REMARK Name = BDB021877 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.132 -2.363 -1.204 0.00 0.00 -0.278 N ATOM 2 C LIG 1 1.184 -2.270 -1.687 0.00 0.00 +0.307 C ATOM 3 N LIG 1 1.922 -1.252 -1.131 0.00 0.00 -0.268 N ATOM 4 H LIG 1 1.672 -0.989 -0.190 0.00 0.00 +0.156 HD ATOM 5 O LIG 1 1.626 -3.049 -2.528 0.00 0.00 -0.252 OA ENDROOT BRANCH 1 9 ATOM 6 N LIG 1 -2.745 0.782 0.250 0.00 0.00 -0.300 NA ATOM 7 C LIG 1 -2.670 0.413 -1.167 0.00 0.00 +0.086 C ATOM 8 C LIG 1 -1.330 -0.205 -1.569 0.00 0.00 +0.038 C ATOM 9 C LIG 1 -0.841 -1.240 -0.539 0.00 0.00 +0.080 C ATOM 10 C LIG 1 -1.975 -1.640 0.411 0.00 0.00 +0.038 C ATOM 11 C LIG 1 -2.498 -0.385 1.127 0.00 0.00 +0.086 C BRANCH 6 12 ATOM 12 C LIG 1 -1.962 1.980 0.658 0.00 0.00 +0.054 C ATOM 13 C LIG 1 -2.040 3.127 -0.366 0.00 0.00 +0.024 C BRANCH 12 14 ATOM 14 C LIG 1 -2.476 2.495 2.033 0.00 0.00 +0.018 C BRANCH 14 16 ATOM 15 C LIG 1 -2.018 3.892 4.084 0.00 0.00 +0.004 C ATOM 16 C LIG 1 -1.551 3.533 2.681 0.00 0.00 -0.002 C ENDBRANCH 14 16 ENDBRANCH 12 14 ENDBRANCH 6 12 ENDBRANCH 1 9 BRANCH 3 17 ATOM 17 C LIG 1 3.191 -0.767 -1.525 0.00 0.00 +0.049 A ATOM 18 C LIG 1 3.852 0.132 -0.659 0.00 0.00 +0.034 A ATOM 19 C LIG 1 5.103 0.657 -1.014 0.00 0.00 +0.017 A ATOM 20 C LIG 1 5.691 0.307 -2.228 0.00 0.00 +0.001 A ATOM 21 C LIG 1 5.033 -0.566 -3.092 0.00 0.00 +0.002 A ATOM 22 C LIG 1 3.787 -1.097 -2.745 0.00 0.00 +0.024 A BRANCH 18 23 ATOM 23 S LIG 1 3.126 0.617 0.912 0.00 0.00 -0.088 S BRANCH 23 24 ATOM 24 C LIG 1 2.579 2.286 0.583 0.00 0.00 +0.013 A ATOM 25 C LIG 1 2.720 3.243 1.595 0.00 0.00 +0.015 A ATOM 26 C LIG 1 2.289 4.556 1.397 0.00 0.00 +0.001 A ATOM 27 C LIG 1 1.708 4.923 0.185 0.00 0.00 +0.000 A ATOM 28 C LIG 1 1.553 3.977 -0.825 0.00 0.00 +0.001 A ATOM 29 C LIG 1 1.979 2.661 -0.625 0.00 0.00 +0.015 A ENDBRANCH 23 24 ENDBRANCH 18 23 ENDBRANCH 3 17 BRANCH 1 30 ATOM 30 C LIG 1 -0.940 -3.472 -1.734 0.00 0.00 +0.144 C BRANCH 30 31 ATOM 31 C LIG 1 -1.128 -4.594 -0.736 0.00 0.00 -0.030 A ATOM 32 C LIG 1 -2.413 -5.070 -0.434 0.00 0.00 +0.005 A ATOM 33 C LIG 1 -2.589 -6.116 0.474 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -1.483 -6.707 1.081 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -0.201 -6.257 0.776 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -0.023 -5.210 -0.131 0.00 0.00 +0.005 A ENDBRANCH 30 31 ENDBRANCH 1 30 TORSDOF 9