REMARK Name = BDB037962 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.332 1.000 1.730 0.00 0.00 -0.300 N ATOM 2 C LIG 1 -1.068 1.728 1.831 0.00 0.00 +0.108 C ATOM 3 C LIG 1 -0.132 1.401 0.664 0.00 0.00 +0.024 C ATOM 4 C LIG 1 -0.159 -0.097 0.342 0.00 0.00 +0.006 C ATOM 5 C LIG 1 -1.592 -0.551 -0.010 0.00 0.00 +0.024 C ATOM 6 C LIG 1 -2.687 0.421 0.446 0.00 0.00 +0.108 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 -5.640 1.755 2.919 0.00 0.00 +0.147 A ATOM 8 C LIG 1 -5.376 2.443 4.095 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 -6.605 3.033 5.144 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 -4.051 2.626 4.401 0.00 0.00 +0.137 A ATOM 11 N LIG 1 -3.041 2.176 3.633 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 -3.360 1.510 2.511 0.00 0.00 +0.220 A ATOM 13 N LIG 1 -4.635 1.300 2.141 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 -6.991 1.565 2.523 0.00 0.00 -0.298 N ATOM 15 H LIG 1 -7.560 1.335 3.332 0.00 0.00 +0.154 HD BRANCH 14 24 ATOM 16 C LIG 1 -11.320 -0.997 -0.967 0.00 0.00 +0.186 A ATOM 17 C LIG 1 -10.586 -0.907 -2.286 0.00 0.00 +0.293 A ATOM 18 O LIG 1 -11.142 -1.318 -3.307 0.00 0.00 -0.264 OA ATOM 19 N LIG 1 -9.306 -0.358 -2.288 0.00 0.00 -0.308 N ATOM 20 C LIG 1 -8.595 -0.276 -3.554 0.00 0.00 +0.152 C ATOM 21 C LIG 1 -8.690 0.128 -1.099 0.00 0.00 +0.052 A ATOM 22 C LIG 1 -9.385 0.042 0.112 0.00 0.00 +0.004 A ATOM 23 C LIG 1 -8.801 0.517 1.300 0.00 0.00 +0.033 A ATOM 24 C LIG 1 -7.511 1.065 1.314 0.00 0.00 +0.033 A ATOM 25 C LIG 1 -6.840 1.169 0.094 0.00 0.00 +0.025 A ATOM 26 C LIG 1 -7.414 0.701 -1.095 0.00 0.00 +0.028 A ATOM 27 C LIG 1 -10.724 -0.540 0.147 0.00 0.00 +0.061 A BRANCH 16 28 ATOM 28 O LIG 1 -12.584 -1.556 -1.037 0.00 0.00 -0.479 OA BRANCH 28 29 ATOM 29 C LIG 1 -13.369 -1.673 0.135 0.00 0.00 +0.303 C BRANCH 29 31 ATOM 30 C LIG 1 -14.782 0.417 -0.406 0.00 0.00 +0.089 C ATOM 31 C LIG 1 -13.967 -0.354 0.599 0.00 0.00 +0.167 C ATOM 32 O LIG 1 -13.799 0.060 1.747 0.00 0.00 -0.294 OA ENDBRANCH 29 31 ENDBRANCH 28 29 ENDBRANCH 16 28 ENDBRANCH 14 24 ENDBRANCH 7 14 ENDBRANCH 1 12 BRANCH 4 33 ATOM 33 C LIG 1 0.817 -0.478 -0.792 0.00 0.00 +0.088 C BRANCH 33 34 ATOM 34 N LIG 1 2.205 -0.092 -0.519 0.00 0.00 -0.299 NA ATOM 35 C LIG 1 3.023 -0.092 -1.744 0.00 0.00 +0.103 C ATOM 36 C LIG 1 4.521 0.153 -1.455 0.00 0.00 +0.120 C ATOM 37 N LIG 1 5.075 -0.890 -0.578 0.00 0.00 -0.327 N ATOM 38 C LIG 1 4.104 -1.699 0.174 0.00 0.00 +0.120 C ATOM 39 C LIG 1 2.844 -0.879 0.557 0.00 0.00 +0.103 C BRANCH 37 40 ATOM 40 C LIG 1 6.439 -1.133 -0.522 0.00 0.00 +0.030 A ATOM 41 C LIG 1 7.372 -0.146 -0.902 0.00 0.00 +0.029 A ATOM 42 C LIG 1 8.733 -0.405 -0.824 0.00 0.00 -0.016 A ATOM 43 C LIG 1 9.890 0.484 -1.129 0.00 0.00 +0.144 C ATOM 44 N LIG 1 11.034 -0.394 -0.920 0.00 0.00 -0.282 N ATOM 45 C LIG 1 10.654 -1.614 -0.378 0.00 0.00 +0.248 C ATOM 46 O LIG 1 11.361 -2.509 0.040 0.00 0.00 -0.270 OA ATOM 47 C LIG 1 9.187 -1.635 -0.372 0.00 0.00 +0.042 A ATOM 48 C LIG 1 8.328 -2.639 0.012 0.00 0.00 +0.015 A ATOM 49 C LIG 1 6.954 -2.376 -0.070 0.00 0.00 +0.024 A BRANCH 44 50 ATOM 50 C LIG 1 12.395 0.131 -0.888 0.00 0.00 +0.163 C ATOM 51 C LIG 1 12.773 0.615 0.521 0.00 0.00 +0.240 C ATOM 52 O LIG 1 11.963 1.087 1.317 0.00 0.00 -0.273 OA ATOM 53 N LIG 1 14.116 0.611 0.820 0.00 0.00 -0.255 N ATOM 54 H LIG 1 14.365 0.962 1.734 0.00 0.00 +0.158 HD ATOM 55 C LIG 1 15.164 0.305 -0.012 0.00 0.00 +0.219 C ATOM 56 O LIG 1 16.325 0.491 0.340 0.00 0.00 -0.275 OA ATOM 57 C LIG 1 14.810 -0.175 -1.399 0.00 0.00 +0.098 C ATOM 58 C LIG 1 13.445 -0.845 -1.420 0.00 0.00 +0.041 C ENDBRANCH 44 50 ENDBRANCH 37 40 ENDBRANCH 33 34 ENDBRANCH 4 33 TORSDOF 10