REMARK Name = BDB037990 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.203 -2.068 -2.111 0.00 0.00 -0.300 N ATOM 2 C LIG 1 -0.150 -2.397 -2.524 0.00 0.00 +0.108 C ATOM 3 C LIG 1 -1.089 -1.246 -2.167 0.00 0.00 +0.024 C ATOM 4 C LIG 1 -1.091 -0.931 -0.658 0.00 0.00 +0.006 C ATOM 5 C LIG 1 0.269 -1.254 -0.009 0.00 0.00 +0.024 C ATOM 6 C LIG 1 1.430 -1.158 -0.999 0.00 0.00 +0.108 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 4.563 -2.761 -3.121 0.00 0.00 +0.147 A ATOM 8 C LIG 1 4.394 -3.839 -3.978 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 5.697 -4.632 -4.771 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 3.102 -4.264 -4.164 0.00 0.00 +0.137 A ATOM 11 N LIG 1 2.036 -3.696 -3.567 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 2.268 -2.666 -2.739 0.00 0.00 +0.220 A ATOM 13 N LIG 1 3.505 -2.192 -2.508 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 5.867 -2.230 -2.935 0.00 0.00 -0.298 N ATOM 15 H LIG 1 6.545 -2.982 -2.873 0.00 0.00 +0.154 HD BRANCH 14 24 ATOM 16 C LIG 1 10.004 1.474 -0.370 0.00 0.00 +0.186 A ATOM 17 C LIG 1 9.113 2.679 -0.174 0.00 0.00 +0.293 A ATOM 18 O LIG 1 9.578 3.719 0.293 0.00 0.00 -0.264 OA ATOM 19 N LIG 1 7.772 2.552 -0.539 0.00 0.00 -0.308 N ATOM 20 C LIG 1 6.894 3.697 -0.343 0.00 0.00 +0.152 C ATOM 21 C LIG 1 7.255 1.361 -1.128 0.00 0.00 +0.052 A ATOM 22 C LIG 1 8.111 0.274 -1.338 0.00 0.00 +0.004 A ATOM 23 C LIG 1 7.628 -0.908 -1.927 0.00 0.00 +0.033 A ATOM 24 C LIG 1 6.283 -1.045 -2.298 0.00 0.00 +0.033 A ATOM 25 C LIG 1 5.448 0.058 -2.110 0.00 0.00 +0.025 A ATOM 26 C LIG 1 5.919 1.240 -1.524 0.00 0.00 +0.028 A ATOM 27 C LIG 1 9.511 0.371 -0.946 0.00 0.00 +0.061 A BRANCH 16 28 ATOM 28 O LIG 1 11.354 1.483 -0.040 0.00 0.00 -0.474 OA BRANCH 28 29 ATOM 29 C LIG 1 11.707 2.066 1.222 0.00 0.00 +0.256 C ATOM 30 C LIG 1 12.608 3.268 0.964 0.00 0.00 +0.062 C BRANCH 29 34 ATOM 31 C LIG 1 12.419 -1.335 2.788 0.00 0.00 +0.128 C ATOM 32 N LIG 1 11.806 -0.212 2.126 0.00 0.00 -0.315 N ATOM 33 H LIG 1 11.117 -0.394 1.407 0.00 0.00 +0.148 HD ATOM 34 C LIG 1 12.457 1.010 2.060 0.00 0.00 +0.253 C ATOM 35 O LIG 1 13.499 1.235 2.669 0.00 0.00 -0.272 OA ENDBRANCH 29 34 ENDBRANCH 28 29 ENDBRANCH 16 28 ENDBRANCH 14 24 ENDBRANCH 7 14 ENDBRANCH 1 12 BRANCH 4 36 ATOM 36 C LIG 1 -2.246 -1.682 0.045 0.00 0.00 +0.088 C BRANCH 36 37 ATOM 37 N LIG 1 -2.316 -1.457 1.497 0.00 0.00 -0.299 NA ATOM 38 C LIG 1 -2.767 -0.096 1.864 0.00 0.00 +0.103 C ATOM 39 C LIG 1 -4.250 0.220 1.552 0.00 0.00 +0.120 C ATOM 40 N LIG 1 -5.164 -0.799 2.120 0.00 0.00 -0.327 N ATOM 41 C LIG 1 -4.747 -2.194 1.828 0.00 0.00 +0.120 C ATOM 42 C LIG 1 -3.246 -2.416 2.138 0.00 0.00 +0.103 C BRANCH 40 43 ATOM 43 C LIG 1 -6.549 -0.560 2.038 0.00 0.00 +0.031 A ATOM 44 C LIG 1 -7.092 0.537 1.343 0.00 0.00 +0.037 A ATOM 45 C LIG 1 -8.466 0.703 1.324 0.00 0.00 +0.051 A ATOM 46 C LIG 1 -9.282 1.733 0.685 0.00 0.00 +0.255 C ATOM 47 N LIG 1 -10.586 1.455 0.998 0.00 0.00 -0.222 N ATOM 48 C LIG 1 -10.687 0.300 1.725 0.00 0.00 +0.254 C ATOM 49 O LIG 1 -11.684 -0.286 2.104 0.00 0.00 -0.270 OA ATOM 50 O LIG 1 -8.834 2.649 0.020 0.00 0.00 -0.270 OA ATOM 51 C LIG 1 -9.323 -0.163 1.966 0.00 0.00 +0.050 A ATOM 52 C LIG 1 -8.851 -1.240 2.679 0.00 0.00 +0.015 A ATOM 53 C LIG 1 -7.461 -1.420 2.716 0.00 0.00 +0.024 A BRANCH 47 54 ATOM 54 C LIG 1 -11.704 2.181 0.416 0.00 0.00 +0.171 C ATOM 55 C LIG 1 -12.222 1.415 -0.808 0.00 0.00 +0.240 C ATOM 56 O LIG 1 -11.540 0.629 -1.465 0.00 0.00 -0.273 OA ATOM 57 N LIG 1 -13.508 1.714 -1.199 0.00 0.00 -0.255 N ATOM 58 H LIG 1 -13.848 1.227 -2.018 0.00 0.00 +0.158 HD ATOM 59 C LIG 1 -14.417 2.525 -0.563 0.00 0.00 +0.219 C ATOM 60 O LIG 1 -15.548 2.684 -1.014 0.00 0.00 -0.275 OA ATOM 61 C LIG 1 -13.929 3.253 0.669 0.00 0.00 +0.098 C ATOM 62 C LIG 1 -12.849 2.458 1.387 0.00 0.00 +0.041 C ENDBRANCH 47 54 ENDBRANCH 40 43 ENDBRANCH 36 37 ENDBRANCH 4 36 TORSDOF 10