REMARK Name = BDB022871 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.015 0.496 -0.202 0.00 0.00 +0.216 A ATOM 2 N LIG 1 2.947 0.894 0.500 0.00 0.00 -0.218 NA ATOM 3 C LIG 1 1.740 0.397 0.147 0.00 0.00 +0.067 A ATOM 4 C LIG 1 0.547 0.852 0.962 0.00 0.00 +0.163 C ATOM 5 N LIG 1 -0.758 0.405 0.447 0.00 0.00 -0.292 N ATOM 6 C LIG 1 -0.778 -0.947 -0.140 0.00 0.00 +0.078 C ATOM 7 C LIG 1 0.249 -1.044 -1.282 0.00 0.00 +0.060 C ATOM 8 C LIG 1 -0.547 -2.029 0.926 0.00 0.00 +0.028 C ATOM 9 C LIG 1 -1.857 1.145 0.867 0.00 0.00 +0.220 C ATOM 10 O LIG 1 -1.711 2.046 1.702 0.00 0.00 -0.275 OA ATOM 11 C LIG 1 1.589 -0.510 -0.886 0.00 0.00 -0.005 A ATOM 12 C LIG 1 2.745 -0.841 -1.553 0.00 0.00 +0.120 A ATOM 13 N LIG 1 3.955 -0.358 -1.227 0.00 0.00 -0.223 NA ENDROOT BRANCH 9 14 ATOM 14 C LIG 1 -3.252 0.932 0.270 0.00 0.00 +0.085 C ATOM 15 C LIG 1 -3.968 -0.351 0.743 0.00 0.00 +0.045 C ATOM 16 C LIG 1 -4.850 -0.954 -0.384 0.00 0.00 +0.093 C ATOM 17 N LIG 1 -5.553 0.076 -1.153 0.00 0.00 -0.305 NA ATOM 18 C LIG 1 -6.538 -0.494 -2.065 0.00 0.00 +0.104 C ATOM 19 C LIG 1 -4.663 1.019 -1.836 0.00 0.00 +0.085 C ATOM 20 C LIG 1 -3.248 1.088 -1.255 0.00 0.00 +0.029 C BRANCH 15 21 ATOM 21 C LIG 1 -4.704 -0.111 2.061 0.00 0.00 -0.042 A ATOM 22 C LIG 1 -4.044 -0.368 3.275 0.00 0.00 +0.004 A ATOM 23 C LIG 1 -4.681 -0.147 4.498 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -5.983 0.342 4.528 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -6.647 0.617 3.335 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -6.011 0.397 2.111 0.00 0.00 +0.004 A ENDBRANCH 15 21 ENDBRANCH 9 14 BRANCH 1 27 ATOM 27 N LIG 1 5.227 1.034 0.213 0.00 0.00 -0.305 N ATOM 28 H LIG 1 4.958 1.823 0.791 0.00 0.00 +0.150 HD BRANCH 27 30 ATOM 29 C LIG 1 7.060 2.508 -0.398 0.00 0.00 +0.034 C ATOM 30 C LIG 1 6.146 1.373 -0.878 0.00 0.00 +0.119 C BRANCH 30 31 ATOM 31 C LIG 1 7.023 0.210 -1.339 0.00 0.00 +0.061 A ATOM 32 N LIG 1 7.537 0.298 -2.598 0.00 0.00 -0.258 NA ATOM 33 C LIG 1 8.341 -0.703 -3.017 0.00 0.00 +0.111 A ATOM 34 C LIG 1 8.683 -1.796 -2.240 0.00 0.00 +0.020 A ATOM 35 C LIG 1 8.168 -1.870 -0.953 0.00 0.00 +0.003 A ATOM 36 C LIG 1 7.333 -0.856 -0.493 0.00 0.00 +0.025 A ENDBRANCH 30 31 ENDBRANCH 27 30 ENDBRANCH 1 27 TORSDOF 5