REMARK Name = BDB044557 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.383 1.055 1.592 0.00 0.00 +0.102 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 2.549 2.250 2.038 0.00 0.00 +0.234 C ATOM 3 N LIG 1 1.845 1.133 1.637 0.00 0.00 -0.308 N ATOM 4 H LIG 1 2.313 0.240 1.772 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 2.028 3.352 2.198 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 3.994 1.938 2.500 0.00 0.00 +0.165 C BRANCH 6 8 ATOM 7 C LIG 1 4.828 0.595 0.564 0.00 0.00 +0.234 C ATOM 8 N LIG 1 4.618 0.740 1.923 0.00 0.00 -0.302 N ATOM 9 H LIG 1 5.244 0.234 2.536 0.00 0.00 +0.150 HD ATOM 10 O LIG 1 4.299 1.301 -0.292 0.00 0.00 -0.274 OA BRANCH 7 11 ATOM 11 C LIG 1 5.796 -0.544 0.191 0.00 0.00 +0.163 C BRANCH 11 14 ATOM 12 C LIG 1 4.007 -2.098 -2.760 0.00 0.00 +0.109 C ATOM 13 C LIG 1 4.473 -1.943 -1.338 0.00 0.00 +0.211 C ATOM 14 N LIG 1 5.437 -0.977 -1.162 0.00 0.00 -0.304 N ATOM 15 H LIG 1 5.439 -0.230 -1.848 0.00 0.00 +0.149 HD ATOM 16 O LIG 1 4.022 -2.631 -0.427 0.00 0.00 -0.276 OA ENDBRANCH 11 14 BRANCH 11 17 ATOM 17 C LIG 1 7.233 -0.006 0.269 0.00 0.00 +0.067 C BRANCH 17 18 ATOM 18 C LIG 1 8.370 -1.003 0.169 0.00 0.00 -0.045 A ATOM 19 C LIG 1 9.683 -0.504 0.232 0.00 0.00 +0.004 A ATOM 20 C LIG 1 10.783 -1.361 0.162 0.00 0.00 +0.000 A ATOM 21 C LIG 1 10.588 -2.732 0.028 0.00 0.00 +0.000 A ATOM 22 C LIG 1 9.294 -3.243 -0.037 0.00 0.00 +0.000 A ATOM 23 C LIG 1 8.192 -2.386 0.034 0.00 0.00 +0.004 A ENDBRANCH 17 18 ENDBRANCH 11 17 ENDBRANCH 7 11 ENDBRANCH 6 8 BRANCH 6 24 ATOM 24 C LIG 1 4.900 3.174 2.585 0.00 0.00 +0.088 C BRANCH 24 25 ATOM 25 C LIG 1 5.414 3.686 1.288 0.00 0.00 +0.061 A ATOM 26 N LIG 1 6.687 3.369 0.861 0.00 0.00 -0.241 NA ATOM 27 C LIG 1 6.821 3.969 -0.299 0.00 0.00 +0.196 A ATOM 28 N LIG 1 5.693 4.660 -0.641 0.00 0.00 -0.351 N ATOM 29 H LIG 1 5.553 5.185 -1.492 0.00 0.00 +0.166 HD ATOM 30 C LIG 1 4.791 4.503 0.371 0.00 0.00 +0.107 A ENDBRANCH 24 25 ENDBRANCH 6 24 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 31 ATOM 31 C LIG 1 -0.236 1.954 0.496 0.00 0.00 +0.028 C BRANCH 31 32 ATOM 32 C LIG 1 -0.152 1.476 -0.969 0.00 0.00 -0.015 C ATOM 33 C LIG 1 