REMARK Name = BDB006046 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.043 -3.494 2.407 0.00 0.00 +0.002 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.126 -2.444 3.047 0.00 0.00 +0.002 C BRANCH 2 3 ATOM 3 C LIG 1 1.280 -2.937 3.412 0.00 0.00 +0.019 C BRANCH 3 4 ATOM 4 C LIG 1 2.316 -2.866 2.291 0.00 0.00 +0.106 C BRANCH 4 5 ATOM 5 N LIG 1 2.573 -1.511 1.837 0.00 0.00 -0.299 N ATOM 6 H LIG 1 1.783 -1.028 1.428 0.00 0.00 +0.150 HD ATOM 7 C LIG 1 3.464 -0.699 2.489 0.00 0.00 +0.302 C ATOM 8 N LIG 1 3.629 0.567 1.920 0.00 0.00 -0.283 N ATOM 9 C LIG 1 3.340 0.834 0.504 0.00 0.00 +0.141 C ATOM 10 C LIG 1 4.477 0.482 -0.464 0.00 0.00 +0.176 C ATOM 11 C LIG 1 5.918 0.995 -0.166 0.00 0.00 +0.238 C ATOM 12 O LIG 1 6.902 0.268 -0.379 0.00 0.00 -0.273 OA ATOM 13 N LIG 1 6.134 2.291 0.247 0.00 0.00 -0.285 N ATOM 14 C LIG 1 5.166 3.247 0.773 0.00 0.00 +0.078 C ATOM 15 C LIG 1 5.911 4.598 0.787 0.00 0.00 +0.025 C ATOM 16 C LIG 1 7.050 4.400 -0.206 0.00 0.00 +0.034 C ATOM 17 C LIG 1 4.635 2.909 2.184 0.00 0.00 +0.041 C ATOM 18 C LIG 1 7.431 2.939 0.014 0.00 0.00 +0.162 C ATOM 19 C LIG 1 4.588 1.435 2.604 0.00 0.00 +0.111 C ATOM 20 O LIG 1 4.100 -1.077 3.468 0.00 0.00 -0.253 OA BRANCH 10 21 ATOM 21 N LIG 1 4.570 -0.980 -0.594 0.00 0.00 -0.301 N ATOM 22 H LIG 1 4.921 -1.470 0.220 0.00 0.00 +0.150 HD ATOM 23 C LIG 1 4.660 -1.598 -1.821 0.00 0.00 +0.230 C ATOM 24 O LIG 1 4.403 -1.012 -2.872 0.00 0.00 -0.274 OA BRANCH 23 25 ATOM 25 C LIG 1 5.009 -3.108 -1.764 0.00 0.00 +0.137 C ATOM 26 C LIG 1 6.378 -3.339 -1.134 0.00 0.00 +0.034 C BRANCH 25 27 ATOM 27 N LIG 1 5.017 -3.650 -3.140 0.00 0.00 -0.309 NA ATOM 28 H LIG 1 4.488 -3.005 -3.737 0.00 0.00 +0.122 HD ATOM 29 C LIG 1 4.429 -4.979 -3.210 0.00 0.00 +0.101 C ENDBRANCH 25 27 ENDBRANCH 23 25 ENDBRANCH 10 21 BRANCH 18 30 ATOM 30 C LIG 1 8.414 2.740 1.191 0.00 0.00 +0.234 C ATOM 31 N LIG 1 8.637 1.415 1.510 0.00 0.00 -0.313 N ATOM 32 H LIG 1 8.200 0.724 0.900 0.00 0.00 +0.149 HD ATOM 33 O LIG 1 8.992 3.673 1.744 0.00 0.00 -0.274 OA BRANCH 31 34 ATOM 34 C LIG 1 9.783 0.999 2.296 0.00 0.00 +0.109 C BRANCH 34 35 ATOM 35 C LIG 1 10.864 0.329 1.436 0.00 0.00 +0.054 C BRANCH 35 36 ATOM 36 C LIG 1 11.345 1.181 0.284 0.00 0.00 -0.046 A ATOM 37 C LIG 1 12.142 2.311 0.514 0.00 0.00 +0.004 A ATOM 38 C LIG 1 12.563 3.107 -0.552 0.00 0.00 +0.000 A ATOM 39 C LIG 1 12.193 2.783 -1.857 0.00 0.00 +0.000 A ATOM 40 C LIG 1 11.399 1.663 -2.096 0.00 0.00 +0.000 A ATOM 41 C LIG 1 10.976 0.866 -1.032 0.00 0.00 +0.004 A ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 31 34 ENDBRANCH 