REMARK Name = BDB003502 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.365 6.915 -0.339 0.00 0.00 +0.221 A ATOM 2 N LIG 1 4.125 5.934 -0.788 0.00 0.00 -0.181 NA ATOM 3 C LIG 1 4.005 4.766 -0.170 0.00 0.00 +0.224 A ATOM 4 N LIG 1 3.168 4.569 0.844 0.00 0.00 -0.181 NA ATOM 5 C LIG 1 2.475 5.621 1.272 0.00 0.00 +0.224 A ATOM 6 N LIG 1 2.563 6.819 0.706 0.00 0.00 -0.181 NA ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 4.744 3.703 -0.659 0.00 0.00 -0.296 N ATOM 8 C LIG 1 5.934 3.998 -1.447 0.00 0.00 +0.127 C ATOM 9 C LIG 1 6.337 2.803 -2.320 0.00 0.00 +0.126 C ATOM 10 N LIG 1 6.396 1.522 -1.609 0.00 0.00 -0.298 N ATOM 11 C LIG 1 7.152 0.519 -2.199 0.00 0.00 +0.216 C ATOM 12 O LIG 1 7.685 0.663 -3.303 0.00 0.00 -0.276 OA ATOM 13 C LIG 1 5.855 1.505 -0.247 0.00 0.00 +0.126 C ATOM 14 C LIG 1 4.600 2.382 -0.058 0.00 0.00 +0.127 C BRANCH 11 15 ATOM 15 C LIG 1 7.264 -0.821 -1.502 0.00 0.00 +0.096 C BRANCH 15 16 ATOM 16 C LIG 1 6.103 -1.713 -1.934 0.00 0.00 +0.009 C BRANCH 16 17 ATOM 17 C LIG 1 6.176 -3.099 -1.300 0.00 0.00 +0.000 C BRANCH 17 18 ATOM 18 C LIG 1 5.035 -3.995 -1.793 0.00 0.00 +0.000 C BRANCH 18 19 ATOM 19 C LIG 1 5.113 -5.417 -1.236 0.00 0.00 +0.000 C BRANCH 19 20 ATOM 20 C LIG 1 4.895 -5.541 0.272 0.00 0.00 +0.000 C BRANCH 20 21 ATOM 21 C LIG 1 3.528 -5.082 0.786 0.00 0.00 +0.000 C BRANCH 21 22 ATOM 22 C LIG 1 2.370 -5.870 0.172 0.00 0.00 +0.002 C BRANCH 22 23 ATOM 23 C LIG 1 1.037 -5.501 0.825 0.00 0.00 +0.019 C BRANCH 23 24 ATOM 24 C LIG 1 -0.113 -6.341 0.281 0.00 0.00 +0.104 C BRANCH 24 25 ATOM 25 N LIG 1 -1.375 -5.900 0.840 0.00 0.00 -0.314 N ATOM 26 H LIG 1 -1.381 -5.637 1.826 0.00 0.00 +0.149 HD ATOM 27 C LIG 1 -2.570 -6.407 0.362 0.00 0.00 +0.238 C ATOM 28 O LIG 1 -2.631 -7.151 -0.615 0.00 0.00 -0.273 OA BRANCH 27 29 ATOM 29 C LIG 1 -3.829 -5.932 1.080 0.00 0.00 +0.194 C BRANCH 29 30 ATOM 30 N LIG 1 -3.733 -6.239 2.500 0.00 0.00 -0.240 N ATOM 31 N LIG 1 -2.887 -5.540 3.286 0.00 0.00 -0.065 NA ATOM 32 N LIG 1 -2.976 -6.031 4.510 0.00 0.00 -0.134 NA ATOM 33 C LIG 1 -3.878 -7.064 4.495 0.00 0.00 +0.085 A ATOM 34 C LIG 1 -4.385 -7.199 3.216 0.00 0.00 +0.134 A BRANCH 33 35 ATOM 35 C LIG 1 -4.208 -7.831 5.730 0.00 0.00 +0.086 C BRANCH 35 36 ATOM 36 C LIG 1 -3.459 -7.341 6.973 0.00 0.00 +0.162 C BRANCH 36 37 ATOM 37 O LIG 1 -3.891 -6.032 7.346 0.00 0.00 -0.395 