REMARK Name = BDB038000 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.915 -2.608 -1.866 0.00 0.00 +0.147 A ATOM 2 C LIG 1 -2.346 -3.793 -2.309 0.00 0.00 +0.099 A ATOM 3 CL LIG 1 -3.257 -5.211 -2.648 0.00 0.00 -0.078 Cl ATOM 4 C LIG 1 -0.981 -3.788 -2.456 0.00 0.00 +0.137 A ATOM 5 N LIG 1 -0.207 -2.717 -2.192 0.00 0.00 -0.221 NA ATOM 6 C LIG 1 -0.816 -1.601 -1.762 0.00 0.00 +0.220 A ATOM 7 N LIG 1 -2.149 -1.528 -1.603 0.00 0.00 -0.198 NA ENDROOT BRANCH 6 8 ATOM 8 N LIG 1 -0.047 -0.465 -1.502 0.00 0.00 -0.295 N ATOM 9 C LIG 1 1.382 -0.743 -1.280 0.00 0.00 +0.143 C ATOM 10 C LIG 1 2.159 0.577 -1.097 0.00 0.00 +0.173 C ATOM 11 O LIG 1 1.581 1.348 -0.018 0.00 0.00 -0.370 OA ATOM 12 C LIG 1 0.223 1.689 -0.330 0.00 0.00 +0.179 C ATOM 13 C LIG 1 -0.646 0.434 -0.502 0.00 0.00 +0.136 C BRANCH 10 14 ATOM 14 C LIG 1 3.628 0.286 -0.763 0.00 0.00 +0.262 C BRANCH 14 15 ATOM 15 O LIG 1 4.369 1.510 -0.852 0.00 0.00 -0.489 OA BRANCH 15 16 ATOM 16 C LIG 1 5.687 1.472 -0.488 0.00 0.00 +0.121 A ATOM 17 C LIG 1 6.420 0.315 -0.212 0.00 0.00 +0.059 A ATOM 18 C LIG 1 7.750 0.480 0.133 0.00 0.00 +0.053 A ATOM 19 C LIG 1 8.763 -0.516 0.473 0.00 0.00 +0.255 C ATOM 20 N LIG 1 9.926 0.167 0.706 0.00 0.00 -0.222 N ATOM 21 C LIG 1 9.738 1.520 0.613 0.00 0.00 +0.255 C ATOM 22 O LIG 1 10.524 2.421 0.830 0.00 0.00 -0.270 OA ATOM 23 O LIG 1 8.556 -1.714 0.517 0.00 0.00 -0.270 OA ATOM 24 C LIG 1 8.348 1.723 0.211 0.00 0.00 +0.050 A ATOM 25 C LIG 1 7.650 2.881 -0.055 0.00 0.00 +0.017 A ATOM 26 C LIG 1 6.304 2.742 -0.412 0.00 0.00 +0.046 A BRANCH 20 27 ATOM 27 C LIG 1 11.127 -0.476 1.217 0.00 0.00 +0.171 C ATOM 28 C LIG 1 11.188 -0.294 2.737 0.00 0.00 +0.240 C ATOM 29 O LIG 1 10.203 -0.075 3.440 0.00 0.00 -0.273 OA ATOM 30 N LIG 1 12.429 -0.462 3.309 0.00 0.00 -0.255 N ATOM 31 H LIG 1 12.472 -0.350 4.313 0.00 0.00 +0.158 HD ATOM 32 C LIG 1 13.636 -0.613 2.672 0.00 0.00 +0.219 C ATOM 33 O LIG 1 14.684 -0.678 3.308 0.00 0.00 -0.275 OA ATOM 34 C LIG 1 13.595 -0.755 1.168 0.00 0.00 +0.098 C ATOM 35 C LIG 1 12.422 0.011 0.574 0.00 0.00 +0.041 C ENDBRANCH 20 27 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 10 14 ENDBRANCH 6 8 BRANCH 1 36 ATOM 36 N LIG 1 -4.326 -2.530 -1.723 0.00 0.00 -0.298 N ATOM 37 H LIG 1 -4.685 -3.394 -1.329 0.00 0.00 +0.154 HD BRANCH 36 46 ATOM 38 C LIG 1 -9.406 0.249 0.262 0.00 0.00 +0.186 A ATOM 39 C LIG 1 -9.019 1.660 -0.114 0.00 0.00 +0.293 A ATOM 40 O LIG 1 -9.807 2.577 0.131 0.00 0.00 -0.264 OA ATOM 41 N LIG 1 -7.783 1.858 -0.723 0.00 0.00 -0.308 N ATOM 42 C LIG 1 -7.410 3.214 -1.097 0.00 0.00 +0.152 C ATOM 43 C LIG 1 -6.889 0.780 -0.988 0.00 0.00 +0.052 A ATOM 44 C LIG 1 -7.262 -0.520 -0.626 0.00 0.00 +0.004 A ATOM 45 C LIG 1 -6.397 -1.600 -0.874 0.00 0.00 +0.033 A ATOM 46 C LIG 1 -5.140 -1.411 -1.464 0.00 0.00 +0.033 A ATOM 47 C LIG 1 -4.792 -0.114 -1.844 0.00 0.00 +0.025 A ATOM 48 C LIG 1 -5.648 0.970 -1.604 0.00 0.00 +0.028 A ATOM 49 C LIG 1 -8.556 -0.758 0.008 0.00 0.00 +0.061 A BRANCH 38 50 ATOM 50 O LIG 1 -10.647 0.127 0.856 0.00 0.00 -0.477 OA BRANCH 50 51 ATOM 51 C LIG 1 -11.082 -1.159 1.279 0.00 0.00 +0.324 C BRANCH 51 55 ATOM 52 C LIG 1 -14.210 0.476 2.706 0.00 0.00 +0.128 C ATOM 53 N LIG 1 -12.887 0.206 2.209 0.00 0.00 -0.316 N ATOM 54 H LIG 1 -12.351 0.963 1.790 0.00 0.00 +0.148 HD ATOM 55 C LIG 1 -12.469 -1.074 1.920 0.00 0.00 +0.250 C ATOM 56 O LIG 1 -13.128 -2.080 2.172 0.00 0.00 -0.272 OA ENDBRANCH 51 55 ENDBRANCH 50 51 ENDBRANCH 38 50 ENDBRANCH 36 46 ENDBRANCH 1 36 TORSDOF 10