REMARK Name = BDB038129 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.425 -0.902 -2.203 0.00 0.00 -0.297 N ATOM 2 C LIG 1 1.054 -0.413 -2.411 0.00 0.00 +0.123 C ATOM 3 C LIG 1 0.015 -1.378 -1.795 0.00 0.00 +0.103 C ATOM 4 N LIG 1 0.251 -1.748 -0.380 0.00 0.00 -0.299 NA ATOM 5 C LIG 1 1.632 -2.280 -0.285 0.00 0.00 +0.103 C ATOM 6 C LIG 1 2.742 -1.357 -0.843 0.00 0.00 +0.123 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 5.621 0.632 -2.861 0.00 0.00 +0.147 A ATOM 8 C LIG 1 5.322 1.468 -3.930 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 6.488 2.483 -4.686 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 4.025 1.448 -4.373 0.00 0.00 +0.137 A ATOM 11 N LIG 1 3.063 0.686 -3.821 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 3.405 -0.094 -2.782 0.00 0.00 +0.220 A ATOM 13 N LIG 1 4.661 -0.133 -2.297 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 6.933 0.660 -2.326 0.00 0.00 -0.298 N ATOM 15 H LIG 1 7.575 1.161 -2.932 0.00 0.00 +0.154 HD BRANCH 14 24 ATOM 16 C LIG 1 11.564 -0.596 1.460 0.00 0.00 +0.186 A ATOM 17 C LIG 1 10.964 -1.823 2.111 0.00 0.00 +0.293 A ATOM 18 O LIG 1 11.596 -2.401 2.998 0.00 0.00 -0.264 OA ATOM 19 N LIG 1 9.704 -2.240 1.686 0.00 0.00 -0.308 N ATOM 20 C LIG 1 9.129 -3.425 2.303 0.00 0.00 +0.152 C ATOM 21 C LIG 1 8.977 -1.544 0.678 0.00 0.00 +0.052 A ATOM 22 C LIG 1 9.545 -0.413 0.087 0.00 0.00 +0.004 A ATOM 23 C LIG 1 8.851 0.285 -0.916 0.00 0.00 +0.033 A ATOM 24 C LIG 1 7.584 -0.125 -1.359 0.00 0.00 +0.033 A ATOM 25 C LIG 1 7.020 -1.239 -0.742 0.00 0.00 +0.025 A ATOM 26 C LIG 1 7.706 -1.948 0.254 0.00 0.00 +0.028 A ATOM 27 C LIG 1 10.864 0.049 0.513 0.00 0.00 +0.061 A BRANCH 16 28 ATOM 28 O LIG 1 12.817 -0.241 1.921 0.00 0.00 -0.477 OA BRANCH 28 29 ATOM 29 C LIG 1 13.390 0.997 1.551 0.00 0.00 +0.324 C BRANCH 29 33 ATOM 30 C LIG 1 15.617 2.363 -1.211 0.00 0.00 +0.128 C ATOM 31 N LIG 1 14.854 2.189 0.000 0.00 0.00 -0.316 N ATOM 32 H LIG 1 15.164 2.684 0.827 0.00 0.00 +0.148 HD ATOM 33 C LIG 1 14.042 1.078 0.162 0.00 0.00 +0.250 C ATOM 34 O LIG 1 13.844 0.265 -0.735 0.00 0.00 -0.272 OA ENDBRANCH 29 33 ENDBRANCH 28 29 ENDBRANCH 16 28 ENDBRANCH 14 24 ENDBRANCH 7 14 ENDBRANCH 1 12 BRANCH 4 35 ATOM 35 C LIG 1 0.047 -0.637 0.563 0.00 0.00 +0.088 C BRANCH 35 36 ATOM 36 C LIG 1 -1.409 -0.137 0.658 0.00 0.00 +0.006 C ATOM 37 C LIG 1 -1.534 0.959 1.726 0.00 0.00 +0.024 C ATOM 38 C LIG 1 -2.948 1.554 1.760 0.00 0.00 +0.105 C ATOM 39 N LIG 1 -3.963 0.549 1.419 0.00 0.00 -0.330 N ATOM 40 C LIG 1 -3.617 -0.830 1.770 0.00 0.00 +0.105 C ATOM 41 C LIG 1 -2.407 -1.278 0.946 0.00 0.00 +0.024 C BRANCH 39 42 ATOM 42 C LIG 1 -5.301 0.918 1.307 0.00 0.00 +0.033 A ATOM 43 C LIG 1 -6.234 0.076 0.677 0.00 0.00 +0.069 A ATOM 44 C LIG 1 -7.594 0.414 0.545 0.00 0.00 +0.135 A ATOM 45 C LIG 1 -8.049 1.660 0.991 0.00 0.00 +0.078 A ATOM 46 C LIG 1 -7.130 2.520 1.604 0.00 0.00 +0.018 A ATOM 47 C LIG 1 -5.785 2.153 1.755 0.00 0.00 +0.024 A BRANCH 45 48 ATOM 48 C LIG 1 -9.458 2.154 0.869 0.00 0.00 +0.248 C ATOM 49 N LIG 1 -10.348 1.379 0.168 0.00 0.00 -0.300 N ATOM 50 H LIG 1 -9.979 0.589 -0.362 0.00 0.00 +0.150 HD ATOM 51 O LIG 1 -9.790 3.223 1.375 0.00 0.00 -0.270 OA BRANCH 49 52 ATOM 52 C LIG 1 -11.702 1.813 -0.125 0.00 0.00 +0.160 C ATOM 53 C LIG 1 -12.295 0.910 -1.213 0.00 0.00 +0.240 C ATOM 54 O LIG 1 -11.619 0.157 -1.911 0.00 0.00 -0.273 OA ATOM 55 N LIG 1 -13.657 0.987 -1.378 0.00 0.00 -0.255 N ATOM 56 H LIG 1 -14.034 0.363 -2.079 0.00 0.00 +0.158 HD ATOM 57 C LIG 1 -14.551 1.350 -0.404 0.00 0.00 +0.219 C ATOM 58 O LIG 1 -15.731 1.019 -0.475 0.00 0.00 -0.275 OA ATOM 59 C LIG 1 -14.010 2.189 0.729 0.00 0.00 +0.098 C ATOM 60 C LIG 1 -12.602 1.755 1.106 0.00 0.00 +0.041 C ENDBRANCH 49 52 ENDBRANCH 45 48 BRANCH 44 61 ATOM 61 O LIG 1 -8.459 -0.433 -0.103 0.00 0.00 -0.489 OA BRANCH 61 62 ATOM 62 C LIG 1 -8.459 -1.791 0.372 0.00 0.00 +0.167 C ATOM 63 C LIG 1 -9.864 -2.100 0.879 0.00 0.00 +0.051 C ATOM 64 C LIG 1 -8.100 -2.702 -0.795 0.00 0.00 +0.051 C ENDBRANCH 61 62 ENDBRANCH 44 61 ENDBRANCH 39 42 ENDBRANCH 35 36 ENDBRANCH 4 35 TORSDOF 13