18 30 ENDBRANCH 4 5 ENDBRANCH 3 4 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 42 ATOM 42 C LIG 1 -0.711 -3.952 0.982 0.00 0.00 +0.019 C BRANCH 42 43 ATOM 43 C LIG 1 -0.549 -2.832 -0.043 0.00 0.00 +0.106 C BRANCH 43 55 ATOM 44 C LIG 1 -5.487 0.081 -0.376 0.00 0.00 +0.176 C ATOM 45 C LIG 1 -5.967 0.433 -1.802 0.00 0.00 +0.238 C ATOM 46 O LIG 1 -6.684 -0.345 -2.443 0.00 0.00 -0.273 OA ATOM 47 N LIG 1 -5.676 1.679 -2.324 0.00 0.00 -0.285 N ATOM 48 C LIG 1 -4.522 2.549 -2.039 0.00 0.00 +0.078 C ATOM 49 C LIG 1 -4.411 3.406 -3.314 0.00 0.00 +0.025 C ATOM 50 C LIG 1 -5.837 3.561 -3.780 0.00 0.00 +0.034 C ATOM 51 C LIG 1 -3.157 1.880 -1.841 0.00 0.00 +0.041 C ATOM 52 C LIG 1 -2.869 1.468 -0.403 0.00 0.00 +0.111 C ATOM 53 N LIG 1 -2.888 0.021 -0.253 0.00 0.00 -0.283 N ATOM 54 C LIG 1 -1.660 -0.635 -0.152 0.00 0.00 +0.302 C ATOM 55 N LIG 1 -1.732 -2.004 -0.120 0.00 0.00 -0.299 N ATOM 56 H LIG 1 -2.555 -2.447 -0.493 0.00 0.00 +0.150 HD ATOM 57 O LIG 1 -0.586 -0.043 -0.070 0.00 0.00 -0.253 OA ATOM 58 C LIG 1 -6.470 2.199 -3.467 0.00 0.00 +0.162 C ATOM 59 C LIG 1 -4.159 -0.701 -0.394 0.00 0.00 +0.141 C BRANCH 58 60 ATOM 60 C LIG 1 -7.987 2.413 -3.178 0.00 0.00 +0.234 C ATOM 61 N LIG 1 -8.700 1.273 -2.893 0.00 0.00 -0.313 N ATOM 62 H LIG 1 -8.197 0.383 -2.891 0.00 0.00 +0.149 HD ATOM 63 O LIG 1 -8.527 3.518 -3.232 0.00 0.00 -0.274 OA BRANCH 61 64 ATOM 64 C LIG 1 -10.128 1.271 -2.633 0.00 0.00 +0.109 C BRANCH 64 65 ATOM 65 C LIG 1 -10.508 0.422 -1.417 0.00 0.00 +0.054 C BRANCH 65 66 ATOM 66 C LIG 1 -10.134 0.928 -0.039 0.00 0.00 -0.046 A ATOM 67 C LIG 1 -10.550 0.170 1.068 0.00 0.00 +0.004 A ATOM 68 C LIG 1 -10.238 0.563 2.369 0.00 0.00 +0.000 A ATOM 69 C LIG 1 -9.503 1.728 2.587 0.00 0.00 +0.000 A ATOM 70 C LIG 1 -9.092 2.494 1.502 0.00 0.00 +0.000 A ATOM 71 C LIG 1 -9.408 2.103 0.199 0.00 0.00 +0.004 A ENDBRANCH 65 66 ENDBRANCH 64 65 ENDBRANCH 61 64 ENDBRANCH 58 60 BRANCH 44 73 ATOM 72 C LIG 1 -6.754 -2.022 0.188 0.00 0.00 +0.230 C ATOM 73 N LIG 1 -6.576 -0.655 0.313 0.00 0.00 -0.301 N ATOM 74 H LIG 1 -7.426 -0.130 0.494 0.00 0.00 +0.150 HD ATOM 75 O LIG 1 -5.997 -2.752 -0.451 0.00 0.00 -0.274 OA BRANCH 72 76 ATOM 76 C LIG 1 -7.970 -2.584 0.956 0.00 0.00 +0.137 C ATOM 77 C LIG 1 -7.469 -3.712 1.865 0.00 0.00 +0.034 C BRANCH 76 79 ATOM 78 C LIG 1 -10.121 -3.688 0.534 0.00 0.00 +0.101 C ATOM 79 N LIG 1 -8.972 -3.006 -0.043 0.00 0.00 -0.309 NA ATOM 80 H LIG 1 -8.512 -3.625 -0.716 0.00 0.00 +0.122 HD ENDBRANCH 76 79 ENDBRANCH 72 76 ENDBRANCH 44 73 ENDBRANCH 43 55 ENDBRANCH 42 43 ENDBRANCH 1 42 TORSDOF 21