REMARK Name = BDB020276 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.833 0.385 -0.868 0.00 0.00 +0.179 C ATOM 2 N LIG 1 -0.360 0.501 -1.101 0.00 0.00 -0.286 N ATOM 3 C LIG 1 0.473 -0.438 -0.512 0.00 0.00 +0.233 C ATOM 4 O LIG 1 -0.027 -1.438 0.025 0.00 0.00 -0.274 OA ATOM 5 C LIG 1 0.040 1.727 -1.797 0.00 0.00 +0.127 C ATOM 6 C LIG 1 -0.397 2.967 -1.004 0.00 0.00 +0.130 C ATOM 7 N LIG 1 -1.760 2.862 -0.494 0.00 0.00 -0.263 N ATOM 8 C LIG 1 -2.273 3.935 0.217 0.00 0.00 +0.408 C ATOM 9 O LIG 1 -1.590 4.907 0.530 0.00 0.00 -0.226 OA ATOM 10 C LIG 1 -2.570 1.744 -0.991 0.00 0.00 +0.143 C ENDROOT BRANCH 1 12 ATOM 11 O LIG 1 -3.544 -0.385 -2.433 0.00 0.00 -0.274 OA ATOM 12 C LIG 1 -2.515 -0.639 -1.811 0.00 0.00 +0.235 C ATOM 13 N LIG 1 -1.934 -1.886 -1.823 0.00 0.00 -0.309 N ATOM 14 H LIG 1 -1.234 -2.068 -1.104 0.00 0.00 +0.149 HD BRANCH 13 15 ATOM 15 C LIG 1 -2.553 -3.026 -2.455 0.00 0.00 +0.146 C BRANCH 15 16 ATOM 16 C LIG 1 -3.237 -3.836 -1.398 0.00 0.00 +0.008 A ATOM 17 S LIG 1 -4.942 -3.908 -1.330 0.00 0.00 -0.092 S ATOM 18 C LIG 1 -4.930 -4.943 0.045 0.00 0.00 +0.023 A ATOM 19 C LIG 1 -3.628 -5.236 0.452 0.00 0.00 +0.008 A ATOM 20 C LIG 1 -3.458 -6.072 1.567 0.00 0.00 +0.119 A ATOM 21 N LIG 1 -4.520 -6.584 2.230 0.00 0.00 -0.263 NA ATOM 22 C LIG 1 -5.761 -6.277 1.805 0.00 0.00 +0.112 A ATOM 23 C LIG 1 -6.039 -5.464 0.722 0.00 0.00 +0.035 A ATOM 24 C LIG 1 -2.664 -4.589 -0.394 0.00 0.00 +0.022 A ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 1 12 BRANCH 3 25 ATOM 25 C LIG 1 2.019 -0.324 -0.547 0.00 0.00 +0.141 C BRANCH 25 26 ATOM 26 N LIG 1 2.536 0.879 0.137 0.00 0.00 -0.303 NA ATOM 27 H LIG 1 2.050 1.709 -0.182 0.00 0.00 +0.123 HD BRANCH 26 28 ATOM 28 C LIG 1 2.556 0.881 1.607 0.00 0.00 +0.054 C ATOM 29 C LIG 1 1.195 0.730 2.293 0.00 0.00 +0.019 C ATOM 30 C LIG 1 1.281 1.047 3.791 0.00 0.00 +0.002 C ATOM 31 C LIG 1 2.652 0.757 4.404 0.00 0.00 +0.000 C ATOM 32 C LIG 1 3.365 -0.383 3.692 0.00 0.00 +0.002 C ATOM 33 C LIG 1 3.596 -0.088 2.205 0.00 0.00 +0.019 C ENDBRANCH 26 28 ENDBRANCH 25 26 BRANCH 25 34 ATOM 34 C LIG 1 2.550 -0.443 -1.993 0.00 0.00 +0.031 C BRANCH 34 35 ATOM 35 C LIG 1 3.852 -1.264 -2.132 0.00 0.00 -0.009 C ATOM 36 C LIG 1 5.068 -0.601 -1.477 0.00 0.00 +0.003 C ATOM 37 C LIG 1 6.313 -1.491 -1.546 0.00 0.00 +0.000 C ATOM 38 C LIG 1 6.332 -2.432 -2.750 0.00 0.00 +0.000 C ATOM 39 C LIG 1 5.604 -1.830 -3.941 0.00 0.00 +0.000 C ATOM 40 C LIG 1 4.135 -1.535 -3.627 0.00 0.00 +0.003 C ENDBRANCH 34 35 ENDBRANCH 25 34 ENDBRANCH 3 25 BRANCH 8 41 ATOM 41 O LIG 1 -3.615 3.774 0.532 0.00 0.00 -0.410 OA BRANCH 41 42 ATOM 42 C LIG 1 -4.168 4.896 1.155 0.00 0.00 +0.151 A ATOM 43 C LIG 1 -4.681 5.957 0.403 0.00 0.00 +0.083 A ATOM 44 CL LIG 1 -4.638 5.945 -1.321 0.00 0.00 -0.080 Cl ATOM 45 C LIG 1 -5.255 7.046 1.058 0.00 0.00 +0.024 A ATOM 46 C LIG 1 -5.326 7.064 2.454 0.00 0.00 +0.002 A ATOM 47 C LIG 1 -4.829 5.990 3.197 0.00 0.00 +0.004 A ATOM 48 C LIG 1 -4.253 4.898 2.549 0.00 0.00 +0.048 A ENDBRANCH 41 42 ENDBRANCH 8 41 TORSDOF 10