1.280 1.303 -1.468 0.00 0.00 +0.007 C ATOM 34 C LIG 1 -0.894 2.467 -1.874 0.00 0.00 +0.007 C ENDBRANCH 31 32 ENDBRANCH 1 31 BRANCH 1 35 ATOM 35 C LIG 1 -0.041 -0.445 1.533 0.00 0.00 +0.143 C BRANCH 35 36 ATOM 36 O LIG 1 0.929 -1.211 2.293 0.00 0.00 -0.389 OA ATOM 37 H LIG 1 0.802 -2.150 2.063 0.00 0.00 +0.210 HD ENDBRANCH 35 36 BRANCH 35 38 ATOM 38 C LIG 1 -1.410 -0.727 2.149 0.00 0.00 +0.129 C BRANCH 38 39 ATOM 39 C LIG 1 -2.564 -0.201 1.336 0.00 0.00 +0.216 C ATOM 40 N LIG 1 -2.750 -0.826 0.123 0.00 0.00 -0.304 N ATOM 41 H LIG 1 -2.447 -1.793 0.074 0.00 0.00 +0.149 HD ATOM 42 O LIG 1 -3.293 0.702 1.738 0.00 0.00 -0.276 OA BRANCH 40 43 ATOM 43 C LIG 1 -3.921 -0.498 -0.704 0.00 0.00 +0.159 C BRANCH 43 44 ATOM 44 C LIG 1 -5.086 -1.340 -0.139 0.00 0.00 +0.234 C ATOM 45 N LIG 1 -5.624 -0.808 1.018 0.00 0.00 -0.302 N ATOM 46 H LIG 1 -5.059 -0.079 1.457 0.00 0.00 +0.150 HD ATOM 47 O LIG 1 -5.423 -2.420 -0.617 0.00 0.00 -0.274 OA BRANCH 45 48 ATOM 48 C LIG 1 -6.461 -1.590 1.927 0.00 0.00 +0.163 C BRANCH 48 49 ATOM 49 C LIG 1 -5.574 -2.620 2.672 0.00 0.00 +0.231 C ATOM 50 O LIG 1 -4.355 -2.717 2.533 0.00 0.00 -0.274 OA ATOM 51 N LIG 1 -6.203 -3.415 3.589 0.00 0.00 -0.328 N ATOM 52 H LIG 1 -7.142 -3.246 3.920 0.00 0.00 +0.145 HD ATOM 53 H LIG 1 -5.617 -4.041 4.126 0.00 0.00 +0.145 HD ENDBRANCH 48 49 BRANCH 48 54 ATOM 54 C LIG 1 -7.711 -2.224 1.290 0.00 0.00 +0.067 C BRANCH 54 55 ATOM 55 C LIG 1 -8.633 -1.210 0.649 0.00 0.00 -0.045 A ATOM 56 C LIG 1 -9.474 -0.409 1.433 0.00 0.00 +0.004 A ATOM 57 C LIG 1 -10.312 0.534 0.835 0.00 0.00 +0.000 A ATOM 58 C LIG 1 -10.315 0.688 -0.550 0.00 0.00 +0.000 A ATOM 59 C LIG 1 -9.479 -0.101 -1.339 0.00 0.00 +0.000 A ATOM 60 C LIG 1 -8.644 -1.046 -0.743 0.00 0.00 +0.004 A ENDBRANCH 54 55 ENDBRANCH 48 54 ENDBRANCH 45 48 ENDBRANCH 43 44 BRANCH 43 61 ATOM 61 C LIG 1 -3.623 -0.816 -2.174 0.00 0.00 +0.034 C BRANCH 61 62 ATOM 62 C LIG 1 -4.751 -0.447 -3.159 0.00 0.00 -0.015 C ATOM 63 C LIG 1 -5.086 1.045 -3.135 0.00 0.00 +0.007 C ATOM 64 C LIG 1 -4.352 -0.863 -4.577 0.00 0.00 +0.007 C ENDBRANCH 61 62 ENDBRANCH 43 61 ENDBRANCH 40 43 ENDBRANCH 38 39 ENDBRANCH 35 38 ENDBRANCH 1 35 TORSDOF 23