REMARK Name = BDB012034 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.573 0.768 -1.216 0.00 0.00 +0.136 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.195 0.955 -0.609 0.00 0.00 -0.030 A ATOM 3 C LIG 1 -0.073 0.576 0.715 0.00 0.00 +0.006 A ATOM 4 C LIG 1 -1.376 0.605 1.216 0.00 0.00 +0.013 A ATOM 5 C LIG 1 -2.431 0.996 0.393 0.00 0.00 +0.037 A ATOM 6 C LIG 1 -2.174 1.422 -0.918 0.00 0.00 +0.013 A ATOM 7 C LIG 1 -0.868 1.391 -1.418 0.00 0.00 +0.006 A BRANCH 5 8 ATOM 8 C LIG 1 -3.817 0.873 0.918 0.00 0.00 +0.244 C ATOM 9 N LIG 1 -4.767 0.487 -0.013 0.00 0.00 -0.307 N ATOM 10 H LIG 1 -4.414 0.121 -0.889 0.00 0.00 +0.149 HD ATOM 11 O LIG 1 -4.061 1.022 2.110 0.00 0.00 -0.270 OA BRANCH 9 12 ATOM 12 C LIG 1 -6.040 -0.041 0.438 0.00 0.00 +0.093 C ATOM 13 C LIG 1 -6.907 -0.605 -0.687 0.00 0.00 +0.131 C ATOM 14 N LIG 1 -8.214 -0.663 -0.076 0.00 0.00 -0.287 N ATOM 15 C LIG 1 -9.151 -1.583 -0.484 0.00 0.00 +0.237 C ATOM 16 O LIG 1 -8.960 -2.288 -1.482 0.00 0.00 -0.274 OA ATOM 17 C LIG 1 -8.390 0.464 0.844 0.00 0.00 +0.164 C ATOM 18 C LIG 1 -6.965 0.992 1.097 0.00 0.00 +0.055 C BRANCH 17 19 ATOM 19 C LIG 1 -9.225 1.596 0.201 0.00 0.00 +0.234 C ATOM 20 N LIG 1 -9.613 2.571 1.097 0.00 0.00 -0.307 N ATOM 21 H LIG 1 -9.385 2.464 2.076 0.00 0.00 +0.149 HD ATOM 22 O LIG 1 -9.479 1.627 -1.001 0.00 0.00 -0.274 OA BRANCH 20 23 ATOM 23 C LIG 1 -10.363 3.767 0.724 0.00 0.00 +0.103 C ATOM 24 C LIG 1 -11.761 3.482 0.198 0.00 0.00 -0.024 A ATOM 25 C LIG 1 -12.322 4.266 -0.831 0.00 0.00 -0.042 A ATOM 26 C LIG 1 -13.624 3.997 -1.284 0.00 0.00 +0.004 A ATOM 27 C LIG 1 -14.389 2.991 -0.696 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -13.852 2.236 0.339 0.00 0.00 +0.000 A ATOM 29 C LIG 1 -11.535 5.361 -1.510 0.00 0.00 +0.035 C ATOM 30 C LIG 1 -10.371 5.868 -0.661 0.00 0.00 +0.007 C ATOM 31 C LIG 1 -12.554 2.482 0.787 0.00 0.00 +0.006 A ATOM 32 C LIG 1 -9.531 4.691 -0.179 0.00 0.00 +0.027 C ENDBRANCH 20 23 ENDBRANCH 17 19 BRANCH 15 33 ATOM 33 C LIG 1 -10.425 -1.785 0.375 0.00 0.00 +0.164 C BRANCH 33 34 ATOM 34 N LIG 1 -11.489 -2.031 -0.604 0.00 0.00 -0.302 N ATOM 35 H LIG 1 -11.193 -2.408 -1.496 0.00 0.00 +0.150 HD ATOM 36 C LIG 1 -12.769 -1.546 -0.455 0.00 0.00 +0.230 C ATOM 37 O LIG 1 -13.159 -0.994 0.571 0.00 0.00 -0.274 OA BRANCH 36 38 ATOM 38 C LIG 1 -13.668 -1.767 -1.692 0.00 0.00 +0.137 C ATOM 39 C LIG 1 -13.386 -0.664 -2.717 0.00 0.00 +0.034 C BRANCH 38 40 ATOM 40 N LIG 1 -15.096 -1.727 -1.310 0.00 0.00 -0.309 NA ATOM 41 H LIG 1 -15.211 -0.948 -0.657 0.00 0.00 +0.122 HD ATOM 42 C LIG 1 -15.504 -2.954 -0.641 0.00 0.00 +0.101 C ENDBRANCH 38 40 ENDBRANCH 36 38 ENDBRANCH 33 34 BRANCH 33 43 ATOM 43 C LIG 1 -10.265 -2.960 1.403 0.00 0.00 -0.011 C ATOM 44 C LIG 1 -9.971 -4.304 0.708 0.00 0.00 +0.013 C ATOM 45 C LIG 1 -9.124 -2.669 2.397 0.00 0.00 +0.013 C ATOM 46 C LIG 1 -11.558 -3.125 2.231 0.00 0.00 +0.013 C ENDBRANCH 33 43 ENDBRANCH 15 33 ENDBRANCH 9 12 ENDBRANCH 5 8 ENDBRANCH 1 2 BRANCH 1 47 ATOM 47 N LIG 1 2.623 1.069 -0.243 0.00 0.00 -0.340 N ATOM 48 H LIG 1 2.666 2.068 -0.061 0.00 0.00 +0.146 HD BRANCH 47 52 ATOM 49 C LIG 1 6.513 -0.589 -0.634 0.00 0.00 -0.045 A ATOM 50 C LIG 1 6.318 0.702 -0.135 0.00 0.00 +0.005 A ATOM 51 C LIG 1 5.026 1.234 -0.029 0.00 0.00 +0.023 A ATOM 52 C LIG 1 3.896 0.518 -0.440 0.00 0.00 +0.027 A ATOM 53 C LIG 1 4.098 -0.791 -0.896 0.00 0.00 +0.023 A ATOM 54 C LIG 1 5.386 -1.333 -1.009 0.00 0.00 +0.005 A BRANCH 49 55 ATOM 55 C LIG 1 7.889 -1.211 -0.712 0.00 0.00 +0.067 C BRANCH 55 56 ATOM 56 C LIG 1 8.457 -1.742 0.620 0.00 0.00 +0.163 C BRANCH 56 57 ATOM 57 C LIG 1 9.175 -0.606 1.396 0.00 0.00 +0.237 C ATOM 58 N LIG 1 10.487 -0.271 1.047 0.00 0.00 -0.284 N ATOM 59 C LIG 1 11.384 -1.138 0.248 0.00 0.00 +0.167 C ATOM 60 C LIG 1 12.166 -2.076 1.178 0.00 0.00 +0.067 C ATOM 61 C LIG 1 12.729 -1.363 2.388 0.00 0.00 -0.040 A ATOM 62 C LIG 1 12.236 -0.103 2.781 0.00 0.00 -0.027 A ATOM 63 C LIG 1 12.756 0.508 3.932 0.00 0.00 +0.005 A ATOM 64 C LIG 1 13.730 -0.134 4.699 0.00 0.00 +0.000 A ATOM 65 C LIG 1 14.202 -1.385 4.316 0.00 0.00 +0.000 A ATOM 66 C LIG 1 13.708 -1.996 3.165 0.00 0.00 +0.004 A ATOM 67 C LIG 1 11.197 0.633 1.962 0.00 0.00 +0.144 C ATOM 68 O LIG 1 8.556 0.027 2.259 0.00 0.00 -0.274 OA BRANCH 59 69 ATOM 69 C LIG 1 12.319 -0.368 -0.713 0.00 0.00 +0.234 C ATOM 70 N LIG 1 11.746 0.755 -1.274 0.00 0.00 -0.307 N ATOM 71 H LIG 1 10.902 1.129 -0.864 0.00 0.00 +0.149 HD ATOM 72 O LIG 1 13.406 -0.798 -1.083 0.00 0.00 -0.274 OA BRANCH 70 73 ATOM 73 C LIG 1 12.473 1.590 -2.223 0.00 0.00 +0.103 C ATOM 74 C LIG 1 11.477 2.397 -3.037 0.00 0.00 -0.024 A ATOM 75 C LIG 1 11.340 3.791 -2.883 0.00 0.00 -0.042 A ATOM 76 C LIG 1 10.395 4.479 -3.658 0.00 0.00 +0.004 A ATOM 77 C LIG 1 9.579 3.795 -4.559 0.00 0.00 +0.000 A ATOM 78 C LIG 1 9.708 2.420 -4.713 0.00 0.00 +0.000 A ATOM 79 C LIG 1 12.246 4.574 -1.962 0.00 0.00 +0.035 C ATOM 80 C LIG 1 12.874 3.701 -0.880 0.00 0.00 +0.007 C ATOM 81 C LIG 1 10.646 1.724 -3.953 0.00 0.00 +0.006 A ATOM 82 C LIG 1 13.513 2.467 -1.507 0.00 0.00 +0.027 C ENDBRANCH 70 73 ENDBRANCH 59 69 ENDBRANCH 56 57 BRANCH 56 84 ATOM 83 C LIG 1 7.487 -3.550 2.137 0.00 0.00 +0.230 C ATOM 84 N LIG 1 7.441 -2.346 1.492 0.00 0.00 -0.302 N ATOM 85 H LIG 1 6.866 -1.667 1.994 0.00 0.00 +0.150 HD ATOM 86 O LIG 1 6.812 -3.704 3.158 0.00 0.00 -0.274 OA BRANCH 83 87 ATOM 87 C LIG 1 8.378 -4.682 1.572 0.00 0.00 +0.137 C ATOM 88 C LIG 1 7.870 -5.152 0.214 0.00 0.00 +0.034 C BRANCH 87 90 ATOM 89 C LIG 1 9.695 -6.320 2.807 0.00 0.00 +0.101 C ATOM 90 N LIG 1 8.353 -5.840 2.497 0.00 0.00 -0.309 NA ATOM 91 H LIG 1 7.901 -5.530 3.370 0.00 0.00 +0.122 HD ENDBRANCH 87 90 ENDBRANCH 83 87 ENDBRANCH 56 84 ENDBRANCH 55 56 ENDBRANCH 49 55 ENDBRANCH 47 52 ENDBRANCH 1 47 TORSDOF 20