REMARK Name = BDB021101 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.959 0.992 1.581 0.00 0.00 +0.244 C ATOM 2 N LIG 1 -0.140 1.935 0.994 0.00 0.00 -0.311 N ATOM 3 H LIG 1 -0.562 2.670 0.441 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 -0.589 0.217 2.454 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 9 ATOM 5 C LIG 1 -4.035 1.215 -0.634 0.00 0.00 +0.142 A ATOM 6 C LIG 1 -5.062 0.879 0.284 0.00 0.00 +0.076 A ATOM 7 C LIG 1 -4.705 0.577 1.603 0.00 0.00 +0.028 A ATOM 8 C LIG 1 -3.369 0.611 2.011 0.00 0.00 +0.015 A ATOM 9 C LIG 1 -2.368 0.966 1.105 0.00 0.00 +0.040 A ATOM 10 C LIG 1 -2.698 1.256 -0.224 0.00 0.00 +0.060 A BRANCH 5 12 ATOM 11 C LIG 1 -3.479 1.728 -2.904 0.00 0.00 +0.277 C ATOM 12 O LIG 1 -4.470 1.484 -1.913 0.00 0.00 -0.493 OA ENDBRANCH 5 12 BRANCH 6 13 ATOM 13 N LIG 1 -6.387 0.866 -0.180 0.00 0.00 -0.281 N ATOM 14 H LIG 1 -6.483 1.082 -1.164 0.00 0.00 +0.155 HD BRANCH 13 15 ATOM 15 C LIG 1 -7.623 0.604 0.391 0.00 0.00 +0.222 A ATOM 16 N LIG 1 -8.668 0.687 -0.442 0.00 0.00 -0.195 NA ATOM 17 C LIG 1 -9.922 0.434 0.019 0.00 0.00 +0.163 A ATOM 18 N LIG 1 -10.992 0.537 -0.908 0.00 0.00 -0.326 N ATOM 19 C LIG 1 -11.857 -0.558 -1.100 0.00 0.00 +0.056 A ATOM 20 C LIG 1 -12.593 -1.087 -0.033 0.00 0.00 +0.063 A ATOM 21 C LIG 1 -12.616 -0.477 1.316 0.00 0.00 +0.261 A ATOM 22 N LIG 1 -11.451 -0.037 1.955 0.00 0.00 -0.307 N ATOM 23 C LIG 1 -11.575 0.265 3.381 0.00 0.00 +0.152 C ATOM 24 O LIG 1 -13.708 -0.487 1.895 0.00 0.00 -0.267 OA ATOM 25 C LIG 1 -13.450 -2.191 -0.229 0.00 0.00 +0.015 A ATOM 26 C LIG 1 -13.570 -2.792 -1.478 0.00 0.00 +0.001 A ATOM 27 C LIG 1 -12.844 -2.286 -2.545 0.00 0.00 +0.002 A ATOM 28 C LIG 1 -12.003 -1.184 -2.357 0.00 0.00 +0.026 A ATOM 29 C LIG 1 -10.637 1.325 -2.093 0.00 0.00 +0.151 C ATOM 30 C LIG 1 -10.158 0.120 1.356 0.00 0.00 +0.106 A ATOM 31 C LIG 1 -9.007 0.076 2.128 0.00 0.00 +0.144 A ATOM 32 N LIG 1 -7.755 0.299 1.681 0.00 0.00 -0.220 NA ENDBRANCH 13 15 ENDBRANCH 6 13 ENDBRANCH 1 9 BRANCH 2 33 ATOM 33 C LIG 1 1.232 2.123 1.417 0.00 0.00 +0.104 C BRANCH 33 34 ATOM 34 C LIG 1 2.198 2.096 0.236 0.00 0.00 +0.020 C BRANCH 34 35 ATOM 35 C LIG 1 2.175 0.802 -0.588 0.00 0.00 +0.020 C BRANCH 35 36 ATOM 36 C LIG 1 2.392 -0.486 0.208 0.00 0.00 +0.104 C BRANCH 36 37 ATOM 37 N LIG 1 3.611 -0.480 0.989 0.00 0.00 -0.313 N ATOM 38 H LIG 1 3.530 -0.355 1.991 0.00 0.00 +0.149 HD ATOM 39 C LIG 1 4.856 -0.643 0.410 0.00 0.00 +0.251 C ATOM 40 O LIG 1 5.012 -0.802 -0.796 0.00 0.00 -0.272 OA BRANCH 39 41 ATOM 41 C LIG 1 6.007 -0.633 1.427 0.00 0.00 +0.324 C BRANCH 41 42 ATOM 42 O LIG 1 7.311 -0.459 0.903 0.00 0.00 -0.482 OA BRANCH 42 43 ATOM 43 C LIG 1 7.969 -1.530 0.384 0.00 0.00 +0.134 A ATOM 44 C LIG 1 9.305 -1.358 0.060 0.00 0.00 +0.091 A ATOM 45 C LIG 1 10.195 -0.197 0.190 0.00 0.00 +0.258 C ATOM 46 N LIG 1 11.431 -0.594 -0.253 0.00 0.00 -0.222 N ATOM 47 C LIG 1 11.413 -1.882 -0.705 0.00 0.00 +0.255 C ATOM 48 O LIG 1 12.309 -2.532 -1.207 0.00 0.00 -0.270 OA ATOM 49 O LIG 1 9.888 0.895 0.632 0.00 0.00 -0.269 OA ATOM 50 C LIG 1 10.060 -2.385 -0.484 0.00 0.00 +0.053 A ATOM 51 C LIG 1 9.537 -3.635 -0.742 0.00 0.00 +0.014 A ATOM 52 C LIG 1 8.193 -3.834 -0.429 0.00 0.00 +0.004 A ATOM 53 C LIG 1 7.417 -2.793 0.128 0.00 0.00 +0.046 A BRANCH 46 54 ATOM 54 C LIG 1 12.552 0.323 -0.390 0.00 0.00 +0.171 C ATOM 55 C LIG 1 12.686 0.750 -1.855 0.00 0.00 +0.240 C ATOM 56 O LIG 1 11.767 0.710 -2.670 0.00 0.00 -0.273 OA ATOM 57 N LIG 1 13.913 1.264 -2.215 0.00 0.00 -0.255 N ATOM 58 H LIG 1 14.000 1.560 -3.178 0.00 0.00 +0.158 HD ATOM 59 C LIG 1 15.066 1.295 -1.470 0.00 0.00 +0.219 C ATOM 60 O LIG 1 16.112 1.731 -1.941 0.00 0.00 -0.275 OA ATOM 61 C LIG 1 14.959 0.829 -0.037 0.00 0.00 +0.098 C ATOM 62 C LIG 1 13.879 -0.232 0.121 0.00 0.00 +0.041 C ENDBRANCH 46 54 ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 39 41 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 2 33 TORSDOF 13