REMARK Name = BDB042122 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.341 -3.275 -0.435 0.00 0.00 +0.247 C ATOM 2 N LIG 1 -1.314 -2.500 0.195 0.00 0.00 -0.297 N ATOM 3 C LIG 1 -1.047 -1.408 1.130 0.00 0.00 +0.110 C ATOM 4 C LIG 1 -1.932 -0.200 0.821 0.00 0.00 +0.042 C ATOM 5 C LIG 1 -3.335 -0.618 0.322 0.00 0.00 +0.083 C ATOM 6 C LIG 1 -3.692 -2.042 0.774 0.00 0.00 +0.042 C ATOM 7 C LIG 1 -2.674 -3.034 0.211 0.00 0.00 +0.110 C ATOM 8 O LIG 1 -0.579 -4.368 -0.947 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 15 ATOM 9 N LIG 1 4.643 -0.013 -1.483 0.00 0.00 -0.282 N ATOM 10 C LIG 1 4.927 -1.212 -0.843 0.00 0.00 +0.248 C ATOM 11 O LIG 1 6.001 -1.633 -0.458 0.00 0.00 -0.270 OA ATOM 12 C LIG 1 3.653 -1.920 -0.677 0.00 0.00 +0.042 A ATOM 13 C LIG 1 2.632 -1.093 -1.150 0.00 0.00 -0.017 A ATOM 14 C LIG 1 1.313 -1.510 -1.091 0.00 0.00 +0.019 A ATOM 15 C LIG 1 1.048 -2.768 -0.522 0.00 0.00 +0.037 A ATOM 16 C LIG 1 2.093 -3.606 -0.077 0.00 0.00 +0.014 A ATOM 17 C LIG 1 3.420 -3.175 -0.145 0.00 0.00 +0.014 A ATOM 18 C LIG 1 3.209 0.187 -1.653 0.00 0.00 +0.144 C BRANCH 9 25 ATOM 19 O LIG 1 8.835 3.481 -0.681 0.00 0.00 -0.275 OA ATOM 20 C LIG 1 7.911 2.712 -0.933 0.00 0.00 +0.219 C ATOM 21 N LIG 1 6.852 2.571 -0.072 0.00 0.00 -0.255 N ATOM 22 H LIG 1 6.888 3.129 0.769 0.00 0.00 +0.158 HD ATOM 23 C LIG 1 5.673 1.895 -0.292 0.00 0.00 +0.240 C ATOM 24 O LIG 1 4.725 2.033 0.480 0.00 0.00 -0.273 OA ATOM 25 C LIG 1 5.581 1.101 -1.607 0.00 0.00 +0.163 C ATOM 26 C LIG 1 6.976 0.696 -2.083 0.00 0.00 +0.041 C ATOM 27 C LIG 1 7.838 1.940 -2.232 0.00 0.00 +0.098 C ENDBRANCH 9 25 ENDBRANCH 1 15 BRANCH 5 28 ATOM 28 N LIG 1 -4.409 0.379 0.632 0.00 0.00 -0.282 N BRANCH 28 29 ATOM 29 C LIG 1 -4.440 1.415 -0.354 0.00 0.00 +0.126 A ATOM 30 N LIG 1 -4.123 2.696 -0.050 0.00 0.00 -0.240 NA ATOM 31 C LIG 1 -4.205 3.633 -1.023 0.00 0.00 +0.113 A ATOM 32 C LIG 1 -4.593 3.364 -2.322 0.00 0.00 +0.020 A ATOM 33 C LIG 1 -4.935 2.055 -2.639 0.00 0.00 +0.005 A ATOM 34 C LIG 1 -4.862 1.079 -1.648 0.00 0.00 +0.044 A ENDBRANCH 28 29 BRANCH 28 35 ATOM 35 C LIG 1 -4.658 0.597 2.012 0.00 0.00 +0.035 A ATOM 36 C LIG 1 -4.095 1.654 2.744 0.00 0.00 +0.023 A ATOM 37 C LIG 1 -4.378 1.830 4.104 0.00 0.00 +0.002 A ATOM 38 C LIG 1 -5.248 0.955 4.757 0.00 0.00 +0.000 A ATOM 39 C LIG 1 -5.837 -0.089 4.048 0.00 0.00 +0.002 A ATOM 40 C LIG 1 -5.545 -0.261 2.690 0.00 0.00 +0.023 A ENDBRANCH 28 35 ENDBRANCH 5 28 TORSDOF 5