REMARK Name = BDB004232 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.119 1.555 1.017 0.00 0.00 +0.006 C ATOM 2 C LIG 1 -0.758 1.037 2.165 0.00 0.00 +0.024 C ATOM 3 C LIG 1 -1.896 0.144 1.664 0.00 0.00 +0.108 C ATOM 4 N LIG 1 -2.493 0.681 0.440 0.00 0.00 -0.300 N ATOM 5 C LIG 1 -2.252 2.081 0.126 0.00 0.00 +0.108 C ATOM 6 C LIG 1 -0.744 2.336 0.000 0.00 0.00 +0.024 C ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 -3.766 0.190 0.164 0.00 0.00 +0.218 A ATOM 8 N LIG 1 -4.617 0.937 -0.558 0.00 0.00 -0.222 NA ATOM 9 C LIG 1 -5.839 0.433 -0.822 0.00 0.00 +0.120 A ATOM 10 C LIG 1 -6.260 -0.815 -0.421 0.00 0.00 -0.003 A ATOM 11 C LIG 1 -5.322 -1.506 0.314 0.00 0.00 +0.120 A ATOM 12 N LIG 1 -4.096 -1.034 0.613 0.00 0.00 -0.222 NA BRANCH 10 13 ATOM 13 C LIG 1 -7.629 -1.389 -0.707 0.00 0.00 +0.066 C ATOM 14 C LIG 1 -8.686 -0.996 0.360 0.00 0.00 +0.068 C ATOM 15 C LIG 1 -10.060 -1.494 -0.104 0.00 0.00 +0.238 C ATOM 16 O LIG 1 -10.465 -1.005 -1.383 0.00 0.00 -0.491 OA ATOM 17 C LIG 1 -9.517 -1.071 -2.367 0.00 0.00 +0.128 A ATOM 18 C LIG 1 -10.007 -0.929 -3.669 0.00 0.00 +0.091 A ATOM 19 C LIG 1 -9.130 -0.994 -4.744 0.00 0.00 +0.120 A ATOM 20 C LIG 1 -7.774 -1.202 -4.537 0.00 0.00 +0.046 A ATOM 21 C LIG 1 -7.285 -1.331 -3.235 0.00 0.00 +0.011 A ATOM 22 C LIG 1 -8.147 -1.231 -2.127 0.00 0.00 +0.003 A BRANCH 14 23 ATOM 23 C LIG 1 -8.693 0.465 0.809 0.00 0.00 -0.040 A ATOM 24 C LIG 1 -8.120 0.796 2.051 0.00 0.00 +0.004 A ATOM 25 C LIG 1 -8.083 2.119 2.498 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -8.617 3.135 1.712 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -9.186 2.828 0.480 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -9.223 1.504 0.031 0.00 0.00 +0.004 A ENDBRANCH 14 23 BRANCH 19 29 ATOM 29 O LIG 1 -9.566 -0.867 -6.029 0.00 0.00 -0.507 OA ATOM 30 H LIG 1 -10.528 -0.734 -6.018 0.00 0.00 +0.292 HD ENDBRANCH 19 29 ENDBRANCH 10 13 ENDBRANCH 4 7 BRANCH 1 31 ATOM 31 C LIG 1 0.893 0.420 0.300 0.00 0.00 +0.088 C BRANCH 31 42 ATOM 32 N LIG 1 9.153 0.476 -0.579 0.00 0.00 -0.281 N ATOM 33 C LIG 1 8.876 -0.791 -1.056 0.00 0.00 +0.248 C ATOM 34 O LIG 1 9.494 -1.439 -1.878 0.00 0.00 -0.270 OA ATOM 35 C LIG 1 7.656 -1.240 -0.378 0.00 0.00 +0.045 A ATOM 36 C LIG 1 6.976 -2.432 -0.502 0.00 0.00 +0.015 A ATOM 37 C LIG 1 5.832 -2.609 0.285 0.00 0.00 +0.027 A ATOM 38 C LIG 1 5.364 -1.608 1.173 0.00 0.00 +0.073 A ATOM 39 N LIG 1 4.202 -1.798 1.946 0.00 0.00 -0.318 N ATOM 40 C LIG 1 3.757 -0.581 2.671 0.00 0.00 +0.125 C ATOM 41 C LIG 1 2.865 0.316 1.760 0.00 0.00 +0.110 C ATOM 42 N LIG 1 1.699 -0.418 1.206 0.00 0.00 -0.299 NA ATOM 43 C LIG 1 2.187 -1.621 0.483 0.00 0.00 +0.103 C ATOM 44 C LIG 1 4.970 0.177 3.208 0.00 0.00 +0.252 C ATOM 45 O LIG 1 5.841 0.606 2.156 0.00 0.00 -0.488 OA ATOM 46 C LIG 1 3.055 -2.538 1.376 0.00 0.00 +0.121 C ATOM 47 C LIG 1 6.140 -0.424 1.297 0.00 0.00 +0.147 A ATOM 48 C LIG 1 7.258 -0.243 0.502 0.00 0.00 +0.025 A ATOM 49 C LIG 1 8.194 0.911 0.426 0.00 0.00 +0.148 C BRANCH 32 56 ATOM 50 O LIG 1 13.230 -0.461 -3.334 0.00 0.00 -0.275 OA ATOM 51 C LIG 1 12.369 0.021 -2.600 0.00 0.00 +0.219 C ATOM 52 N LIG 1 11.432 0.889 -3.097 0.00 0.00 -0.255 N ATOM 53 H LIG 1 11.460 1.036 -4.096 0.00 0.00 +0.158 HD ATOM 54 C LIG 1 10.404 1.510 -2.430 0.00 0.00 +0.240 C ATOM 55 O LIG 1 9.571 2.178 -3.043 0.00 0.00 -0.273 OA ATOM 56 C LIG 1 10.321 1.279 -0.918 0.00 0.00 +0.163 C ATOM 57 C LIG 1 11.636 0.783 -0.322 0.00 0.00 +0.041 C ATOM 58 C LIG 1 12.284 -0.323 -1.134 0.00 0.00 +0.098 C ENDBRANCH 32 56 ENDBRANCH 31 42 ENDBRANCH 1 31 TORSDOF 7