 40 C LIG 1 -6.564 0.711 1.241 0.00 0.00 +0.213 C ATOM 41 O LIG 1 -6.159 1.163 2.310 0.00 0.00 -0.276 OA ATOM 42 C LIG 1 -7.638 1.419 0.453 0.00 0.00 +0.109 C ATOM 43 C LIG 1 -6.522 -1.105 -0.524 0.00 0.00 +0.108 C ATOM 44 C LIG 1 -5.606 -2.312 -0.683 0.00 0.00 +0.021 C ATOM 45 C LIG 1 -5.307 -2.697 0.768 0.00 0.00 +0.033 C ENDBRANCH 36 38 ENDBRANCH 10 34 TORSDOF 5