OA ATOM 38 H LIG 1 -3.611 -5.433 6.629 0.00 0.00 +0.209 HD ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 33 35 ENDBRANCH 29 30 BRANCH 29 39 ATOM 39 C LIG 1 -4.089 -4.436 0.836 0.00 0.00 +0.036 C BRANCH 39 40 ATOM 40 C LIG 1 -4.476 -4.133 -0.619 0.00 0.00 +0.004 C BRANCH 40 41 ATOM 41 C LIG 1 -4.808 -2.649 -0.798 0.00 0.00 +0.015 C BRANCH 41 42 ATOM 42 C LIG 1 -5.297 -2.354 -2.215 0.00 0.00 +0.077 C BRANCH 42 43 ATOM 43 N LIG 1 -5.704 -0.956 -2.318 0.00 0.00 -0.330 NA ATOM 44 H LIG 1 -6.007 -0.764 -3.273 0.00 0.00 +0.118 HD ATOM 45 H LIG 1 -4.899 -0.344 -2.150 0.00 0.00 +0.118 HD ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 29 39 ENDBRANCH 27 29 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 11 15 ENDBRANCH 3 7 BRANCH 5 46 ATOM 46 N LIG 1 1.572 5.448 2.330 0.00 0.00 -0.296 N ATOM 47 C LIG 1 0.871 4.158 2.295 0.00 0.00 +0.127 C ATOM 48 C LIG 1 -0.062 4.070 1.067 0.00 0.00 +0.126 C ATOM 49 N LIG 1 -0.841 5.294 0.764 0.00 0.00 -0.298 N ATOM 50 C LIG 1 -1.750 5.369 -0.285 0.00 0.00 +0.216 C ATOM 51 O LIG 1 -2.278 6.438 -0.605 0.00 0.00 -0.276 OA ATOM 52 C LIG 1 -0.419 6.582 1.340 0.00 0.00 +0.126 C ATOM 53 C LIG 1 0.600 6.538 2.492 0.00 0.00 +0.127 C BRANCH 50 54 ATOM 54 C LIG 1 -2.063 4.113 -1.075 0.00 0.00 +0.096 C BRANCH 54 55 ATOM 55 C LIG 1 -1.103 3.934 -2.250 0.00 0.00 +0.009 C BRANCH 55 56 ATOM 56 C LIG 1 -1.343 2.597 -2.954 0.00 0.00 +0.000 C BRANCH 56 57 ATOM 57 C LIG 1 -0.375 2.386 -4.120 0.00 0.00 +0.000 C BRANCH 57 58 ATOM 58 C LIG 1 -0.662 1.111 -4.915 0.00 0.00 +0.000 C BRANCH 58 59 ATOM 59 C LIG 1 -0.321 -0.196 -4.189 0.00 0.00 +0.000 C BRANCH 59 60 ATOM 60 C LIG 1 1.183 -0.483 -4.137 0.00 0.00 +0.000 C BRANCH 60 61 ATOM 61 C LIG 1 1.524 -1.834 -3.500 0.00 0.00 +0.002 C BRANCH 61 62 ATOM 62 C LIG 1 1.143 -1.986 -2.024 0.00 0.00 +0.019 C BRANCH 62 63 ATOM 63 C LIG 1 1.891 -1.019 -1.111 0.00 0.00 +0.104 C BRANCH 63 64 ATOM 64 N LIG 1 1.459 -1.109 0.267 0.00 0.00 -0.314 N ATOM 65 H LIG 1 2.019 -1.638 0.924 0.00 0.00 +0.149 HD ATOM 66 C LIG 1 0.315 -0.450 0.693 0.00 0.00 +0.238 C ATOM 67 O LIG 1 -0.394 0.162 -0.102 0.00 0.00 -0.273 OA BRANCH 66 68 ATOM 68 C LIG 1 0.039 -0.549 2.195 0.00 0.00 +0.194 C BRANCH 68 69 ATOM 69 N LIG 1 -0.952 0.433 2.608 0.00 0.00 -0.240 N ATOM 70 N LIG 1 -0.657 1.319 3.577 0.00 0.00 -0.065 NA ATOM 71 N LIG 1 -1.717 