REMARK Name = BDB032086 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.119 -2.394 0.206 0.00 0.00 +0.012 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.235 -3.041 -1.175 0.00 0.00 +0.077 C BRANCH 2 8 ATOM 3 N LIG 1 -2.592 -3.634 -1.791 0.00 0.00 -0.280 N ATOM 4 C LIG 1 -3.670 -2.963 -2.321 0.00 0.00 +0.347 A ATOM 5 O LIG 1 -4.810 -3.383 -2.452 0.00 0.00 -0.245 OA ATOM 6 N LIG 1 -3.189 -1.699 -2.653 0.00 0.00 -0.209 N ATOM 7 N LIG 1 -1.875 -1.575 -2.267 0.00 0.00 -0.153 NA ATOM 8 C LIG 1 -1.583 -2.742 -1.768 0.00 0.00 +0.134 A BRANCH 3 10 ATOM 9 C LIG 1 -3.088 -5.023 0.183 0.00 0.00 +0.027 C ATOM 10 C LIG 1 -2.677 -4.989 -1.280 0.00 0.00 +0.125 C ENDBRANCH 3 10 BRANCH 6 11 ATOM 11 C LIG 1 -3.998 -0.578 -3.067 0.00 0.00 +0.184 C BRANCH 11 12 ATOM 12 C LIG 1 -4.493 0.227 -1.891 0.00 0.00 -0.026 A ATOM 13 C LIG 1 -5.679 -0.120 -1.236 0.00 0.00 +0.006 A ATOM 14 C LIG 1 -6.125 0.610 -0.128 0.00 0.00 +0.004 A ATOM 15 C LIG 1 -5.397 1.706 0.366 0.00 0.00 -0.042 A ATOM 16 C LIG 1 -4.200 2.036 -0.299 0.00 0.00 +0.004 A ATOM 17 C LIG 1 -3.751 1.306 -1.404 0.00 0.00 +0.006 A BRANCH 15 18 ATOM 18 C LIG 1 -5.854 2.528 1.583 0.00 0.00 -0.013 C ATOM 19 C LIG 1 -7.175 2.028 2.215 0.00 0.00 +0.015 C ATOM 20 C LIG 1 -4.771 2.474 2.686 0.00 0.00 +0.015 C ATOM 21 C LIG 1 -6.077 3.997 1.160 0.00 0.00 +0.015 C ENDBRANCH 15 18 ENDBRANCH 11 12 ENDBRANCH 6 11 ENDBRANCH 2 8 ENDBRANCH 1 2 BRANCH 1 22 ATOM 22 C LIG 1 1.103 -2.879 0.991 0.00 0.00 +0.035 C BRANCH 22 23 ATOM 23 C LIG 1 2.419 -2.477 0.372 0.00 0.00 -0.047 A ATOM 24 C LIG 1 2.841 -1.138 0.411 0.00 0.00 +0.012 A ATOM 25 C LIG 1 4.063 -0.736 -0.155 0.00 0.00 -0.018 A ATOM 26 C LIG 1 4.860 -1.715 -0.768 0.00 0.00 +0.008 A ATOM 27 C LIG 1 4.451 -3.049 -0.816 0.00 0.00 +0.001 A ATOM 28 C LIG 1 3.236 -3.429 -0.247 0.00 0.00 +0.003 A BRANCH 25 29 ATOM 29 C LIG 1 4.494 0.669 -0.101 0.00 0.00 -0.018 A ATOM 30 C LIG 1 5.734 1.024 0.463 0.00 0.00 +0.013 A ATOM 31 C LIG 1 6.180 2.358 0.530 0.00 0.00 -0.030 A ATOM 32 C LIG 1 5.327 3.350 0.022 0.00 0.00 +0.005 A ATOM 33 C LIG 1 4.092 3.026 -0.540 0.00 0.00 +0.001 A ATOM 34 C LIG 1 3.682 1.696 -0.602 0.00 0.00 +0.008 A BRANCH 31 35 ATOM 35 C LIG 1 7.525 2.710 1.158 0.00 0.00 +0.093 C ATOM 36 C LIG 1 8.775 2.060 0.565 0.00 0.00 +0.024 C ATOM 37 C LIG 1 8.521 3.514 0.324 0.00 0.00 +0.024 C BRANCH 35 38 ATOM 38 C LIG 1 7.509 2.927 2.637 0.00 0.00 +0.315 C ATOM 39 O LIG 1 7.590 2.035 3.466 0.00 0.00 -0.250 OA BRANCH 38 40 ATOM 40 O LIG 1 7.401 4.223 2.996 0.00 0.00 -0.480 OA ATOM 41 H LIG 1 7.388 4.186 3.974 0.00 0.00 +0.295 HD ENDBRANCH 38 40 ENDBRANCH 35 38 ENDBRANCH 31 35 ENDBRANCH 25 29 ENDBRANCH 22 23 ENDBRANCH 1 22 TORSDOF 12