REMARK Name = BDB035139 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.574 -1.159 1.323 0.00 0.00 -0.296 NA ATOM 2 C LIG 1 -0.798 0.275 1.601 0.00 0.00 +0.100 C ATOM 3 C LIG 1 -0.194 1.257 0.563 0.00 0.00 +0.100 C ATOM 4 N LIG 1 0.940 0.709 -0.200 0.00 0.00 -0.292 NA ATOM 5 C LIG 1 1.733 -0.225 0.606 0.00 0.00 +0.100 C ATOM 6 C LIG 1 0.887 -1.384 1.211 0.00 0.00 +0.100 C ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 1.698 1.724 -0.949 0.00 0.00 +0.101 C ATOM 8 C LIG 1 2.615 1.122 -2.052 0.00 0.00 +0.166 C ATOM 9 N LIG 1 3.982 0.776 -1.613 0.00 0.00 -0.267 NA ATOM 10 C LIG 1 4.485 1.504 -0.682 0.00 0.00 +0.120 C ATOM 11 C LIG 1 3.814 2.621 0.013 0.00 0.00 +0.041 C ATOM 12 C LIG 1 2.480 2.682 -0.091 0.00 0.00 -0.003 C BRANCH 10 13 ATOM 13 N LIG 1 5.767 1.168 -0.330 0.00 0.00 -0.270 N ATOM 14 H LIG 1 6.106 0.380 -0.881 0.00 0.00 +0.156 HD ATOM 15 C LIG 1 6.636 1.673 0.634 0.00 0.00 +0.228 C ATOM 16 O LIG 1 6.383 2.593 1.408 0.00 0.00 -0.275 OA BRANCH 15 17 ATOM 17 C LIG 1 7.983 0.986 0.681 0.00 0.00 +0.137 C ATOM 18 C LIG 1 8.676 0.985 -0.667 0.00 0.00 +0.144 C ATOM 19 N LIG 1 8.307 -0.325 -1.204 0.00 0.00 -0.258 N ATOM 20 C LIG 1 8.968 -0.843 -2.385 0.00 0.00 +0.151 C ATOM 21 N LIG 1 8.021 -1.206 -0.188 0.00 0.00 -0.196 NA ATOM 22 C LIG 1 7.859 -0.490 0.879 0.00 0.00 +0.117 C ENDBRANCH 15 17 ENDBRANCH 10 13 ENDBRANCH 4 7 BRANCH 1 23 ATOM 23 C LIG 1 -1.260 -1.609 0.101 0.00 0.00 +0.121 C BRANCH 23 33 ATOM 24 C LIG 1 -7.536 0.007 0.735 0.00 0.00 +0.077 C ATOM 25 C LIG 1 -7.036 0.444 -0.651 0.00 0.00 +0.217 C ATOM 26 O LIG 1 -7.721 1.071 -1.454 0.00 0.00 -0.275 OA ATOM 27 N LIG 1 -5.709 0.217 -0.934 0.00 0.00 -0.307 N ATOM 28 H LIG 1 -5.489 0.488 -1.884 0.00 0.00 +0.149 HD ATOM 29 C LIG 1 -5.059 -0.956 -0.406 0.00 0.00 +0.121 C ATOM 30 C LIG 1 -5.347 -1.129 1.093 0.00 0.00 +0.130 C ATOM 31 N LIG 1 -4.646 -2.298 1.657 0.00 0.00 -0.286 NA ATOM 32 C LIG 1 -3.422 -2.401 1.244 0.00 0.00 +0.110 C ATOM 33 C LIG 1 -2.757 -1.553 0.208 0.00 0.00 -0.018 C ATOM 34 C LIG 1 -3.580 -0.878 -0.617 0.00 0.00 +0.003 C ATOM 35 C LIG 1 -6.857 -1.270 1.255 0.00 0.00 +0.041 C BRANCH 24 37 ATOM 36 C LIG 1 -9.697 -1.180 -0.022 0.00 0.00 +0.004 C ATOM 37 C LIG 1 -9.071 -0.063 0.802 0.00 0.00 +0.009 C ENDBRANCH 24 37 ENDBRANCH 23 33 ENDBRANCH 1 23 TORSDOF 6