REMARK Name = BDB038277 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -3.032 2.027 -1.722 0.00 0.00 -0.298 N ATOM 2 C LIG 1 -1.927 2.931 -1.621 0.00 0.00 +0.117 C ATOM 3 C LIG 1 -1.326 1.989 -0.552 0.00 0.00 +0.016 C ATOM 4 C LIG 1 -0.200 1.086 -1.067 0.00 0.00 +0.094 C ATOM 5 N LIG 1 0.931 1.291 -0.133 0.00 0.00 -0.301 NA ATOM 6 C LIG 1 0.730 2.643 0.411 0.00 0.00 +0.085 C ATOM 7 C LIG 1 -0.766 2.662 0.690 0.00 0.00 +0.026 C ATOM 8 C LIG 1 -2.744 1.386 -0.473 0.00 0.00 +0.117 C ENDROOT BRANCH 1 14 ATOM 9 C LIG 1 -4.643 -0.365 -3.869 0.00 0.00 +0.147 A ATOM 10 C LIG 1 -4.254 0.065 -5.131 0.00 0.00 +0.099 A ATOM 11 CL LIG 1 -4.718 -0.727 -6.585 0.00 0.00 -0.078 Cl ATOM 12 C LIG 1 -3.453 1.180 -5.172 0.00 0.00 +0.137 A ATOM 13 N LIG 1 -3.039 1.840 -4.074 0.00 0.00 -0.221 NA ATOM 14 C LIG 1 -3.442 1.364 -2.885 0.00 0.00 +0.220 A ATOM 15 N LIG 1 -4.232 0.284 -2.758 0.00 0.00 -0.198 NA BRANCH 9 16 ATOM 16 N LIG 1 -5.519 -1.474 -3.765 0.00 0.00 -0.298 N ATOM 17 H LIG 1 -5.263 -2.198 -4.428 0.00 0.00 +0.154 HD BRANCH 16 25 ATOM 18 C LIG 1 -8.655 -1.133 1.511 0.00 0.00 +0.186 A ATOM 19 C LIG 1 -9.222 -2.532 1.484 0.00 0.00 +0.294 A ATOM 20 O LIG 1 -10.039 -2.848 2.353 0.00 0.00 -0.264 OA ATOM 21 N LIG 1 -8.777 -3.419 0.493 0.00 0.00 -0.303 N ATOM 22 C LIG 1 -7.944 -2.958 -0.584 0.00 0.00 +0.053 A ATOM 23 C LIG 1 -7.454 -1.646 -0.553 0.00 0.00 +0.004 A ATOM 24 C LIG 1 -6.633 -1.153 -1.587 0.00 0.00 +0.033 A ATOM 25 C LIG 1 -6.272 -1.947 -2.676 0.00 0.00 +0.033 A ATOM 26 C LIG 1 -6.794 -3.242 -2.723 0.00 0.00 +0.025 A ATOM 27 C LIG 1 -7.611 -3.742 -1.696 0.00 0.00 +0.028 A ATOM 28 C LIG 1 -7.809 -0.752 0.543 0.00 0.00 +0.061 A BRANCH 21 29 ATOM 29 C LIG 1 -9.275 -4.812 0.524 0.00 0.00 +0.085 C ATOM 30 C LIG 1 -10.739 -4.901 0.091 0.00 0.00 +0.030 C ATOM 31 C LIG 1 -9.045 -5.517 1.870 0.00 0.00 +0.030 C ENDBRANCH 21 29 BRANCH 18 32 ATOM 32 O LIG 1 -9.074 -0.351 2.571 0.00 0.00 -0.477 OA BRANCH 32 33 ATOM 33 C LIG 1 -8.489 0.916 2.794 0.00 0.00 +0.324 C BRANCH 33 37 ATOM 34 C LIG 1 -8.845 4.507 1.599 0.00 0.00 +0.128 C ATOM 35 N LIG 1 -8.444 3.302 2.281 0.00 0.00 -0.316 N ATOM 36 H LIG 1 -8.034 3.393 3.202 0.00 0.00 +0.148 HD ATOM 37 C LIG 1 -8.957 2.073 1.898 0.00 0.00 +0.250 C ATOM 38 O LIG 1 -9.687 1.934 0.923 0.00 0.00 -0.272 OA ENDBRANCH 33 37 ENDBRANCH 32 33 ENDBRANCH 18 32 ENDBRANCH 16 25 ENDBRANCH 9 16 ENDBRANCH 1 14 BRANCH 5 39 ATOM 39 C LIG 1 2.228 1.113 -0.800 0.00 0.00 +0.088 C BRANCH 39 40 ATOM 40 C LIG 1 3.334 0.525 0.106 0.00 0.00 +0.006 C ATOM 41 C LIG 1 3.673 1.398 1.324 0.00 0.00 +0.024 C ATOM 42 C LIG 1 4.863 0.845 2.107 0.00 0.00 +0.105 C ATOM 43 N LIG 1 6.015 0.625 1.232 0.00 0.00 -0.329 N ATOM 44 C LIG 1 5.766 -0.253 0.086 0.00 0.00 +0.105 C ATOM 45 C LIG 1 4.602 0.294 -0.741 0.00 0.00 +0.024 C BRANCH 43 46 ATOM 46 C LIG 1 7.098 1.485 1.208 0.00 0.00 +0.043 A ATOM 47 C LIG 1 8.414 1.076 0.981 0.00 0.00 +0.070 A ATOM 48 C LIG 1 9.023 -0.259 0.807 0.00 0.00 +0.256 C ATOM 49 N LIG 1 10.368 -0.067 0.606 0.00 0.00 -0.222 N ATOM 50 C LIG 1 10.709 1.246 0.728 0.00 0.00 +0.255 C ATOM 51 O LIG 1 11.811 1.761 0.685 0.00 0.00 -0.270 OA ATOM 52 O LIG 1 8.448 -1.332 0.833 0.00 0.00 -0.269 OA ATOM 53 C LIG 1 9.470 1.982 0.956 0.00 0.00 +0.051 A ATOM 54 C LIG 1 9.310 3.337 1.159 0.00 0.00 +0.014 A ATOM 55 C LIG 1 8.018 3.783 1.404 0.00 0.00 +0.003 A ATOM 56 C LIG 1 6.940 2.871 1.432 0.00 0.00 +0.024 A BRANCH 49 57 ATOM 57 C LIG 1 11.317 -1.168 0.530 0.00 0.00 +0.171 C ATOM 58 C LIG 1 11.978 -1.369 1.899 0.00 0.00 +0.240 C ATOM 59 O LIG 1 11.489 -0.992 2.963 0.00 0.00 -0.273 OA ATOM 60 N LIG 1 13.161 -2.076 1.891 0.00 0.00 -0.255 N ATOM 61 H LIG 1 13.591 -2.225 2.793 0.00 0.00 +0.158 HD ATOM 62 C LIG 1 13.897 -2.473 0.802 0.00 0.00 +0.219 C ATOM 63 O LIG 1 14.975 -3.043 0.941 0.00 0.00 -0.275 OA ATOM 64 C LIG 1 13.283 -2.229 -0.557 0.00 0.00 +0.098 C ATOM 65 C LIG 1 12.386 -1.000 -0.547 0.00 0.00 +0.041 C ENDBRANCH 49 57 ENDBRANCH 43 46 ENDBRANCH 39 40 ENDBRANCH 5 39 TORSDOF 11