REMARK Name = BDB036294 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.767 -2.062 1.796 0.00 0.00 -0.028 A ATOM 2 C LIG 1 -0.486 -3.036 0.843 0.00 0.00 -0.040 A ATOM 3 C LIG 1 0.708 -3.936 0.739 0.00 0.00 +0.036 C ATOM 4 C LIG 1 0.210 -4.996 -0.252 0.00 0.00 +0.009 C ATOM 5 C LIG 1 -0.790 -4.290 -1.172 0.00 0.00 +0.036 C ATOM 6 C LIG 1 -1.333 -3.239 -0.254 0.00 0.00 -0.044 A ATOM 7 C LIG 1 -2.473 -2.473 -0.440 0.00 0.00 +0.008 A ATOM 8 C LIG 1 -2.799 -1.490 0.508 0.00 0.00 -0.039 A ATOM 9 C LIG 1 -1.944 -1.309 1.618 0.00 0.00 +0.009 A ENDROOT BRANCH 1 10 ATOM 10 C LIG 1 0.164 -1.750 2.943 0.00 0.00 +0.145 C BRANCH 10 17 ATOM 11 C LIG 1 2.984 2.432 -1.190 0.00 0.00 +0.142 A ATOM 12 C LIG 1 2.005 3.113 -0.456 0.00 0.00 +0.085 A ATOM 13 CL LIG 1 1.352 4.618 -1.001 0.00 0.00 -0.080 Cl ATOM 14 C LIG 1 1.519 2.586 0.740 0.00 0.00 +0.056 A ATOM 15 C LIG 1 2.009 1.364 1.227 0.00 0.00 +0.149 A ATOM 16 S LIG 1 1.205 0.728 2.674 0.00 0.00 +0.065 S ATOM 17 N LIG 1 1.323 -0.944 2.506 0.00 0.00 -0.169 NA ATOM 18 C LIG 1 2.641 -1.557 2.804 0.00 0.00 +0.154 C ATOM 19 C LIG 1 3.818 -0.761 2.216 0.00 0.00 +0.189 C ATOM 20 O LIG 1 3.575 -0.522 0.825 0.00 0.00 -0.485 OA ATOM 21 O LIG 1 1.995 1.125 3.820 0.00 0.00 -0.153 OA ATOM 22 O LIG 1 -0.188 1.111 2.572 0.00 0.00 -0.153 OA ATOM 23 C LIG 1 2.995 0.677 0.517 0.00 0.00 +0.151 A ATOM 24 C LIG 1 3.462 1.213 -0.696 0.00 0.00 +0.094 A BRANCH 19 25 ATOM 25 C LIG 1 5.109 -1.590 2.332 0.00 0.00 +0.042 C ATOM 26 C LIG 1 6.330 -0.838 1.815 0.00 0.00 +0.007 C ENDBRANCH 19 25 BRANCH 11 27 ATOM 27 O LIG 1 3.395 3.011 -2.360 0.00 0.00 -0.491 OA BRANCH 27 29 ATOM 28 C LIG 1 4.855 3.320 -4.216 0.00 0.00 +0.048 C ATOM 29 C LIG 1 4.521 2.441 -3.025 0.00 0.00 +0.226 C ENDBRANCH 27 29 ENDBRANCH 11 27 ENDBRANCH 10 17 ENDBRANCH 1 10 BRANCH 8 30 ATOM 30 C LIG 1 -4.026 -0.608 0.257 0.00 0.00 +0.060 C BRANCH 30 31 ATOM 31 C LIG 1 -3.706 0.544 -0.715 0.00 0.00 -0.034 A ATOM 32 C LIG 1 -4.415 0.704 -1.940 0.00 0.00 -0.017 A ATOM 33 C LIG 1 -5.515 -0.232 -2.356 0.00 0.00 +0.046 C ATOM 34 C LIG 1 -4.044 1.788 -2.770 0.00 0.00 +0.116 A ATOM 35 N LIG 1 -4.542 2.178 -3.990 0.00 0.00 -0.129 NA ATOM 36 N LIG 1 -3.880 3.256 -4.386 0.00 0.00 -0.065 NA ATOM 37 N LIG 1 -2.972 3.540 -3.435 0.00 0.00 -0.247 N ATOM 38 C LIG 1 -2.097 4.668 -3.607 0.00 0.00 +0.175 C ATOM 39 C LIG 1 -3.034 2.660 -2.389 0.00 0.00 +0.089 A ATOM 40 C LIG 1 -2.338 2.540 -1.188 0.00 0.00 +0.030 A ATOM 41 C LIG 1 -2.696 1.469 -0.366 0.00 0.00 +0.007 A ENDBRANCH 30 31 BRANCH 30 42 ATOM 42 C LIG 1 -4.722 -0.049 1.508 0.00 0.00 +0.133 C BRANCH 42 43 ATOM 43 C LIG 1 -5.307 -1.159 2.330 0.00 0.00 +0.306 C ATOM 44 O LIG 1 -6.140 -1.970 1.960 0.00 0.00 -0.251 OA BRANCH 43 45 ATOM 45 O LIG 1 -4.839 -1.184 3.592 0.00 0.00 -0.481 OA ATOM 46 H LIG 1 -5.309 -1.940 4.001 0.00 0.00 +0.295 HD ENDBRANCH 43 45 ENDBRANCH 42 43 ENDBRANCH 30 42 ENDBRANCH 8 30 TORSDOF 10