REMARK Name = BDB038275 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.160 -0.591 -2.451 0.00 0.00 -0.300 N ATOM 2 C LIG 1 -0.264 -0.433 -2.151 0.00 0.00 +0.108 C ATOM 3 C LIG 1 -0.548 -0.857 -0.706 0.00 0.00 +0.024 C ATOM 4 C LIG 1 0.357 -0.101 0.290 0.00 0.00 +0.006 C ATOM 5 C LIG 1 1.838 -0.236 -0.117 0.00 0.00 +0.024 C ATOM 6 C LIG 1 2.049 0.169 -1.575 0.00 0.00 +0.108 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 3.215 -3.520 -2.832 0.00 0.00 +0.147 A ATOM 8 C LIG 1 2.384 -4.372 -3.542 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 2.834 -5.967 -4.000 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 1.135 -3.886 -3.836 0.00 0.00 +0.137 A ATOM 11 N LIG 1 0.708 -2.660 -3.474 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 1.566 -1.872 -2.809 0.00 0.00 +0.220 A ATOM 13 N LIG 1 2.808 -2.277 -2.495 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 4.520 -3.964 -2.472 0.00 0.00 -0.298 N ATOM 15 H LIG 1 4.485 -4.953 -2.238 0.00 0.00 +0.154 HD BRANCH 14 23 ATOM 16 C LIG 1 7.669 0.922 -0.487 0.00 0.00 +0.186 A ATOM 17 C LIG 1 8.551 0.199 0.498 0.00 0.00 +0.294 A ATOM 18 O LIG 1 9.402 0.859 1.100 0.00 0.00 -0.264 OA ATOM 19 N LIG 1 8.354 -1.174 0.695 0.00 0.00 -0.303 N ATOM 20 C LIG 1 7.431 -1.911 -0.125 0.00 0.00 +0.053 A ATOM 21 C LIG 1 6.640 -1.217 -1.050 0.00 0.00 +0.004 A ATOM 22 C LIG 1 5.689 -1.891 -1.838 0.00 0.00 +0.033 A ATOM 23 C LIG 1 5.489 -3.267 -1.722 0.00 0.00 +0.033 A ATOM 24 C LIG 1 6.326 -3.968 -0.853 0.00 0.00 +0.025 A ATOM 25 C LIG 1 7.278 -3.304 -0.065 0.00 0.00 +0.028 A ATOM 26 C LIG 1 6.777 0.227 -1.207 0.00 0.00 +0.061 A BRANCH 19 27 ATOM 27 C LIG 1 9.153 -1.853 1.740 0.00 0.00 +0.085 C ATOM 28 C LIG 1 9.000 -1.212 3.127 0.00 0.00 +0.030 C ATOM 29 C LIG 1 10.626 -1.980 1.343 0.00 0.00 +0.030 C ENDBRANCH 19 27 BRANCH 16 30 ATOM 30 O LIG 1 7.864 2.289 -0.554 0.00 0.00 -0.477 OA BRANCH 30 31 ATOM 31 C LIG 1 7.065 3.052 -1.450 0.00 0.00 +0.324 C BRANCH 31 35 ATOM 32 C LIG 1 8.833 6.192 -0.225 0.00 0.00 +0.128 C ATOM 33 N LIG 1 8.476 4.837 -0.550 0.00 0.00 -0.316 N ATOM 34 H LIG 1 8.861 4.073 0.001 0.00 0.00 +0.148 HD ATOM 35 C LIG 1 7.376 4.544 -1.324 0.00 0.00 +0.250 C ATOM 36 O LIG 1 6.695 5.397 -1.887 0.00 0.00 -0.272 OA ENDBRANCH 31 35 ENDBRANCH 30 31 ENDBRANCH 16 30 ENDBRANCH 14 23 ENDBRANCH 7 14 ENDBRANCH 1 12 BRANCH 4 37 ATOM 37 C LIG 1 0.169 -0.600 1.738 0.00 0.00 +0.088 C BRANCH 37 38 ATOM 38 N LIG 1 -1.206 -0.470 2.248 0.00 0.00 -0.302 NA ATOM 39 C LIG 1 -1.631 0.939 2.334 0.00 0.00 +0.085 C ATOM 40 C LIG 1 -2.807 1.170 3.298 0.00 0.00 +0.024 C ATOM 41 C LIG 1 -3.698 -0.079 3.440 0.00 0.00 -0.010 C ATOM 42 C LIG 1 -4.437 -0.404 2.119 0.00 0.00 +0.112 C ATOM 43 N LIG 1 -5.627 0.453 2.159 0.00 0.00 -0.329 N ATOM 44 C LIG 1 -5.902 0.921 3.517 0.00 0.00 +0.106 C ATOM 45 C LIG 1 -4.884 0.179 4.382 0.00 0.00 +0.027 C ATOM 46 C LIG 1 -2.832 -1.258 3.933 0.00 0.00 +0.024 C ATOM 47 C LIG 1 -1.352 -1.141 3.541 0.00 0.00 +0.085 C BRANCH 43 48 ATOM 48 C LIG 1 -6.555 0.527 1.143 0.00 0.00 +0.033 A ATOM 49 C LIG 1 -7.651 1.401 1.211 0.00 0.00 +0.070 A ATOM 50 C LIG 1 -8.622 1.473 0.196 0.00 0.00 +0.143 A ATOM 51 C LIG 1 -8.508 0.674 -0.953 0.00 0.00 +0.080 A ATOM 52 C LIG 1 -7.394 -0.165 -1.058 0.00 0.00 +0.029 A ATOM 53 C LIG 1 -6.444 -0.235 -0.026 0.00 0.00 +0.025 A BRANCH 51 54 ATOM 54 N LIG 1 -9.476 0.721 -2.005 0.00 0.00 -0.251 N ATOM 55 C LIG 1 -10.842 0.659 -1.728 0.00 0.00 +0.313 C ATOM 56 O LIG 1 -11.366 0.476 -0.631 0.00 0.00 -0.252 OA ATOM 57 N LIG 1 -11.662 0.773 -2.829 0.00 0.00 -0.240 N ATOM 58 H LIG 1 -12.651 0.701 -2.639 0.00 0.00 +0.159 HD ATOM 59 C LIG 1 -11.307 1.174 -4.088 0.00 0.00 +0.222 C ATOM 60 O LIG 1 -12.150 1.381 -4.957 0.00 0.00 -0.275 OA ATOM 61 C LIG 1 -9.843 1.420 -4.310 0.00 0.00 +0.115 C ATOM 62 C LIG 1 -9.048 0.526 -3.382 0.00 0.00 +0.124 C ENDBRANCH 51 54 BRANCH 50 63 ATOM 63 O LIG 1 -9.596 2.444 0.231 0.00 0.00 -0.493 OA ATOM 64 C LIG 1 -10.322 2.466 1.460 0.00 0.00 +0.277 C ENDBRANCH 50 63 ENDBRANCH 43 48 ENDBRANCH 37 38 ENDBRANCH 4 37 TORSDOF 12