2.105 3.731 0.00 0.00 -0.134 NA ATOM 72 C LIG 1 -2.706 1.669 2.885 0.00 0.00 +0.085 A ATOM 73 C LIG 1 -2.230 0.591 2.171 0.00 0.00 +0.134 A BRANCH 72 74 ATOM 74 C LIG 1 -4.006 2.387 2.798 0.00 0.00 +0.086 C BRANCH 74 75 ATOM 75 C LIG 1 -5.150 1.570 2.200 0.00 0.00 +0.162 C BRANCH 75 76 ATOM 76 O LIG 1 -4.983 1.431 0.789 0.00 0.00 -0.395 OA ATOM 77 H LIG 1 -5.754 0.939 0.455 0.00 0.00 +0.209 HD ENDBRANCH 75 76 ENDBRANCH 74 75 ENDBRANCH 72 74 ENDBRANCH 68 69 BRANCH 68 78 ATOM 78 C LIG 1 -0.344 -1.977 2.631 0.00 0.00 +0.036 C BRANCH 78 79 ATOM 79 C LIG 1 0.315 -2.358 3.967 0.00 0.00 +0.004 C BRANCH 79 80 ATOM 80 C LIG 1 -0.168 -3.730 4.452 0.00 0.00 +0.015 C BRANCH 80 81 ATOM 81 C LIG 1 0.511 -4.224 5.731 0.00 0.00 +0.077 C BRANCH 81 82 ATOM 82 N LIG 1 1.931 -4.506 5.550 0.00 0.00 -0.330 NA ATOM 83 H LIG 1 2.427 -3.696 5.184 0.00 0.00 +0.118 HD ATOM 84 H LIG 1 2.055 -5.255 4.876 0.00 0.00 +0.118 HD ENDBRANCH 81 82 ENDBRANCH 80 81 ENDBRANCH 79 80 ENDBRANCH 78 79 ENDBRANCH 68 78 ENDBRANCH 66 68 ENDBRANCH 63 64 ENDBRANCH 62 63 ENDBRANCH 61 62 ENDBRANCH 60 61 ENDBRANCH 59 60 ENDBRANCH 58 59 ENDBRANCH 57 58 ENDBRANCH 56 57 ENDBRANCH 55 56 ENDBRANCH 54 55 ENDBRANCH 50 54 ENDBRANCH 5 46 BRANCH 1 85 ATOM 85 N LIG 1 3.356 8.066 -1.138 0.00 0.00 -0.311 N ATOM 86 H LIG 1 3.853 7.767 -1.972 0.00 0.00 +0.149 HD BRANCH 85 87 ATOM 87 C LIG 1 1.985 8.504 -1.393 0.00 0.00 +0.132 C BRANCH 87 88 ATOM 88 C LIG 1 1.900 9.361 -2.665 0.00 0.00 +0.178 C BRANCH 88 89 ATOM 89 O LIG 1 0.542 9.520 -3.085 0.00 0.00 -0.376 OA BRANCH 89 90 ATOM 90 C LIG 1 0.060 8.417 -3.859 0.00 0.00 +0.188 C BRANCH 90 91 ATOM 91 C LIG 1 -1.460 8.341 -3.743 0.00 0.00 +0.188 C BRANCH 91 92 ATOM 92 O LIG 1 -1.935 7.176 -4.419 0.00 0.00 -0.375 OA BRANCH 92 93 ATOM 93 C LIG 1 -3.350 7.048 -4.273 0.00 0.00 +0.188 C BRANCH 93 94 ATOM 94 C LIG 1 -3.803 5.706 -4.836 0.00 0.00 +0.189 C BRANCH 94 95 ATOM 95 O LIG 1 -5.221 5.602 -4.714 0.00 0.00 -0.365 OA BRANCH 95 96 ATOM 96 C LIG 1 -5.701 4.325 -5.120 0.00 0.00 +0.248 C BRANCH 96 98 ATOM 97 C LIG 1 -8.351 4.278 -4.832 0.00 0.00 +0.006 C ATOM 98 C LIG 1 -7.156 4.292 -4.958 0.00 0.00 -0.077 C ENDBRANCH 96 98 ENDBRANCH 95 96 ENDBRANCH 94 95 ENDBRANCH 93 94 ENDBRANCH 92 93 ENDBRANCH 91 92 ENDBRANCH 90 91 ENDBRANCH 89 90 ENDBRANCH 88 89 ENDBRANCH 87 88 ENDBRANCH 85 87 ENDBRANCH 1 85 TORSDOF 56