REMARK Name = BDB042171 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.104 -1.385 -1.997 0.00 0.00 +0.123 C ENDROOT BRANCH 1 8 ATOM 2 N LIG 1 5.432 -0.101 0.155 0.00 0.00 -0.282 N ATOM 3 C LIG 1 5.350 0.151 -1.208 0.00 0.00 +0.248 C ATOM 4 O LIG 1 6.205 0.596 -1.948 0.00 0.00 -0.270 OA ATOM 5 C LIG 1 3.990 -0.207 -1.624 0.00 0.00 +0.044 A ATOM 6 C LIG 1 3.429 -0.197 -2.887 0.00 0.00 +0.014 A ATOM 7 C LIG 1 2.092 -0.585 -2.998 0.00 0.00 +0.008 A ATOM 8 C LIG 1 1.344 -0.966 -1.857 0.00 0.00 +0.002 A ATOM 9 C LIG 1 1.961 -0.956 -0.598 0.00 0.00 +0.133 A ATOM 10 F LIG 1 1.279 -1.309 0.500 0.00 0.00 -0.205 F ATOM 11 C LIG 1 3.280 -0.577 -0.488 0.00 0.00 +0.017 A ATOM 12 C LIG 1 4.136 -0.459 0.720 0.00 0.00 +0.147 C BRANCH 2 19 ATOM 13 O LIG 1 9.863 2.511 2.130 0.00 0.00 -0.275 OA ATOM 14 C LIG 1 8.900 1.866 1.726 0.00 0.00 +0.219 C ATOM 15 N LIG 1 7.673 2.457 1.562 0.00 0.00 -0.255 N ATOM 16 H LIG 1 7.627 3.447 1.760 0.00 0.00 +0.158 HD ATOM 17 C LIG 1 6.476 1.850 1.257 0.00 0.00 +0.240 C ATOM 18 O LIG 1 5.426 2.491 1.296 0.00 0.00 -0.273 OA ATOM 19 C LIG 1 6.534 0.335 1.006 0.00 0.00 +0.163 C ATOM 20 C LIG 1 7.913 -0.070 0.485 0.00 0.00 +0.041 C ATOM 21 C LIG 1 8.977 0.378 1.475 0.00 0.00 +0.098 C ENDBRANCH 2 19 ENDBRANCH 1 8 BRANCH 1 22 ATOM 22 N LIG 1 -0.929 -0.344 -2.604 0.00 0.00 -0.290 NA ATOM 23 C LIG 1 -1.152 0.863 -1.783 0.00 0.00 +0.071 C ATOM 24 C LIG 1 -1.876 0.567 -0.433 0.00 0.00 +0.104 C ATOM 25 N LIG 1 -3.197 -0.097 -0.591 0.00 0.00 -0.289 NA ATOM 26 C LIG 1 -3.120 -1.163 -1.624 0.00 0.00 +0.104 C ATOM 27 C LIG 1 -2.073 1.649 -2.729 0.00 0.00 +0.022 C ATOM 28 C LIG 1 -2.855 0.562 -3.478 0.00 0.00 +0.022 C ATOM 29 C LIG 1 -2.315 -0.753 -2.897 0.00 0.00 +0.071 C BRANCH 25 30 ATOM 30 C LIG 1 -3.717 -0.615 0.708 0.00 0.00 +0.117 C BRANCH 30 31 ATOM 31 C LIG 1 -3.797 0.454 1.807 0.00 0.00 -0.026 A ATOM 32 C LIG 1 -3.297 0.175 3.091 0.00 0.00 +0.005 A ATOM 33 C LIG 1 -3.373 1.128 4.109 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -3.952 2.370 3.861 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -4.459 2.661 2.597 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -4.385 1.710 1.578 0.00 0.00 +0.005 A ENDBRANCH 30 31 BRANCH 30 37 ATOM 37 C LIG 1 -5.070 -1.331 0.587 0.00 0.00 -0.026 A ATOM 38 C LIG 1 -6.148 -0.763 -0.113 0.00 0.00 +0.005 A ATOM 39 C LIG 1 -7.374 -1.426 -0.197 0.00 0.00 +0.000 A ATOM 40 C LIG 1 -7.543 -2.662 0.422 0.00 0.00 +0.000 A ATOM 41 C LIG 1 -6.488 -3.236 1.128 0.00 0.00 +0.000 A ATOM 42 C LIG 1 -5.260 -2.575 1.213 0.00 0.00 +0.005 A ENDBRANCH 30 37 ENDBRANCH 25 30 ENDBRANCH 1 22 TORSDOF 6