REMARK Name = BDB038101 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.538 -4.187 1.553 0.00 0.00 -0.299 N ATOM 2 C LIG 1 1.374 -4.976 1.922 0.00 0.00 +0.110 C ATOM 3 C LIG 1 0.242 -4.066 2.397 0.00 0.00 +0.050 C ATOM 4 C LIG 1 0.115 -2.785 1.557 0.00 0.00 +0.121 C ATOM 5 C LIG 1 0.900 -2.889 0.250 0.00 0.00 +0.050 C ATOM 6 C LIG 1 2.376 -3.123 0.564 0.00 0.00 +0.110 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 5.726 -3.230 2.878 0.00 0.00 +0.147 A ATOM 8 C LIG 1 5.823 -4.015 4.016 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 7.168 -3.966 5.085 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 4.773 -4.869 4.247 0.00 0.00 +0.137 A ATOM 11 N LIG 1 3.688 -4.951 3.453 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 3.641 -4.147 2.380 0.00 0.00 +0.220 A ATOM 13 N LIG 1 4.638 -3.297 2.081 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 6.723 -2.250 2.617 0.00 0.00 -0.298 N ATOM 15 H LIG 1 7.616 -2.564 2.995 0.00 0.00 +0.154 HD BRANCH 14 20 ATOM 16 N LIG 1 7.874 0.644 -2.131 0.00 0.00 -0.305 N ATOM 17 C LIG 1 7.549 -0.109 -0.962 0.00 0.00 +0.052 A ATOM 18 C LIG 1 7.872 0.417 0.297 0.00 0.00 +0.004 A ATOM 19 C LIG 1 7.584 -0.309 1.466 0.00 0.00 +0.033 A ATOM 20 C LIG 1 6.940 -1.549 1.410 0.00 0.00 +0.033 A ATOM 21 C LIG 1 6.632 -2.073 0.155 0.00 0.00 +0.025 A ATOM 22 C LIG 1 8.497 1.734 0.406 0.00 0.00 +0.061 A ATOM 23 C LIG 1 8.816 2.445 -0.687 0.00 0.00 +0.186 A ATOM 24 C LIG 1 6.930 -1.363 -1.016 0.00 0.00 +0.028 A ATOM 25 C LIG 1 8.541 1.867 -2.054 0.00 0.00 +0.294 A ATOM 26 O LIG 1 8.902 2.500 -3.050 0.00 0.00 -0.264 OA BRANCH 16 28 ATOM 27 C LIG 1 8.716 -0.779 -3.975 0.00 0.00 +0.027 C ATOM 28 C LIG 1 7.598 0.120 -3.468 0.00 0.00 +0.122 C ENDBRANCH 16 28 BRANCH 23 29 ATOM 29 O LIG 1 9.390 3.701 -0.693 0.00 0.00 -0.477 OA BRANCH 29 30 ATOM 30 C LIG 1 9.592 4.373 0.544 0.00 0.00 +0.324 C BRANCH 30 31 ATOM 31 C LIG 1 10.146 5.780 0.308 0.00 0.00 +0.250 C ATOM 32 N LIG 1 10.504 6.043 -0.996 0.00 0.00 -0.316 N ATOM 33 H LIG 1 10.201 5.367 -1.695 0.00 0.00 +0.148 HD ATOM 34 C LIG 1 10.931 7.349 -1.422 0.00 0.00 +0.128 C ATOM 35 O LIG 1 10.266 6.592 1.223 0.00 0.00 -0.272 OA ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 23 29 ENDBRANCH 14 20 ENDBRANCH 7 14 ENDBRANCH 1 12 BRANCH 4 36 ATOM 36 O LIG 1 -1.252 -2.502 1.236 0.00 0.00 -0.376 OA BRANCH 36 37 ATOM 37 C LIG 1 -2.002 -2.029 2.354 0.00 0.00 +0.163 C BRANCH 37 38 ATOM 38 C LIG 1 -3.398 -1.572 1.916 0.00 0.00 +0.018 C ATOM 39 C LIG 1 -3.330 -0.393 0.937 0.00 0.00 +0.024 C ATOM 40 C LIG 1 -4.734 0.072 0.552 0.00 0.00 +0.105 C ATOM 41 N LIG 1 -5.507 -1.044 -0.017 0.00 0.00 -0.330 N ATOM 42 C LIG 1 -5.597 -2.227 0.862 0.00 0.00 +0.105 C ATOM 43 C LIG 1 -4.201 -2.705 1.266 0.00 0.00 +0.024 C BRANCH 41 44 ATOM 44 C LIG 1 -6.726 -0.727 -0.650 0.00 0.00 +0.030 A ATOM 45 C LIG 1 -7.397 0.493 -0.458 0.00 0.00 +0.037 A ATOM 46 C LIG 1 -8.596 0.697 -1.121 0.00 0.00 +0.051 A ATOM 47 C LIG 1 -9.501 1.844 -1.099 0.00 0.00 +0.255 C ATOM 48 N LIG 1 -10.571 1.517 -1.888 0.00 0.00 -0.222 N ATOM 49 C LIG 1 -10.401 0.291 -2.476 0.00 0.00 +0.254 C ATOM 50 O LIG 1 -11.131 -0.287 -3.258 0.00 0.00 -0.270 OA ATOM 51 O LIG 1 -9.284 2.875 -0.490 0.00 0.00 -0.270 OA ATOM 52 C LIG 1 -9.141 -0.246 -1.967 0.00 0.00 +0.050 A ATOM 53 C LIG 1 -8.514 -1.447 -2.209 0.00 0.00 +0.015 A ATOM 54 C LIG 1 -7.301 -1.674 -1.545 0.00 0.00 +0.024 A BRANCH 48 55 ATOM 55 C LIG 1 -11.656 2.419 -2.243 0.00 0.00 +0.171 C ATOM 56 C LIG 1 -11.144 3.461 -3.245 0.00 0.00 +0.240 C ATOM 57 O LIG 1 -10.179 3.283 -3.987 0.00 0.00 -0.273 OA ATOM 58 N LIG 1 -11.882 4.620 -3.330 0.00 0.00 -0.255 N ATOM 59 H LIG 1 -11.552 5.305 -3.997 0.00 0.00 +0.158 HD ATOM 60 C LIG 1 -12.950 5.002 -2.556 0.00 0.00 +0.219 C ATOM 61 O LIG 1 -13.497 6.088 -2.722 0.00 0.00 -0.275 OA ATOM 62 C LIG 1 -13.446 3.994 -1.545 0.00 0.00 +0.098 C ATOM 63 C LIG 1 -12.311 3.109 -1.049 0.00 0.00 +0.041 C ENDBRANCH 48 55 ENDBRANCH 41 44 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 4 36 TORSDOF 12