REMARK Name = BDB021529 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.165 0.587 -0.943 0.00 0.00 +0.123 A ATOM 2 C LIG 1 -2.122 0.374 0.439 0.00 0.00 +0.069 A ATOM 3 C LIG 1 -0.967 0.638 1.218 0.00 0.00 +0.045 A ATOM 4 N LIG 1 -0.968 0.402 2.602 0.00 0.00 -0.331 N ATOM 5 C LIG 1 0.113 -0.499 3.013 0.00 0.00 +0.123 C ATOM 6 C LIG 1 1.387 0.291 3.284 0.00 0.00 +0.127 C ATOM 7 N LIG 1 2.108 0.749 2.097 0.00 0.00 -0.293 N ATOM 8 C LIG 1 1.445 1.581 1.175 0.00 0.00 +0.249 C ATOM 9 O LIG 1 1.980 2.598 0.726 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 -2.231 0.240 3.317 0.00 0.00 +0.129 C ATOM 11 C LIG 1 0.161 1.152 0.546 0.00 0.00 +0.058 A ATOM 12 C LIG 1 0.110 1.370 -0.847 0.00 0.00 +0.018 A ATOM 13 C LIG 1 -1.037 1.084 -1.581 0.00 0.00 +0.046 A ENDROOT BRANCH 1 14 ATOM 14 O LIG 1 -3.223 0.356 -1.775 0.00 0.00 -0.489 OA BRANCH 14 20 ATOM 15 C LIG 1 -9.552 0.811 -0.571 0.00 0.00 +0.109 C ATOM 16 C LIG 1 -8.764 -0.228 -1.327 0.00 0.00 +0.212 C ATOM 17 N LIG 1 -7.372 -0.123 -1.293 0.00 0.00 -0.301 N ATOM 18 C LIG 1 -6.669 0.643 -0.264 0.00 0.00 +0.111 C ATOM 19 C LIG 1 -5.283 1.086 -0.711 0.00 0.00 +0.063 C ATOM 20 C LIG 1 -4.468 -0.096 -1.237 0.00 0.00 +0.176 C ATOM 21 C LIG 1 -5.237 -0.754 -2.384 0.00 0.00 +0.063 C ATOM 22 C LIG 1 -6.617 -1.203 -1.927 0.00 0.00 +0.111 C ATOM 23 O LIG 1 -9.350 -1.114 -1.950 0.00 0.00 -0.276 OA ENDBRANCH 14 20 ENDBRANCH 1 14 BRANCH 7 24 ATOM 24 C LIG 1 3.529 1.074 2.288 0.00 0.00 +0.140 C BRANCH 24 25 ATOM 25 C LIG 1 4.442 -0.084 2.734 0.00 0.00 +0.146 C BRANCH 25 26 ATOM 26 O LIG 1 5.804 0.361 2.831 0.00 0.00 -0.389 OA ATOM 27 H LIG 1 5.814 1.191 3.338 0.00 0.00 +0.210 HD ENDBRANCH 25 26 BRANCH 25 28 ATOM 28 C LIG 1 4.364 -1.375 1.874 0.00 0.00 +0.117 C BRANCH 28 29 ATOM 29 N LIG 1 4.682 -1.394 0.440 0.00 0.00 -0.295 NA ATOM 30 C LIG 1 5.975 -0.780 0.110 0.00 0.00 +0.120 C ATOM 31 C LIG 1 6.315 -0.886 -1.366 0.00 0.00 -0.030 A ATOM 32 C LIG 1 5.307 -1.095 -2.325 0.00 0.00 -0.042 A ATOM 33 C LIG 1 5.641 -1.154 -3.684 0.00 0.00 +0.004 A ATOM 34 C LIG 1 6.963 -0.980 -4.093 0.00 0.00 +0.000 A ATOM 35 C LIG 1 7.961 -0.752 -3.147 0.00 0.00 +0.000 A ATOM 36 C LIG 1 3.882 -1.322 -1.883 0.00 0.00 +0.051 C ATOM 37 C LIG 1 7.639 -0.702 -1.790 0.00 0.00 +0.005 A ATOM 38 C LIG 1 3.632 -0.872 -0.435 0.00 0.00 +0.089 C ENDBRANCH 28 29 ENDBRANCH 25 28 ENDBRANCH 24 25 ENDBRANCH 7 24 TORSDOF 7