REMARK Name = BDB054983 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.802 -0.382 -1.492 0.00 0.00 +0.000 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.686 -0.593 -1.796 0.00 0.00 +0.000 C BRANCH 2 3 ATOM 3 C LIG 1 -1.605 0.121 -0.804 0.00 0.00 +0.009 C BRANCH 3 4 ATOM 4 C LIG 1 -3.064 -0.326 -0.944 0.00 0.00 +0.096 C BRANCH 4 5 ATOM 5 C LIG 1 -3.976 0.473 -0.026 0.00 0.00 +0.216 C ATOM 6 N LIG 1 -5.306 0.076 0.079 0.00 0.00 -0.299 N ATOM 7 C LIG 1 -6.168 0.868 0.965 0.00 0.00 +0.139 C ATOM 8 C LIG 1 -6.845 2.019 0.226 0.00 0.00 +0.176 C ATOM 9 C LIG 1 -8.189 1.530 -0.330 0.00 0.00 +0.238 C ATOM 10 O LIG 1 -9.228 1.647 0.336 0.00 0.00 -0.273 OA ATOM 11 N LIG 1 -8.228 0.909 -1.563 0.00 0.00 -0.285 N ATOM 12 C LIG 1 -7.093 0.625 -2.443 0.00 0.00 +0.078 C ATOM 13 C LIG 1 -7.717 0.494 -3.852 0.00 0.00 +0.025 C ATOM 14 C LIG 1 -9.018 1.276 -3.761 0.00 0.00 +0.034 C ATOM 15 C LIG 1 -6.303 -0.659 -2.130 0.00 0.00 +0.041 C ATOM 16 C LIG 1 -9.475 1.025 -2.329 0.00 0.00 +0.162 C ATOM 17 C LIG 1 -5.948 -0.986 -0.682 0.00 0.00 +0.109 C ATOM 18 O LIG 1 -3.554 1.443 0.603 0.00 0.00 -0.276 OA BRANCH 8 19 ATOM 19 N LIG 1 -7.144 3.139 1.122 0.00 0.00 -0.301 N ATOM 20 H LIG 1 -7.723 2.926 1.925 0.00 0.00 +0.150 HD ATOM 21 C LIG 1 -7.317 4.402 0.574 0.00 0.00 +0.230 C ATOM 22 O LIG 1 -7.123 4.623 -0.617 0.00 0.00 -0.274 OA BRANCH 21 23 ATOM 23 C LIG 1 -7.809 5.453 1.596 0.00 0.00 +0.137 C ATOM 24 C LIG 1 -9.332 5.399 1.666 0.00 0.00 +0.034 C BRANCH 23 25 ATOM 25 N LIG 1 -7.384 6.820 1.240 0.00 0.00 -0.309 NA ATOM 26 H LIG 1 -7.838 7.495 1.852 0.00 0.00 +0.122 HD ATOM 27 C LIG 1 -5.939 6.985 1.344 0.00 0.00 +0.101 C ENDBRANCH 23 25 ENDBRANCH 21 23 ENDBRANCH 8 19 BRANCH 16 28 ATOM 28 C LIG 1 -10.399 -0.199 -2.156 0.00 0.00 +0.234 C ATOM 29 N LIG 1 -10.541 -0.604 -0.845 0.00 0.00 -0.303 N ATOM 30 H LIG 1 -10.199 0.048 -0.141 0.00 0.00 +0.150 HD ATOM 31 O LIG 1 -11.062 -0.667 -3.079 0.00 0.00 -0.274 OA BRANCH 29 32 ATOM 32 C LIG 1 -11.576 -1.530 -0.429 0.00 0.00 +0.134 C BRANCH 32 33 ATOM 33 C LIG 1 -11.193 -2.997 -0.624 0.00 0.00 -0.023 A ATOM 34 C LIG 1 -12.215 -3.962 -0.700 0.00 0.00 +0.006 A ATOM 35 C LIG 1 -11.915 -5.318 -0.855 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -10.585 -5.726 -0.942 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -9.557 -4.786 -0.868 0.00 0.00 +0.000 A ATOM 38 C LIG 1 -9.858 -3.431 -0.706 0.00 0.00 +0.006 A ENDBRANCH 32 33 BRANCH 32 39 ATOM 39 C LIG 1 -11.992 -1.200 1.000 0.00 0.00 -0.023 A ATOM 40 C LIG 1 -13.166 -0.461 1.226 0.00 0.00 +0.006 A ATOM 41 C LIG 1 -13.546 -0.114 2.522 0.00 0.00 +0.000 A ATOM 42 C LIG 1 -12.761 -0.491 3.609 0.00 0.00 +0.000 A ATOM 43 C LIG 1 -11.585 -1.209 3.401 0.00 0.00 +0.000 A ATOM 44 C LIG 1 -11.203 -1.562 