REMARK Name = BDB043756 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK 1 -0.794 0.611 0.237 0.00 0.00 +0.129 C ENDROOT BRANCH 1 5 ATOM 2 C UNK 1 2.147 0.279 0.579 0.00 0.00 +0.230 C ATOM 3 N UNK 1 1.219 0.063 1.585 0.00 0.00 -0.256 N ATOM 4 H UNK 1 1.511 -0.549 2.335 0.00 0.00 +0.157 HD ATOM 5 C UNK 1 -0.106 -0.192 1.324 0.00 0.00 +0.222 C ATOM 6 O UNK 1 -0.633 -1.113 1.949 0.00 0.00 -0.275 OA ATOM 7 O UNK 1 1.966 1.101 -0.316 0.00 0.00 -0.275 OA BRANCH 2 8 ATOM 8 C UNK 1 3.477 -0.460 0.787 0.00 0.00 +0.148 C BRANCH 8 12 ATOM 9 C UNK 1 6.868 2.175 -1.614 0.00 0.00 +0.087 A ATOM 10 C UNK 1 5.954 1.097 -1.366 0.00 0.00 +0.183 A ATOM 11 N UNK 1 5.162 1.142 -0.255 0.00 0.00 -0.282 N ATOM 12 C UNK 1 4.449 -0.035 -0.273 0.00 0.00 +0.150 A ATOM 13 N UNK 1 4.781 -0.713 -1.361 0.00 0.00 -0.133 NA ATOM 14 C UNK 1 5.224 2.225 0.602 0.00 0.00 +0.122 A ATOM 15 C UNK 1 6.088 3.222 0.311 0.00 0.00 +0.088 A ATOM 16 N UNK 1 5.741 -0.003 -2.046 0.00 0.00 -0.128 NA ATOM 17 N UNK 1 6.931 3.196 -0.797 0.00 0.00 -0.246 NA BRANCH 15 18 ATOM 18 C UNK 1 6.199 4.385 1.220 0.00 0.00 +0.002 A ATOM 19 C UNK 1 7.469 4.849 1.596 0.00 0.00 +0.010 A ATOM 20 C UNK 1 7.606 5.949 2.446 0.00 0.00 +0.001 A ATOM 21 C UNK 1 6.474 6.605 2.924 0.00 0.00 +0.000 A ATOM 22 C UNK 1 5.206 6.165 2.549 0.00 0.00 +0.001 A ATOM 23 C UNK 1 5.068 5.063 1.698 0.00 0.00 +0.010 A ENDBRANCH 15 18 BRANCH 9 24 ATOM 24 C UNK 1 7.781 2.123 -2.821 0.00 0.00 +0.062 C BRANCH 24 26 ATOM 25 C UNK 1 9.960 2.354 -1.510 0.00 0.00 +0.007 C ATOM 26 C UNK 1 9.175 1.538 -2.539 0.00 0.00 -0.011 C ATOM 27 C UNK 1 9.128 0.067 -2.127 0.00 0.00 +0.007 C ENDBRANCH 24 26 ENDBRANCH 9 24 ENDBRANCH 8 12 BRANCH 8 28 ATOM 28 C UNK 1 3.263 -1.991 0.780 0.00 0.00 +0.057 C BRANCH 28 29 ATOM 29 C UNK 1 4.386 -2.731 1.460 0.00 0.00 -0.028 A ATOM 30 C UNK 1 4.379 -2.946 2.836 0.00 0.00 +0.114 A ATOM 31 N UNK 1 5.371 -3.562 3.514 0.00 0.00 -0.263 NA ATOM 32 C UNK 1 6.420 -4.003 2.787 0.00 0.00 +0.111 A ATOM 33 C UNK 1 6.523 -3.849 1.415 0.00 0.00 +0.020 A ATOM 34 C UNK 1 5.490 -3.202 0.746 0.00 0.00 +0.006 A ENDBRANCH 28 29 ENDBRANCH 8 28 ENDBRANCH 2 8 ENDBRANCH 1 5 BRANCH 1 35 ATOM 35 C UNK 1 -2.315 0.443 0.183 0.00 0.00 +0.143 C BRANCH 35 36 ATOM 36 O UNK 1 -2.874 1.024 1.375 0.00 0.00 -0.389 OA ATOM 37 H