REMARK Name = BDB031943 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.594 2.434 0.273 0.00 0.00 -0.041 A ATOM 2 C LIG 1 1.857 1.758 1.264 0.00 0.00 +0.031 A ATOM 3 C LIG 1 0.593 1.255 0.935 0.00 0.00 +0.068 A ATOM 4 C LIG 1 0.016 1.405 -0.318 0.00 0.00 +0.041 A ATOM 5 C LIG 1 -1.256 0.753 -0.227 0.00 0.00 +0.154 A ATOM 6 N LIG 1 -1.439 0.239 0.994 0.00 0.00 -0.157 NA ATOM 7 C LIG 1 0.736 2.101 -1.307 0.00 0.00 +0.014 A ATOM 8 N LIG 1 -0.324 0.553 1.663 0.00 0.00 -0.275 N ATOM 9 H LIG 1 -0.249 0.253 2.628 0.00 0.00 +0.189 HD ATOM 10 C LIG 1 2.008 2.606 -0.993 0.00 0.00 +0.005 A ENDROOT BRANCH 1 15 ATOM 11 C LIG 1 4.651 -1.738 0.667 0.00 0.00 +0.120 A ATOM 12 C LIG 1 4.476 -0.394 0.307 0.00 0.00 +0.052 A ATOM 13 C LIG 1 5.101 0.598 1.048 0.00 0.00 -0.007 A ATOM 14 C LIG 1 5.134 2.097 0.950 0.00 0.00 +0.081 C ATOM 15 C LIG 1 3.965 2.990 0.586 0.00 0.00 +0.040 C ATOM 16 C LIG 1 6.070 2.516 2.061 0.00 0.00 +0.228 C ATOM 17 N LIG 1 6.470 1.363 2.712 0.00 0.00 -0.284 N ATOM 18 H LIG 1 7.105 1.372 3.495 0.00 0.00 +0.155 HD ATOM 19 O LIG 1 6.394 3.663 2.317 0.00 0.00 -0.274 OA ATOM 20 C LIG 1 5.121 2.802 -0.376 0.00 0.00 +0.031 C ATOM 21 C LIG 1 5.913 0.223 2.128 0.00 0.00 +0.038 A ATOM 22 C LIG 1 6.113 -1.087 2.507 0.00 0.00 +0.027 A ATOM 23 C LIG 1 5.466 -2.078 1.762 0.00 0.00 +0.047 A BRANCH 11 25 ATOM 24 C LIG 1 4.022 -3.995 0.243 0.00 0.00 +0.277 C ATOM 25 O LIG 1 3.980 -2.625 -0.132 0.00 0.00 -0.495 OA ENDBRANCH 11 25 ENDBRANCH 1 15 BRANCH 5 26 ATOM 26 N LIG 1 -2.104 0.703 -1.279 0.00 0.00 -0.280 N ATOM 27 H LIG 1 -1.852 1.152 -2.151 0.00 0.00 +0.155 HD BRANCH 26 28 ATOM 28 C LIG 1 -3.401 0.152 -1.379 0.00 0.00 +0.167 A ATOM 29 C LIG 1 -4.060 0.229 -2.622 0.00 0.00 +0.160 A ATOM 30 C LIG 1 -5.338 -0.319 -2.735 0.00 0.00 +0.051 A ATOM 31 C LIG 1 -5.927 -0.927 -1.628 0.00 0.00 +0.030 A ATOM 32 C LIG 1 -5.222 -0.973 -0.432 0.00 0.00 +0.075 A ATOM 33 N LIG 1 -3.981 -0.441 -0.313 0.00 0.00 -0.230 NA BRANCH 32 34 ATOM 34 C LIG 1 -5.778 -1.617 0.833 0.00 0.00 +0.102 C ATOM 35 C LIG 1 -6.040 -3.111 0.632 0.00 0.00 +0.048 C ATOM 36 C LIG 1 -7.037 -0.898 1.319 0.00 0.00 +0.048 C BRANCH 34 37 ATOM 37 O LIG 1 -4.806 -1.509 1.891 0.00 0.00 -0.383 OA ATOM 38 H LIG 1 -4.040 -1.038 1.485 0.00 0.00 +0.211 HD ENDBRANCH 34 37 ENDBRANCH 32 34 BRANCH 29 39 ATOM 39 O LIG 1 -3.371 0.856 -3.634 0.00 0.00 -0.492 OA ATOM 40 C LIG 1 -4.014 0.928 -4.901 0.00 0.00 +0.277 C ENDBRANCH 29 39 ENDBRANCH 26 28 ENDBRANCH 5 26 TORSDOF 7