REMARK Name = BDB037642 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.259 -2.079 0.079 0.00 0.00 -0.255 N ATOM 2 C LIG 1 -0.747 -1.091 0.034 0.00 0.00 +0.130 A ATOM 3 C LIG 1 -0.468 0.270 -0.012 0.00 0.00 +0.030 A ATOM 4 C LIG 1 -1.708 0.961 0.002 0.00 0.00 +0.153 A ATOM 5 N LIG 1 -2.705 0.068 0.003 0.00 0.00 -0.164 NA ATOM 6 C LIG 1 0.927 0.811 -0.042 0.00 0.00 +0.057 C ATOM 7 C LIG 1 1.802 -0.190 0.745 0.00 0.00 +0.167 C ATOM 8 N LIG 1 -2.126 -1.157 -0.025 0.00 0.00 -0.246 N ATOM 9 C LIG 1 1.600 -1.621 0.200 0.00 0.00 +0.242 C ATOM 10 O LIG 1 2.570 -2.353 -0.031 0.00 0.00 -0.273 OA ENDROOT BRANCH 4 11 ATOM 11 C LIG 1 -1.916 2.430 -0.017 0.00 0.00 +0.268 C ATOM 12 N LIG 1 -3.204 2.945 0.094 0.00 0.00 -0.277 N ATOM 13 C LIG 1 -4.445 2.244 0.245 0.00 0.00 +0.081 C ATOM 14 C LIG 1 -5.565 3.225 0.004 0.00 0.00 +0.014 C ATOM 15 C LIG 1 -4.928 4.551 -0.330 0.00 0.00 +0.043 C ATOM 16 C LIG 1 -5.399 2.029 -0.892 0.00 0.00 +0.028 C ATOM 17 C LIG 1 -3.437 4.397 0.057 0.00 0.00 +0.180 C ATOM 18 O LIG 1 -0.967 3.207 -0.149 0.00 0.00 -0.268 OA BRANCH 17 19 ATOM 19 C LIG 1 -3.179 5.021 1.373 0.00 0.00 +0.085 C ATOM 20 N LIG 1 -3.017 5.528 2.406 0.00 0.00 -0.195 NA ENDBRANCH 17 19 ENDBRANCH 4 11 BRANCH 8 21 ATOM 21 C LIG 1 -3.083 -2.253 -0.134 0.00 0.00 +0.114 C ATOM 22 C LIG 1 -3.100 -3.198 1.068 0.00 0.00 +0.055 C ATOM 23 C LIG 1 -3.998 -4.394 0.806 0.00 0.00 +0.162 C ATOM 24 O LIG 1 -3.670 -4.994 -0.445 0.00 0.00 -0.380 OA ATOM 25 C LIG 1 -3.976 -4.137 -1.542 0.00 0.00 +0.162 C ATOM 26 C LIG 1 -3.088 -2.906 -1.522 0.00 0.00 +0.055 C ENDBRANCH 8 21 BRANCH 7 27 ATOM 27 N LIG 1 3.219 0.159 0.775 0.00 0.00 -0.299 N ATOM 28 H LIG 1 3.857 -0.370 0.175 0.00 0.00 +0.150 HD ATOM 29 C LIG 1 3.714 1.161 1.571 0.00 0.00 +0.247 C ATOM 30 O LIG 1 3.004 1.814 2.329 0.00 0.00 -0.270 OA BRANCH 29 31 ATOM 31 C LIG 1 5.168 1.438 1.484 0.00 0.00 +0.064 A ATOM 32 C LIG 1 6.005 0.776 0.566 0.00 0.00 +0.101 A ATOM 33 C LIG 1 7.364 1.086 0.542 0.00 0.00 +0.067 A ATOM 34 N LIG 1 7.885 0.278 -0.438 0.00 0.00 -0.344 N ATOM 35 H LIG 1 8.853 0.239 -0.723 0.00 0.00 +0.167 HD ATOM 36 C LIG 1 6.866 -0.465 -0.961 0.00 0.00 +0.197 A ATOM 37 C LIG 1 7.954 2.032 1.384 0.00 0.00 +0.028 A ATOM 38 C LIG 1 7.110 2.687 2.286 0.00 0.00 +0.003 A ATOM 39 N LIG 1 5.720 -0.188 -0.383 0.00 0.00 -0.235 NA ATOM 40 C LIG 1 5.743 2.399 2.338 0.00 0.00 +0.015 A ENDBRANCH 29 31 ENDBRANCH 7 27 BRANCH 6 41 ATOM 41 C LIG 1 1.519 1.115 -1.415 0.00 0.00 -0.001 C ATOM 42 C LIG 1 1.382 0.188 -2.601 0.00 0.00 +0.004 C ATOM 43 C LIG 1 0.688 1.521 -2.611 0.00 0.00 +0.004 C ENDBRANCH 6 41 BRANCH 1 45 ATOM 44 C LIG 1 0.528 -4.324 1.119 0.00 0.00 +0.025 C ATOM 45 C LIG 1 0.129 -3.517 -0.115 0.00 0.00 +0.112 C ENDBRANCH 1 45 TORSDOF 7