REMARK Name = BDB002342 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.098 1.455 0.370 0.00 0.00 +0.160 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.540 2.592 -0.566 0.00 0.00 +0.249 C ATOM 3 N LIG 1 -2.917 2.667 -0.723 0.00 0.00 -0.235 N ATOM 4 H LIG 1 -3.473 1.816 -0.699 0.00 0.00 +0.173 HD ATOM 5 O LIG 1 -0.755 3.406 -1.060 0.00 0.00 -0.272 OA BRANCH 3 6 ATOM 6 N LIG 1 -3.405 3.662 -1.590 0.00 0.00 -0.264 N ATOM 7 H LIG 1 -2.628 4.213 -1.978 0.00 0.00 +0.170 HD BRANCH 6 8 ATOM 8 C LIG 1 -4.349 4.520 -0.962 0.00 0.00 +0.044 A ATOM 9 C LIG 1 -4.459 5.846 -1.398 0.00 0.00 +0.024 A ATOM 10 C LIG 1 -5.417 6.709 -0.850 0.00 0.00 +0.002 A ATOM 11 C LIG 1 -6.305 6.244 0.114 0.00 0.00 +0.000 A ATOM 12 C LIG 1 -6.243 4.917 0.528 0.00 0.00 +0.002 A ATOM 13 C LIG 1 -5.280 4.058 -0.021 0.00 0.00 +0.024 A ENDBRANCH 6 8 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 15 ATOM 14 C LIG 1 0.640 0.119 -0.764 0.00 0.00 +0.234 C ATOM 15 N LIG 1 0.299 1.130 0.105 0.00 0.00 -0.302 N ATOM 16 H LIG 1 0.968 1.880 0.247 0.00 0.00 +0.150 HD ATOM 17 O LIG 1 -0.204 -0.591 -1.300 0.00 0.00 -0.274 OA BRANCH 14 18 ATOM 18 C LIG 1 2.156 -0.062 -0.990 0.00 0.00 +0.161 C BRANCH 18 20 ATOM 19 C LIG 1 2.386 -2.506 -0.770 0.00 0.00 +0.230 C ATOM 20 N LIG 1 2.398 -1.382 -1.566 0.00 0.00 -0.302 N ATOM 21 H LIG 1 2.132 -1.514 -2.530 0.00 0.00 +0.150 HD ATOM 22 O LIG 1 2.313 -2.451 0.458 0.00 0.00 -0.274 OA BRANCH 19 23 ATOM 23 C LIG 1 2.538 -3.843 -1.538 0.00 0.00 +0.137 C ATOM 24 C LIG 1 1.602 -4.877 -0.910 0.00 0.00 +0.034 C BRANCH 23 26 ATOM 25 C LIG 1 4.293 -5.420 -2.217 0.00 0.00 +0.101 C ATOM 26 N LIG 1 3.959 -4.214 -1.465 0.00 0.00 -0.309 NA ATOM 27 H LIG 1 4.231 -4.329 -0.488 0.00 0.00 +0.122 HD ENDBRANCH 23 26 ENDBRANCH 19 23 ENDBRANCH 18 20 BRANCH 18 28 ATOM 28 C LIG 1 2.759 1.077 -1.844 0.00 0.00 +0.012 C ATOM 29 C LIG 1 4.287 0.938 -1.934 0.00 0.00 +0.009 C ATOM 30 C LIG 1 2.163 1.169 -3.248 0.00 0.00 +0.009 C ENDBRANCH 18 28 ENDBRANCH 14 18 ENDBRANCH 1 15 BRANCH 1 31 ATOM 31 C LIG 1 -1.310 1.896 1.826 0.00 0.00 +0.033 C BRANCH 31 32 ATOM 32 C LIG 1 -0.710 0.959 2.871 0.00 0.00 +0.026 C BRANCH 32 33 ATOM 33 C LIG 1 -1.246 -0.474 2.798 0.00 0.00 +0.145 C BRANCH 33 34 ATOM 34 N LIG 1 -0.505 -1.273 3.766 0.00 0.00 -0.251 NA ATOM 35 C LIG 1 0.167 -2.311 3.434 0.00 0.00 +0.214 C BRANCH 35 36 ATOM 36 N LIG 1 0.327 -2.878 2.204 0.00 0.00 -0.369 N ATOM 37 H LIG 1 1.331 -2.998 1.974 0.00 0.00 +0.159 HD ATOM 38 H LIG 1 -0.017 -2.299 1.442 0.00 0.00 +0.159 HD ENDBRANCH 35 36 BRANCH 35 39 ATOM 39 N LIG 1 0.821 -2.995 4.408 0.00 0.00 -0.200 N ATOM 40 H LIG 1 0.711 -2.529 5.303 0.00 0.00 +0.196 HD BRANCH 39 41 ATOM 41 N LIG 1 0.698 -4.404 4.613 0.00 0.00 +0.084 N ATOM 42 O LIG 1 0.895 -4.888 5.922 0.00 0.00 -0.111 OA BRANCH 41 43 ATOM 43 O LIG 1 0.385 -5.295 3.567 0.00 0.00 -0.382 OA ATOM 44 H LIG 1 0.186 -4.661 2.857 0.00 0.00 +0.331 HD ENDBRANCH 41 43 ENDBRANCH 39 41 ENDBRANCH 35 39 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 1 31 TORSDOF 17