REMARK Name = BDB038811 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.316 -0.925 -1.880 0.00 0.00 -0.032 A ATOM 2 C LIG 1 2.551 -2.037 -1.486 0.00 0.00 +0.016 A ATOM 3 C LIG 1 1.156 -2.096 -1.685 0.00 0.00 +0.024 A ATOM 4 C LIG 1 0.521 -1.009 -2.309 0.00 0.00 +0.129 A ATOM 5 C LIG 1 1.265 0.091 -2.736 0.00 0.00 +0.046 A ATOM 6 C LIG 1 2.640 0.140 -2.506 0.00 0.00 +0.008 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 0.408 -3.284 -1.226 0.00 0.00 -0.008 A ATOM 8 C LIG 1 0.160 -3.512 0.162 0.00 0.00 -0.001 A ATOM 9 C LIG 1 -0.537 -4.699 0.471 0.00 0.00 +0.127 A ATOM 10 F LIG 1 -0.809 -4.995 1.750 0.00 0.00 -0.205 F ATOM 11 C LIG 1 -0.977 -5.605 -0.495 0.00 0.00 +0.038 A ATOM 12 C LIG 1 -0.734 -5.357 -1.837 0.00 0.00 +0.003 A ATOM 13 C LIG 1 -0.045 -4.203 -2.199 0.00 0.00 +0.009 A BRANCH 8 14 ATOM 14 C LIG 1 0.647 -2.470 1.291 0.00 0.00 +0.022 C ATOM 15 C LIG 1 1.992 -2.759 2.013 0.00 0.00 +0.008 C ATOM 16 C LIG 1 1.188 -3.232 3.236 0.00 0.00 +0.001 C ATOM 17 C LIG 1 -0.012 -2.435 2.696 0.00 0.00 +0.008 C ENDBRANCH 8 14 ENDBRANCH 3 7 BRANCH 1 19 ATOM 18 C LIG 1 5.450 -2.085 -0.980 0.00 0.00 +0.025 C ATOM 19 C LIG 1 4.842 -0.836 -1.653 0.00 0.00 +0.068 C ATOM 20 C LIG 1 5.510 -0.685 -3.040 0.00 0.00 +0.025 C BRANCH 19 21 ATOM 21 C LIG 1 5.165 0.344 -0.691 0.00 0.00 +0.243 C ATOM 22 N LIG 1 6.406 0.983 -0.888 0.00 0.00 -0.175 N ATOM 23 H LIG 1 7.082 0.584 -1.529 0.00 0.00 +0.178 HD ATOM 24 O LIG 1 4.408 0.660 0.219 0.00 0.00 -0.273 OA BRANCH 22 25 ATOM 25 S LIG 1 7.197 1.841 0.283 0.00 0.00 +0.114 S ATOM 26 O LIG 1 8.337 2.435 -0.379 0.00 0.00 -0.138 OA ATOM 27 O LIG 1 7.377 0.977 1.423 0.00 0.00 -0.138 OA BRANCH 25 28 ATOM 28 N LIG 1 6.120 3.054 0.652 0.00 0.00 -0.164 NA ATOM 29 C LIG 1 6.303 4.042 1.753 0.00 0.00 +0.112 C ATOM 30 C LIG 1 5.389 5.023 0.999 0.00 0.00 +0.034 C ATOM 31 C LIG 1 5.711 4.173 -0.243 0.00 0.00 +0.112 C ENDBRANCH 25 28 ENDBRANCH 22 25 ENDBRANCH 19 21 ENDBRANCH 1 19 BRANCH 4 32 ATOM 32 O LIG 1 -0.822 -1.083 -2.553 0.00 0.00 -0.488 OA BRANCH 32 33 ATOM 33 C LIG 1 -1.671 -0.143 -1.893 0.00 0.00 +0.175 C ATOM 34 C LIG 1 -1.263 0.398 -0.513 0.00 0.00 +0.066 C ATOM 35 C LIG 1 -1.971 1.748 -0.426 0.00 0.00 +0.077 C ATOM 36 C LIG 1 -1.828 2.288 -1.852 0.00 0.00 +0.026 C ATOM 37 C LIG 1 -2.010 1.074 -2.762 0.00 0.00 +0.046 C BRANCH 35 38 ATOM 38 N LIG 1 -3.366 1.605 -0.029 0.00 0.00 -0.310 N ATOM 39 H LIG 1 -3.710 0.680 0.196 0.00 0.00 +0.149 HD ATOM 40 C LIG 1 -4.126 2.713 0.315 0.00 0.00 +0.252 C ATOM 41 O LIG 1 -3.669 3.853 0.235 0.00 0.00 -0.272 OA BRANCH 40 42 ATOM 42 C LIG 1 -5.560 2.437 0.788 0.00 0.00 +0.200 C ATOM 43 C LIG 1 -5.632 1.540 2.016 0.00 0.00 +0.073 C ATOM 44 C LIG 1 -6.996 0.912 1.855 0.00 0.00 +0.023 C ATOM 45 C LIG 1 -8.237 1.610 2.478 0.00 0.00 +0.022 C ATOM 46 C LIG 1 -8.125 0.596 3.638 0.00 0.00 +0.004 C ATOM 47 C LIG 1 -7.392 -0.349 2.660 0.00 0.00 +0.022 C ATOM 48 N LIG 1 -7.253 0.704 0.425 0.00 0.00 -0.307 NA ATOM 49 H LIG 1 -7.048 -0.234 0.079 0.00 0.00 +0.123 HD ATOM 50 C LIG 1 -6.390 1.690 -0.267 0.00 0.00 +0.131 C ATOM 51 F LIG 1 -6.216 3.601 1.097 0.00 0.00 -0.231 F ENDBRANCH 40 42 ENDBRANCH 35 38 ENDBRANCH 32 33 ENDBRANCH 4 32 TORSDOF 10