REMARK Name = BDB004258 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.587 -0.800 -0.285 0.00 0.00 +0.006 C ATOM 2 C LIG 1 -1.101 0.484 0.393 0.00 0.00 +0.024 C ATOM 3 C LIG 1 -1.700 1.468 -0.612 0.00 0.00 +0.105 C ATOM 4 N LIG 1 -2.754 0.820 -1.406 0.00 0.00 -0.330 N ATOM 5 C LIG 1 -2.305 -0.373 -2.139 0.00 0.00 +0.105 C ATOM 6 C LIG 1 -1.704 -1.395 -1.168 0.00 0.00 +0.024 C ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 -4.090 0.878 -1.008 0.00 0.00 +0.030 A ATOM 8 C LIG 1 -5.119 0.566 -1.911 0.00 0.00 +0.023 A ATOM 9 C LIG 1 -6.473 0.618 -1.551 0.00 0.00 +0.006 A ATOM 10 C LIG 1 -6.861 0.996 -0.261 0.00 0.00 -0.039 A ATOM 11 C LIG 1 -5.849 1.334 0.643 0.00 0.00 +0.006 A ATOM 12 C LIG 1 -4.497 1.283 0.270 0.00 0.00 +0.023 A BRANCH 10 13 ATOM 13 C LIG 1 -8.345 1.016 0.105 0.00 0.00 +0.063 C ATOM 14 C LIG 1 -8.878 -0.286 0.757 0.00 0.00 +0.068 C ATOM 15 C LIG 1 -8.506 -0.293 2.242 0.00 0.00 +0.238 C ATOM 16 O LIG 1 -9.107 0.794 2.956 0.00 0.00 -0.491 OA ATOM 17 C LIG 1 -9.062 2.012 2.333 0.00 0.00 +0.128 A ATOM 18 C LIG 1 -9.417 3.106 3.124 0.00 0.00 +0.091 A ATOM 19 C LIG 1 -9.412 4.385 2.580 0.00 0.00 +0.120 A ATOM 20 C LIG 1 -9.062 4.593 1.251 0.00 0.00 +0.046 A ATOM 21 C LIG 1 -8.717 3.499 0.455 0.00 0.00 +0.011 A ATOM 22 C LIG 1 -8.719 2.197 0.987 0.00 0.00 +0.003 A BRANCH 14 23 ATOM 23 C LIG 1 -8.542 -1.562 0.001 0.00 0.00 -0.040 A ATOM 24 C LIG 1 -9.417 -2.014 -1.001 0.00 0.00 +0.004 A ATOM 25 C LIG 1 -9.135 -3.172 -1.728 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -7.971 -3.892 -1.469 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -7.090 -3.453 -0.484 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -7.372 -2.296 0.246 0.00 0.00 +0.004 A ENDBRANCH 14 23 BRANCH 19 29 ATOM 29 O LIG 1 -9.759 5.424 3.393 0.00 0.00 -0.507 OA ATOM 30 H LIG 1 -9.702 6.248 2.883 0.00 0.00 +0.292 HD ENDBRANCH 19 29 ENDBRANCH 10 13 ENDBRANCH 4 7 BRANCH 1 31 ATOM 31 C LIG 1 0.710 -0.582 -1.105 0.00 0.00 +0.088 C BRANCH 31 35 ATOM 32 N LIG 1 4.300 -1.547 -0.785 0.00 0.00 -0.327 N ATOM 33 C LIG 1 3.761 -0.659 -1.843 0.00 0.00 +0.120 C ATOM 34 C LIG 1 2.905 0.479 -1.233 0.00 0.00 +0.103 C ATOM 35 N LIG 1 1.805 0.034 -0.339 0.00 0.00 -0.299 NA ATOM 36 C LIG 1 2.385 -0.865 0.689 0.00 0.00 +0.103 C ATOM 37 C LIG 1 3.256 -2.025 0.145 0.00 0.00 +0.120 C BRANCH 32 44 ATOM 38 N LIG 1 10.186 -0.502 -0.540 0.00 0.00 -0.282 N ATOM 39 C LIG 1 9.606 -0.388 0.711 0.00 0.00 +0.248 C ATOM 40 O LIG 1 10.130 -0.076 1.761 0.00 0.00 -0.270 OA ATOM 41 C LIG 1 8.178 -0.676 0.544 0.00 0.00 +0.042 A ATOM 42 C LIG 1 7.931 -0.873 -0.807 0.00 0.00 -0.016 A ATOM 43 C LIG 1 6.647 -1.159 -1.246 0.00 0.00 +0.029 A ATOM 44 C LIG 1 5.584 -1.243 -0.321 0.00 0.00 +0.030 A ATOM 45 C LIG 1 5.888 -1.050 1.049 0.00 0.00 +0.024 A ATOM 46 C LIG 1 7.184 -0.756 1.494 0.00 0.00 +0.015 A ATOM 47 C LIG 1 9.192 -0.718 -1.584 0.00 0.00 +0.144 C BRANCH 38 54 ATOM 48 O LIG 1 14.048 1.534 2.016 0.00 0.00 -0.275 OA ATOM 49 C LIG 1 13.317 1.001 1.183 0.00 0.00 +0.219 C ATOM 50 N LIG 1 12.666 1.759 0.246 0.00 0.00 -0.255 N ATOM 51 H LIG 1 12.782 2.758 0.343 0.00 0.00 +0.158 HD ATOM 52 C LIG 1 11.780 1.350 -0.718 0.00 0.00 +0.240 C ATOM 53 O LIG 1 11.161 2.175 -1.391 0.00 0.00 -0.273 OA ATOM 54 C LIG 1 11.563 -0.155 -0.872 0.00 0.00 +0.163 C ATOM 55 C LIG 1 12.641 -0.999 -0.196 0.00 0.00 +0.041 C ATOM 56 C LIG 1 13.080 -0.487 1.164 0.00 0.00 +0.098 C ENDBRANCH 38 54 ENDBRANCH 32 44 ENDBRANCH 31 35 ENDBRANCH 1 31 TORSDOF 8