UNK 1 -3.796 0.711 1.409 0.00 0.00 +0.210 HD ENDBRANCH 35 36 BRANCH 35 38 ATOM 38 C UNK 1 -2.856 -1.007 -0.007 0.00 0.00 +0.102 C BRANCH 38 39 ATOM 39 N UNK 1 -4.327 -1.018 -0.132 0.00 0.00 -0.309 N ATOM 40 H UNK 1 -4.809 -1.660 0.480 0.00 0.00 +0.149 HD ATOM 41 C UNK 1 -5.002 -0.514 -1.223 0.00 0.00 +0.230 C ATOM 42 O UNK 1 -4.429 0.150 -2.090 0.00 0.00 -0.274 OA BRANCH 41 43 ATOM 43 C UNK 1 -6.535 -0.794 -1.332 0.00 0.00 +0.141 C BRANCH 43 44 ATOM 44 N UNK 1 -7.238 0.477 -1.643 0.00 0.00 -0.306 NA ATOM 45 H UNK 1 -6.678 0.967 -2.348 0.00 0.00 +0.123 HD BRANCH 44 46 ATOM 46 C UNK 1 -7.529 1.391 -0.539 0.00 0.00 +0.081 C BRANCH 46 47 ATOM 47 C UNK 1 -6.294 1.979 0.139 0.00 0.00 +0.015 C BRANCH 47 48 ATOM 48 C UNK 1 -6.651 3.102 1.114 0.00 0.00 +0.003 C BRANCH 48 49 ATOM 49 C UNK 1 -5.453 3.562 1.960 0.00 0.00 +0.030 C BRANCH 49 50 ATOM 50 C UNK 1 -4.246 4.086 1.171 0.00 0.00 +0.161 C BRANCH 50 51 ATOM 51 N UNK 1 -3.091 4.158 2.102 0.00 0.00 -0.318 NA ATOM 52 H UNK 1 -2.352 4.680 1.624 0.00 0.00 +0.119 HD ATOM 53 H UNK 1 -2.732 3.206 2.216 0.00 0.00 +0.119 HD ENDBRANCH 50 51 BRANCH 50 54 ATOM 54 C UNK 1 -4.508 5.464 0.541 0.00 0.00 +0.322 C ATOM 55 O UNK 1 -5.572 5.901 0.133 0.00 0.00 -0.249 OA BRANCH 54 56 ATOM 56 O UNK 1 -3.378 6.193 0.369 0.00 0.00 -0.480 OA ATOM 57 H UNK 1 -3.710 7.013 -0.055 0.00 0.00 +0.295 HD ENDBRANCH 54 56 ENDBRANCH 50 54 ENDBRANCH 49 50 ENDBRANCH 48 49 ENDBRANCH 47 48 ENDBRANCH 46 47 ENDBRANCH 44 46 ENDBRANCH 43 44 BRANCH 43 58 ATOM 58 C UNK 1 -7.207 -1.583 -0.192 0.00 0.00 +0.031 C BRANCH 58 59 ATOM 59 C UNK 1 -6.916 -3.103 -0.210 0.00 0.00 -0.015 C ATOM 60 C UNK 1 -7.662 -3.819 -1.340 0.00 0.00 +0.007 C ATOM 61 C UNK 1 -7.309 -3.722 1.133 0.00 0.00 +0.007 C ENDBRANCH 58 59 ENDBRANCH 43 58 ENDBRANCH 41 43 ENDBRANCH 38 39 BRANCH 38 62 ATOM 62 C UNK 1 -2.164 -1.768 -1.160 0.00 0.00 +0.028 C BRANCH 62 63 ATOM 63 C UNK 1 -2.699 -3.193 -1.413 0.00 0.00 -0.009 C ATOM 64 C UNK 1 -2.550 -4.098 -0.175 0.00 0.00 +0.003 C ATOM 65 C UNK 1 -2.481 -5.591 -0.507 0.00 0.00 +0.000 C ATOM 66 C UNK 1 -3.212 -5.923 -1.800 0.00 0.00 +0.000 C ATOM 67 C UNK 1 -2.611 -5.179 -2.994 0.00 0.00 +0.000 C ATOM 68 C UNK 1 -2.002 -3.823 -2.626 0.00 0.00 +0.003 C ENDBRANCH 62 63 ENDBRANCH 38 62 ENDBRANCH 35 38 ENDBRANCH 1 35 TORSDOF 26