REMARK Name = BDB033900 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.083 -1.849 0.108 0.00 0.00 +0.162 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.490 -2.290 1.532 0.00 0.00 +0.023 C ATOM 3 C LIG 1 -1.793 -3.091 1.588 0.00 0.00 +0.034 C ATOM 4 C LIG 1 -2.030 -3.639 2.998 0.00 0.00 +0.160 C ATOM 5 O LIG 1 -1.436 -2.841 4.023 0.00 0.00 -0.380 OA ATOM 6 C LIG 1 -1.470 -1.450 3.728 0.00 0.00 +0.160 C ATOM 7 C LIG 1 -0.547 -1.135 2.551 0.00 0.00 +0.034 C ENDBRANCH 1 2 BRANCH 1 8 ATOM 8 C LIG 1 -0.939 -0.708 -0.487 0.00 0.00 +0.234 C ATOM 9 N LIG 1 -2.157 -1.086 -1.010 0.00 0.00 -0.302 N ATOM 10 H LIG 1 -2.513 -1.993 -0.743 0.00 0.00 +0.150 HD ATOM 11 O LIG 1 -0.553 0.463 -0.490 0.00 0.00 -0.274 OA BRANCH 9 12 ATOM 12 C LIG 1 -3.130 -0.066 -1.388 0.00 0.00 +0.159 C BRANCH 12 13 ATOM 13 C LIG 1 -3.876 0.449 -0.138 0.00 0.00 +0.234 C ATOM 14 N LIG 1 -4.519 1.653 -0.321 0.00 0.00 -0.307 N ATOM 15 H LIG 1 -4.303 2.205 -1.143 0.00 0.00 +0.149 HD ATOM 16 O LIG 1 -3.937 -0.187 0.913 0.00 0.00 -0.274 OA BRANCH 14 17 ATOM 17 C LIG 1 -5.232 2.315 0.763 0.00 0.00 +0.110 C ATOM 18 C LIG 1 -5.380 3.781 0.450 0.00 0.00 +0.014 A ATOM 19 C LIG 1 -6.614 4.308 0.052 0.00 0.00 +0.125 A ATOM 20 C LIG 1 -6.742 5.671 -0.222 0.00 0.00 +0.046 A ATOM 21 C LIG 1 -5.635 6.514 -0.123 0.00 0.00 +0.004 A ATOM 22 C LIG 1 -4.399 5.997 0.257 0.00 0.00 +0.001 A ATOM 23 O LIG 1 -7.758 3.566 -0.064 0.00 0.00 -0.492 OA ATOM 24 C LIG 1 -7.561 2.150 -0.082 0.00 0.00 +0.231 C ATOM 25 C LIG 1 -4.271 4.637 0.543 0.00 0.00 +0.009 A ATOM 26 C LIG 1 -6.605 1.688 1.003 0.00 0.00 +0.068 C ENDBRANCH 14 17 ENDBRANCH 12 13 BRANCH 12 27 ATOM 27 C LIG 1 -4.093 -0.552 -2.483 0.00 0.00 +0.032 C BRANCH 27 28 ATOM 28 C LIG 1 -5.300 -1.401 -2.054 0.00 0.00 +0.003 C BRANCH 28 29 ATOM 29 C LIG 1 -4.950 -2.717 -1.361 0.00 0.00 +0.015 C BRANCH 29 30 ATOM 30 C LIG 1 -6.184 -3.602 -1.188 0.00 0.00 +0.077 C BRANCH 30 31 ATOM 31 N LIG 1 -5.819 -4.828 -0.490 0.00 0.00 -0.330 NA ATOM 32 H LIG 1 -6.644 -5.421 -0.398 0.00 0.00 +0.118 HD ATOM 33 H LIG 1 -5.530 -4.606 0.463 0.00 0.00 +0.118 HD ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 12 27 ENDBRANCH 9 12 ENDBRANCH 1 8 BRANCH 1 35 ATOM 34 C LIG 1 2.377 -2.225 0.041 0.00 0.00 +0.234 C ATOM 35 N LIG 1 1.300 -1.375 0.085 0.00 0.00 -0.302 N ATOM 36 H LIG 1 1.437 -0.373 0.210 0.00 0.00 +0.150 HD ATOM 37 O LIG 1 2.260 -3.446 -0.065 0.00 0.00 -0.274 OA BRANCH 34 38 ATOM 38 C LIG 1 3.748 -1.531 0.047 0.00 0.00 +0.165 C BRANCH 38 40 ATOM 39 C LIG 1 5.005 -2.486 1.939 0.00 0.00 +0.213 C ATOM 40 N LIG 1 4.713 -2.492 0.590 0.00 0.00 -0.304 N ATOM 41 H LIG 1 4.697 -3.408 0.153 0.00 0.00 +0.149 HD ATOM 42 O LIG 1 4.650 -1.596 2.702 0.00 0.00 -0.276 OA BRANCH 39 44 ATOM 43 C LIG 1 6.160 -3.666 3.845 0.00 0.00 +0.013 C ATOM 44 C LIG 1 5.822 -3.691 2.365 0.00 0.00 +0.092 C ENDBRANCH 39 44 ENDBRANCH 38 40 BRANCH 38 45 ATOM 45 C LIG 1 4.086 -1.125 -1.390 0.00 0.00 +0.094 C BRANCH 45 46 ATOM 46 C LIG 1 5.160 -0.084 -1.419 0.00 0.00 +0.082 A ATOM 47 S LIG 1 6.804 -0.522 -1.636 0.00 0.00 -0.072 S ATOM 48 C LIG 1 7.259 1.136 -1.535 0.00 0.00 +0.039 A ATOM 49 C LIG 1 6.113 1.910 -1.351 0.00 0.00 +0.078 A ATOM 50 C LIG 1 6.250 3.307 -1.246 0.00 0.00 +0.029 A ATOM 51 C LIG 1 7.520 3.891 -1.324 0.00 0.00 +0.006 A ATOM 52 C LIG 1 8.662 3.105 -1.502 0.00 0.00 -0.046 A ATOM 53 C LIG 1 8.540 1.710 -1.616 0.00 0.00 +0.020 A ATOM 54 N LIG 1 4.923 1.204 -1.294 0.00 0.00 -0.244 NA BRANCH 52 55 ATOM 55 C LIG 1 10.022 3.753 -1.600 0.00 0.00 +0.032 C ATOM 56 C LIG 1 10.363 4.136 -3.033 0.00 0.00 +0.009 C ENDBRANCH 52 55 ENDBRANCH 45 46 ENDBRANCH 38 45 ENDBRANCH 34 38 ENDBRANCH 1 35 TORSDOF 17