2.106 0.00 0.00 +0.006 A ENDBRANCH 32 39 ENDBRANCH 29 32 ENDBRANCH 16 28 ENDBRANCH 4 5 ENDBRANCH 3 4 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 45 ATOM 45 C LIG 1 1.244 1.081 -1.577 0.00 0.00 +0.009 C BRANCH 45 46 ATOM 46 C LIG 1 2.728 1.252 -1.240 0.00 0.00 +0.096 C BRANCH 46 57 ATOM 47 C LIG 1 6.797 0.192 0.193 0.00 0.00 +0.176 C ATOM 48 C LIG 1 6.865 -1.260 0.701 0.00 0.00 +0.238 C ATOM 49 O LIG 1 6.823 -2.222 -0.068 0.00 0.00 -0.273 OA ATOM 50 N LIG 1 7.080 -1.382 2.086 0.00 0.00 -0.285 N ATOM 51 C LIG 1 5.865 -1.431 2.926 0.00 0.00 +0.078 C ATOM 52 C LIG 1 5.686 -2.921 3.327 0.00 0.00 +0.025 C ATOM 53 C LIG 1 6.851 -3.666 2.684 0.00 0.00 +0.034 C ATOM 54 C LIG 1 4.547 -0.880 2.372 0.00 0.00 +0.041 C ATOM 55 C LIG 1 4.592 0.614 2.064 0.00 0.00 +0.109 C ATOM 56 N LIG 1 4.345 0.869 0.643 0.00 0.00 -0.299 N ATOM 57 C LIG 1 3.011 1.073 0.251 0.00 0.00 +0.216 C ATOM 58 O LIG 1 2.103 1.125 1.083 0.00 0.00 -0.276 OA ATOM 59 C LIG 1 7.864 -2.554 2.494 0.00 0.00 +0.162 C ATOM 60 C LIG 1 5.386 0.513 -0.330 0.00 0.00 +0.139 C BRANCH 59 61 ATOM 61 C LIG 1 9.150 -2.926 1.737 0.00 0.00 +0.234 C ATOM 62 N LIG 1 9.976 -1.849 1.481 0.00 0.00 -0.303 N ATOM 63 H LIG 1 9.676 -0.928 1.762 0.00 0.00 +0.150 HD ATOM 64 O LIG 1 9.500 -4.091 1.563 0.00 0.00 -0.274 OA BRANCH 62 65 ATOM 65 C LIG 1 11.369 -2.025 1.097 0.00 0.00 +0.134 C BRANCH 65 66 ATOM 66 C LIG 1 11.733 -0.981 0.044 0.00 0.00 -0.023 A ATOM 67 C LIG 1 12.161 -1.393 -1.230 0.00 0.00 +0.006 A ATOM 68 C LIG 1 12.601 -0.460 -2.169 0.00 0.00 +0.000 A ATOM 69 C LIG 1 12.603 0.897 -1.853 0.00 0.00 +0.000 A ATOM 70 C LIG 1 12.157 1.326 -0.603 0.00 0.00 +0.000 A ATOM 71 C LIG 1 11.723 0.394 0.341 0.00 0.00 +0.006 A ENDBRANCH 65 66 BRANCH 65 72 ATOM 72 C LIG 1 12.325 -2.033 2.304 0.00 0.00 -0.023 A ATOM 73 C LIG 1 11.889 -2.378 3.597 0.00 0.00 +0.006 A ATOM 74 C LIG 1 12.778 -2.425 4.675 0.00 0.00 +0.000 A ATOM 75 C LIG 1 14.122 -2.130 4.485 0.00 0.00 +0.000 A ATOM 76 C LIG 1 14.587 -1.810 3.214 0.00 0.00 +0.000 A ATOM 77 C LIG 1 13.702 -1.778 2.134 0.00 0.00 +0.006 A ENDBRANCH 65 72 ENDBRANCH 62 65 ENDBRANCH 59 61 BRANCH 47 79 ATOM 78 C LIG 1 8.294 1.460 -1.324 0.00 0.00 +0.230 C ATOM 79 N LIG 1 7.749 0.262 -0.912 0.00 0.00 -0.301 N ATOM 80 H LIG 1 7.710 -0.472 -1.618 0.00 0.00 +0.150 HD ATOM 81 O LIG 1 8.226 2.490 -0.662 0.00 0.00 -0.274 OA BRANCH 78 82 ATOM 82 C LIG 1 9.001 1.340 -2.693 0.00 0.00 +0.137 C ATOM 83 C LIG 1 9.510 2.697 -3.171 0.00 0.00 +0.034 C BRANCH 82 85 ATOM 84 C LIG 1 8.720 0.071 -4.749 0.00 0.00 +0.101 C ATOM 85 N LIG 1 8.036 0.743 -3.651 0.00 0.00 -0.309 NA ATOM 86 H LIG 1 7.441 1.484 -4.026 0.00 0.00 +0.122 HD ENDBRANCH 82 85 ENDBRANCH 78 82 ENDBRANCH 47 79 ENDBRANCH 46 57 ENDBRANCH 45 46 ENDBRANCH 1 45 TORSDOF 21