REMARK Name = BDB043683 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.650 1.728 0.222 0.00 0.00 -0.308 N ATOM 2 H LIG 1 0.309 2.657 0.009 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 -0.234 0.823 0.776 0.00 0.00 +0.234 C ATOM 4 O LIG 1 0.112 -0.234 1.310 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -1.717 1.196 0.615 0.00 0.00 +0.165 C BRANCH 5 6 ATOM 6 N LIG 1 -2.489 0.006 0.993 0.00 0.00 -0.302 N ATOM 7 H LIG 1 -2.079 -0.551 1.738 0.00 0.00 +0.150 HD ATOM 8 C LIG 1 -3.443 -0.547 0.179 0.00 0.00 +0.234 C ATOM 9 O LIG 1 -3.845 0.034 -0.834 0.00 0.00 -0.274 OA BRANCH 8 10 ATOM 10 C LIG 1 -4.002 -1.907 0.655 0.00 0.00 +0.166 C BRANCH 10 11 ATOM 11 N LIG 1 -5.192 -2.227 -0.122 0.00 0.00 -0.269 N ATOM 12 H LIG 1 -5.066 -2.403 -1.110 0.00 0.00 +0.153 HD ATOM 13 C LIG 1 -6.361 -1.570 0.129 0.00 0.00 +0.401 C ATOM 14 O LIG 1 -6.585 -0.903 1.126 0.00 0.00 -0.226 OA BRANCH 13 15 ATOM 15 O LIG 1 -7.186 -1.740 -0.928 0.00 0.00 -0.445 OA BRANCH 15 16 ATOM 16 C LIG 1 -8.436 -1.008 -1.008 0.00 0.00 +0.107 C ATOM 17 C LIG 1 -9.087 -1.486 -2.316 0.00 0.00 +0.055 C ATOM 18 C LIG 1 -8.172 0.500 -1.112 0.00 0.00 +0.055 C ATOM 19 C LIG 1 -9.371 -1.348 0.157 0.00 0.00 +0.055 C ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 10 11 BRANCH 10 20 ATOM 20 C LIG 1 -2.945 -3.025 0.599 0.00 0.00 +0.067 C BRANCH 20 21 ATOM 21 C LIG 1 -2.450 -3.374 -0.787 0.00 0.00 -0.045 A ATOM 22 C LIG 1 -1.351 -2.706 -1.346 0.00 0.00 +0.004 A ATOM 23 C LIG 1 -0.893 -3.047 -2.620 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -1.536 -4.043 -3.353 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -2.638 -4.705 -2.812 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -3.091 -4.375 -1.534 0.00 0.00 +0.004 A ENDBRANCH 20 21 ENDBRANCH 10 20 ENDBRANCH 8 10 ENDBRANCH 5 6 BRANCH 5 27 ATOM 27 C LIG 1 -2.093 2.402 1.487 0.00 0.00 +0.086 C BRANCH 27 28 ATOM 28 C LIG 1 -3.249 3.202 0.973 0.00 0.00 +0.038 A ATOM 29 N LIG 1 -4.272 2.705 0.197 0.00 0.00 -0.348 N ATOM 30 H LIG 1 -4.370 1.760 -0.161 0.00 0.00 +0.166 HD ATOM 31 C LIG 1 -5.149 3.727 -0.040 0.00 0.00 +0.196 A ATOM 32 N LIG 1 -4.744 4.847 0.510 0.00 0.00 -0.244 NA ATOM 33 C LIG 1 -3.576 4.531 1.154 0.00 0.00 +0.133 A ENDBRANCH 27 28 ENDBRANCH 5 27 ENDBRANCH 3 5 BRANCH 1 34 ATOM 34 C LIG 1 2.087 1.585 0.429 0.00 0.00 +0.102 C BRANCH 34 35 ATOM 35 C LIG 1 2.877 2.031 -0.822 0.00 0.00 +0.028 C BRANCH 35 36 ATOM 36 C LIG 1 2.723 1.101 -2.053 0.00 0.00 -0.009 C ATOM 37 C LIG 1 3.800 1.423 -3.115 0.00 0.00 +0.003 C ATOM 38 C LIG 1 3.293 2.388 -4.178 0.00 0.00 +0.000 C ATOM 39 C LIG 1 2.107 1.806 -4.949 0.00 0.00 +0.000 C ATOM 40 C LIG 1 1.288 0.803 -4.138 0.00 0.00 +0.000 C ATOM 41 C LIG 1 1.301 1.144 -2.653 0.00 0.00 +0.003 C ENDBRANCH 35 36 ENDBRANCH 34 35 BRANCH 34 42 ATOM 42 C LIG 1 2.550 2.384 1.695 0.00 0.00 +0.147 C BRANCH 42 47 ATOM 43 C LIG 1 5.487 2.094 5.656 0.00 0.00 +0.132 C ATOM 44 N LIG 1 4.845 1.684 4.428 0.00 0.00 -0.299 N ATOM 45 C LIG 1 4.633 0.289 4.084 0.00 0.00 +0.102 C ATOM 46 C LIG 1 3.535 0.377 3.020 0.00 0.00 +0.040 C ATOM 47 C LIG 1 3.778 1.731 2.340 0.00 0.00 +0.107 C ATOM 48 C LIG 1 4.338 2.557 3.478 0.00 0.00 +0.221 C ATOM 49 O LIG 1 4.333 3.776 3.531 0.00 0.00 -0.275 OA BRANCH 45 50 ATOM 50 C LIG 1 5.900 -0.427 3.579 0.00 0.00 +0.182 C BRANCH 50 51 ATOM 51 O LIG 1 6.389 0.174 2.377 0.00 0.00 -0.373 OA BRANCH 51 52 ATOM 52 C LIG 1 7.348 -0.638 1.697 0.00 0.00 +0.195 C BRANCH 52 53 ATOM 53 C LIG 1 6.661 -1.708 0.884 0.00 0.00 -0.022 A ATOM 54 C LIG 1 5.607 -1.379 0.017 0.00 0.00 +0.006 A ATOM 55 C LIG 1 4.947 -2.372 -0.706 0.00 0.00 +0.000 A ATOM 56 C LIG 1 5.350 -3.701 -0.593 0.00 0.00 +0.000 A ATOM 57 C LIG 1 6.417 -4.037 0.239 0.00 0.00 +0.000 A ATOM 58 C LIG 1 7.070 -3.046 0.975 0.00 0.00 +0.006 A ENDBRANCH 52 53 ENDBRANCH 51 52 ENDBRANCH 50 51 ENDBRANCH 45 50 ENDBRANCH 42 47 BRANCH 42 59 ATOM 59 O LIG 1 1.478 2.486 2.647 0.00 0.00 -0.389 OA ATOM 60 H LIG 1 1.775 3.110 3.339 0.00 0.00 +0.210 HD ENDBRANCH 42 59 ENDBRANCH 34 42 ENDBRANCH 1 34 TORSDOF 20