REMARK Name = BDB022959 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.981 -0.397 0.410 0.00 0.00 +0.220 C ATOM 2 N LIG 1 -0.999 0.467 0.888 0.00 0.00 -0.292 N ATOM 3 C LIG 1 -1.313 1.273 2.094 0.00 0.00 +0.078 C ATOM 4 C LIG 1 -2.359 2.351 1.777 0.00 0.00 +0.028 C ATOM 5 C LIG 1 -0.083 1.949 2.751 0.00 0.00 +0.060 C ATOM 6 C LIG 1 1.142 1.102 2.641 0.00 0.00 -0.005 A ATOM 7 C LIG 1 1.385 0.414 1.467 0.00 0.00 +0.067 A ATOM 8 N LIG 1 2.477 -0.356 1.277 0.00 0.00 -0.218 NA ATOM 9 C LIG 1 3.346 -0.440 2.294 0.00 0.00 +0.216 A ATOM 10 N LIG 1 3.203 0.217 3.457 0.00 0.00 -0.223 NA ATOM 11 C LIG 1 2.103 0.976 3.610 0.00 0.00 +0.120 A ATOM 12 C LIG 1 0.368 0.554 0.355 0.00 0.00 +0.163 C ATOM 13 O LIG 1 -3.022 -0.587 1.047 0.00 0.00 -0.275 OA ENDROOT BRANCH 1 15 ATOM 14 C LIG 1 -3.087 -1.432 -1.621 0.00 0.00 +0.045 C ATOM 15 C LIG 1 -1.737 -1.126 -0.917 0.00 0.00 +0.085 C ATOM 16 C LIG 1 -0.922 -2.406 -0.663 0.00 0.00 +0.029 C ATOM 17 C LIG 1 -1.815 -3.644 -0.618 0.00 0.00 +0.085 C ATOM 18 N LIG 1 -2.474 -3.874 -1.909 0.00 0.00 -0.305 NA ATOM 19 C LIG 1 -3.531 -4.871 -1.778 0.00 0.00 +0.104 C ATOM 20 C LIG 1 -2.951 -2.646 -2.566 0.00 0.00 +0.093 C BRANCH 14 24 ATOM 21 C LIG 1 -6.250 2.503 -1.631 0.00 0.00 +0.044 C ATOM 22 C LIG 1 -5.170 1.710 -2.309 0.00 0.00 -0.050 A ATOM 23 C LIG 1 -4.662 0.545 -1.719 0.00 0.00 +0.007 A ATOM 24 C LIG 1 -3.624 -0.187 -2.322 0.00 0.00 -0.042 A ATOM 25 C LIG 1 -3.087 0.286 -3.526 0.00 0.00 +0.004 A ATOM 26 C LIG 1 -3.582 1.450 -4.117 0.00 0.00 +0.001 A ATOM 27 C LIG 1 -4.618 2.159 -3.512 0.00 0.00 +0.003 A ENDBRANCH 14 24 ENDBRANCH 1 15 BRANCH 9 28 ATOM 28 N LIG 1 4.434 -1.273 2.094 0.00 0.00 -0.308 N ATOM 29 H LIG 1 4.503 -1.433 1.094 0.00 0.00 +0.149 HD BRANCH 28 30 ATOM 30 C LIG 1 5.686 -0.813 2.687 0.00 0.00 +0.161 C BRANCH 30 31 ATOM 31 C LIG 1 6.431 0.276 1.957 0.00 0.00 +0.080 A ATOM 32 N LIG 1 7.590 0.021 1.326 0.00 0.00 -0.175 NA ATOM 33 N LIG 1 7.970 1.219 0.845 0.00 0.00 -0.274 N ATOM 34 C LIG 1 9.235 1.344 0.161 0.00 0.00 +0.172 C ATOM 35 C LIG 1 7.063 2.213 1.080 0.00 0.00 +0.108 A ATOM 36 C LIG 1 6.051 1.635 1.808 0.00 0.00 +0.046 A ENDBRANCH 30 31 ENDBRANCH 28 30 ENDBRANCH 9 28 TORSDOF 5