REMARK Name = BDB038071 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.070 -2.557 -0.032 0.00 0.00 -0.312 N ATOM 2 C LIG 1 1.574 -2.562 1.356 0.00 0.00 +0.122 C ATOM 3 C LIG 1 0.146 -1.957 1.425 0.00 0.00 +0.103 C ATOM 4 N LIG 1 -0.135 -0.890 0.442 0.00 0.00 -0.299 NA ATOM 5 C LIG 1 1.100 -0.222 0.014 0.00 0.00 +0.103 C ATOM 6 C LIG 1 2.131 -1.196 -0.620 0.00 0.00 +0.122 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 5.612 -3.311 -0.009 0.00 0.00 +0.144 A ATOM 8 C LIG 1 5.633 -4.674 -0.337 0.00 0.00 +0.082 A ATOM 9 CL LIG 1 7.113 -5.555 -0.474 0.00 0.00 -0.080 Cl ATOM 10 C LIG 1 4.436 -5.344 -0.570 0.00 0.00 +0.045 A ATOM 11 C LIG 1 3.233 -4.644 -0.471 0.00 0.00 +0.093 A ATOM 12 C LIG 1 3.266 -3.282 -0.151 0.00 0.00 +0.141 A ATOM 13 N LIG 1 4.438 -2.642 0.081 0.00 0.00 -0.214 NA BRANCH 7 14 ATOM 14 N LIG 1 6.835 -2.657 0.281 0.00 0.00 -0.298 N ATOM 15 H LIG 1 7.573 -3.013 -0.319 0.00 0.00 +0.154 HD BRANCH 14 24 ATOM 16 C LIG 1 10.463 2.106 1.534 0.00 0.00 +0.186 A ATOM 17 C LIG 1 9.432 2.964 2.232 0.00 0.00 +0.293 A ATOM 18 O LIG 1 9.761 4.083 2.632 0.00 0.00 -0.264 OA ATOM 19 N LIG 1 8.147 2.449 2.386 0.00 0.00 -0.308 N ATOM 20 C LIG 1 7.161 3.260 3.084 0.00 0.00 +0.152 C ATOM 21 C LIG 1 7.777 1.174 1.868 0.00 0.00 +0.052 A ATOM 22 C LIG 1 8.734 0.407 1.198 0.00 0.00 +0.004 A ATOM 23 C LIG 1 8.393 -0.851 0.671 0.00 0.00 +0.033 A ATOM 24 C LIG 1 7.094 -1.367 0.781 0.00 0.00 +0.033 A ATOM 25 C LIG 1 6.157 -0.604 1.479 0.00 0.00 +0.025 A ATOM 26 C LIG 1 6.486 0.652 2.007 0.00 0.00 +0.028 A ATOM 27 C LIG 1 10.099 0.905 1.052 0.00 0.00 +0.061 A BRANCH 16 28 ATOM 28 O LIG 1 11.728 2.665 1.445 0.00 0.00 -0.477 OA BRANCH 28 29 ATOM 29 C LIG 1 12.756 1.959 0.763 0.00 0.00 +0.324 C BRANCH 29 33 ATOM 30 C LIG 1 11.967 3.392 -2.672 0.00 0.00 +0.128 C ATOM 31 N LIG 1 12.131 3.170 -1.260 0.00 0.00 -0.316 N ATOM 32 H LIG 1 11.881 3.904 -0.603 0.00 0.00 +0.148 HD ATOM 33 C LIG 1 12.619 1.982 -0.760 0.00 0.00 +0.250 C ATOM 34 O LIG 1 12.943 1.028 -1.461 0.00 0.00 -0.272 OA ENDBRANCH 29 33 ENDBRANCH 28 29 ENDBRANCH 16 28 ENDBRANCH 14 24 ENDBRANCH 7 14 BRANCH 11 35 ATOM 35 C LIG 1 2.000 -5.334 -0.704 0.00 0.00 +0.103 C ATOM 36 N LIG 1 1.033 -5.951 -0.879 0.00 0.00 -0.191 NA ENDBRANCH 11 35 ENDBRANCH 1 12 BRANCH 4 37 ATOM 37 C LIG 1 -1.189 0.033 0.865 0.00 0.00 +0.088 C BRANCH 37 38 ATOM 38 C LIG 1 -2.380 -0.024 -0.112 0.00 0.00 +0.006 C ATOM 39 C LIG 1 -3.411 1.056 0.253 0.00 0.00 +0.024 C ATOM 40 C LIG 1 -4.645 0.986 -0.646 0.00 0.00 +0.105 C ATOM 41 N LIG 1 -5.231 -0.365 -0.574 0.00 0.00 -0.330 N ATOM 42 C LIG 1 -4.304 -1.428 -0.994 0.00 0.00 +0.105 C ATOM 43 C LIG 1 -3.057 -1.405 -0.112 0.00 0.00 +0.024 C BRANCH 41 44 ATOM 44 C LIG 1 -6.563 -0.436 -1.017 0.00 0.00 +0.030 A ATOM 45 C LIG 1 -7.547 0.312 -0.343 0.00 0.00 +0.037 A ATOM 46 C LIG 1 -8.860 0.216 -0.763 0.00 0.00 +0.051 A ATOM 47 C LIG 1 -10.063 0.875 -0.261 0.00 0.00 +0.255 C ATOM 48 N LIG 1 -11.111 0.390 -0.996 0.00 0.00 -0.222 N ATOM 49 C LIG 1 -10.680 -0.460 -1.980 0.00 0.00 +0.254 C ATOM 50 O LIG 1 -11.329 -1.024 -2.840 0.00 0.00 -0.270 OA ATOM 51 O LIG 1 -10.067 1.710 0.623 0.00 0.00 -0.270 OA ATOM 52 C LIG 1 -9.235 -0.592 -1.815 0.00 0.00 +0.050 A ATOM 53 C LIG 1 -8.315 -1.346 -2.508 0.00 0.00 +0.015 A ATOM 54 C LIG 1 -6.976 -1.262 -2.097 0.00 0.00 +0.024 A BRANCH 48 55 ATOM 55 C LIG 1 -12.480 0.878 -0.926 0.00 0.00 +0.171 C ATOM 56 C LIG 1 -12.566 2.244 -1.615 0.00 0.00 +0.240 C ATOM 57 O LIG 1 -11.771 2.630 -2.470 0.00 0.00 -0.273 OA ATOM 58 N LIG 1 -13.655 3.016 -1.276 0.00 0.00 -0.255 N ATOM 59 H LIG 1 -13.728 3.909 -1.745 0.00 0.00 +0.158 HD ATOM 60 C LIG 1 -14.592 2.771 -0.301 0.00 0.00 +0.219 C ATOM 61 O LIG 1 -15.498 3.570 -0.079 0.00 0.00 -0.275 OA ATOM 62 C LIG 1 -14.485 1.451 0.428 0.00 0.00 +0.098 C ATOM 63 C LIG 1 -13.043 0.968 0.491 0.00 0.00 +0.041 C ENDBRANCH 48 55 ENDBRANCH 41 44 ENDBRANCH 37 38 ENDBRANCH 4 37 TORSDOF 11