REMARK Name = BDB004921 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.583 1.983 0.744 0.00 0.00 +0.103 C ENDROOT BRANCH 1 4 ATOM 2 C LIG 1 2.176 1.390 0.215 0.00 0.00 +0.034 A ATOM 3 C LIG 1 0.780 1.358 0.078 0.00 0.00 +0.028 A ATOM 4 C LIG 1 -0.066 2.114 0.916 0.00 0.00 -0.025 A ATOM 5 C LIG 1 0.526 2.908 1.907 0.00 0.00 +0.005 A ATOM 6 C LIG 1 1.916 2.959 2.038 0.00 0.00 +0.002 A ATOM 7 C LIG 1 2.736 2.205 1.197 0.00 0.00 +0.023 A BRANCH 2 9 ATOM 8 C LIG 1 4.311 0.472 -0.720 0.00 0.00 +0.248 C ATOM 9 N LIG 1 2.932 0.562 -0.640 0.00 0.00 -0.281 N ATOM 10 H LIG 1 2.398 -0.024 -1.276 0.00 0.00 +0.155 HD ATOM 11 O LIG 1 5.125 1.197 -0.160 0.00 0.00 -0.270 OA BRANCH 8 15 ATOM 12 C LIG 1 5.930 -2.591 -3.286 0.00 0.00 +0.120 A ATOM 13 C LIG 1 4.702 -2.792 -2.648 0.00 0.00 +0.046 A ATOM 14 C LIG 1 4.154 -1.810 -1.810 0.00 0.00 +0.016 A ATOM 15 C LIG 1 4.833 -0.602 -1.617 0.00 0.00 +0.037 A ATOM 16 C LIG 1 6.075 -0.412 -2.237 0.00 0.00 +0.016 A ATOM 17 C LIG 1 6.620 -1.399 -3.072 0.00 0.00 +0.046 A BRANCH 12 19 ATOM 18 C LIG 1 7.594 -3.481 -4.732 0.00 0.00 +0.277 C ATOM 19 O LIG 1 6.341 -3.629 -4.075 0.00 0.00 -0.495 OA ENDBRANCH 12 19 ENDBRANCH 8 15 ENDBRANCH 2 9 ENDBRANCH 1 4 BRANCH 1 20 ATOM 20 N LIG 1 -1.999 0.724 1.385 0.00 0.00 -0.322 N ATOM 21 H LIG 1 -1.288 0.429 2.057 0.00 0.00 +0.148 HD BRANCH 20 22 ATOM 22 C LIG 1 -2.310 -0.370 0.543 0.00 0.00 +0.130 A ATOM 23 C LIG 1 -2.504 -1.649 1.109 0.00 0.00 +0.041 A ATOM 24 C LIG 1 -2.742 -2.699 0.209 0.00 0.00 +0.088 A ATOM 25 C LIG 1 -2.832 -3.995 0.735 0.00 0.00 +0.063 A ATOM 26 C LIG 1 -2.725 -4.251 2.111 0.00 0.00 +0.015 A ATOM 27 C LIG 1 -2.553 -3.208 3.001 0.00 0.00 +0.002 A ATOM 28 N LIG 1 -2.847 -2.465 -1.107 0.00 0.00 -0.235 NA ATOM 29 C LIG 1 -2.705 -1.207 -1.535 0.00 0.00 +0.223 A ATOM 30 C LIG 1 -2.446 -1.916 2.503 0.00 0.00 +0.013 A ATOM 31 N LIG 1 -2.435 -0.151 -0.771 0.00 0.00 -0.220 NA BRANCH 25 32 ATOM 32 C LIG 1 -3.010 -5.189 -0.141 0.00 0.00 +0.244 C ATOM 33 O LIG 1 -2.472 -6.257 0.141 0.00 0.00 -0.270 OA ATOM 34 N LIG 1 -3.831 -5.054 -1.225 0.00 0.00 -0.325 N ATOM 35 H LIG 1 -3.942 -5.839 -1.857 0.00 0.00 +0.145 HD ATOM 36 H LIG 1 -4.255 -4.150 -1.472 0.00 0.00 +0.145 HD ENDBRANCH 25 32 ENDBRANCH 20 22 ENDBRANCH 1 20 BRANCH 1 37 ATOM 37 C LIG 1 -2.394 3.138 1.374 0.00 0.00 +0.042 C BRANCH 37 38 ATOM 38 C LIG 1 -3.860 3.124 0.913 0.00 0.00 +0.086 C BRANCH 38 39 ATOM 39 N LIG 1 -4.725 4.190 1.449 0.00 0.00 -0.308 NA ATOM 40 C LIG 1 -4.934 4.076 2.887 0.00 0.00 +0.104 C ATOM 41 C LIG 1 -4.278 5.532 1.091 0.00 0.00 +0.104 C ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 1 37 TORSDOF 10