REMARK Name = BDB053305 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.353 1.563 -1.045 0.00 0.00 +0.234 C ATOM 2 N LIG 1 -0.290 0.803 -0.620 0.00 0.00 -0.300 N ATOM 3 H LIG 1 -0.206 0.713 0.387 0.00 0.00 +0.150 HD ATOM 4 O LIG 1 -1.517 1.913 -2.211 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 7 ATOM 5 C LIG 1 -2.437 0.148 1.857 0.00 0.00 +0.237 C ATOM 6 N LIG 1 -2.063 1.391 1.391 0.00 0.00 -0.288 N ATOM 7 C LIG 1 -2.336 1.986 0.070 0.00 0.00 +0.162 C ATOM 8 C LIG 1 -2.221 3.492 0.317 0.00 0.00 +0.033 C ATOM 9 C LIG 1 -1.214 3.592 1.455 0.00 0.00 +0.021 C ATOM 10 C LIG 1 -1.556 2.391 2.318 0.00 0.00 +0.109 C ATOM 11 O LIG 1 -2.267 -0.163 3.043 0.00 0.00 -0.274 OA BRANCH 5 12 ATOM 12 C LIG 1 -3.093 -0.856 0.881 0.00 0.00 +0.160 C BRANCH 12 15 ATOM 13 C LIG 1 -1.416 -4.156 1.711 0.00 0.00 +0.109 C ATOM 14 C LIG 1 -1.740 -2.924 0.909 0.00 0.00 +0.211 C ATOM 15 N LIG 1 -2.800 -2.192 1.410 0.00 0.00 -0.304 N ATOM 16 H LIG 1 -2.976 -2.299 2.408 0.00 0.00 +0.149 HD ATOM 17 O LIG 1 -1.139 -2.635 -0.125 0.00 0.00 -0.276 OA ENDBRANCH 12 15 BRANCH 12 18 ATOM 18 C LIG 1 -4.608 -0.632 0.814 0.00 0.00 +0.057 C BRANCH 18 19 ATOM 19 C LIG 1 -5.302 -1.512 -0.243 0.00 0.00 +0.208 C BRANCH 19 20 ATOM 20 C LIG 1 -6.774 -1.500 0.054 0.00 0.00 +0.319 C ATOM 21 O LIG 1 -7.591 -0.673 -0.318 0.00 0.00 -0.250 OA BRANCH 20 22 ATOM 22 O LIG 1 -7.147 -2.487 0.901 0.00 0.00 -0.480 OA ATOM 23 H LIG 1 -8.111 -2.342 1.020 0.00 0.00 +0.295 HD ENDBRANCH 20 22 ENDBRANCH 19 20 BRANCH 19 24 ATOM 24 C LIG 1 -5.061 -1.102 -1.677 0.00 0.00 +0.319 C ATOM 25 O LIG 1 -5.577 -1.616 -2.661 0.00 0.00 -0.250 OA BRANCH 24 26 ATOM 26 O LIG 1 -4.149 -0.127 -1.835 0.00 0.00 -0.480 OA ATOM 27 H LIG 1 -4.063 -0.015 -2.810 0.00 0.00 +0.295 HD ENDBRANCH 24 26 ENDBRANCH 19 24 ENDBRANCH 18 19 ENDBRANCH 12 18 ENDBRANCH 5 12 ENDBRANCH 1 7 BRANCH 2 28 ATOM 28 C LIG 1 0.930 0.532 -1.397 0.00 0.00 +0.187 C BRANCH 28 29 ATOM 29 C LIG 1 1.850 1.771 -1.269 0.00 0.00 +0.236 C ATOM 30 N LIG 1 3.210 1.666 -1.350 0.00 0.00 -0.302 N ATOM 31 H LIG 1 3.625 2.583 -1.207 0.00 0.00 +0.150 HD ATOM 32 O LIG 1 1.403 2.910 -1.097 0.00 0.00 -0.274 OA BRANCH 30 33 ATOM 33 C LIG 1 4.066 0.539 -0.941 0.00 0.00 +0.163 C BRANCH 33 34 ATOM 34 C LIG 1 4.123 -0.543 -2.031 0.00 0.00 +0.231 C ATOM 35 O LIG 1 4.086 -1.750 -1.821 0.00 0.00 -0.274 OA ATOM 36 N LIG 1 4.338 -0.062 -3.297 0.00 0.00 -0.328 N ATOM 37 H LIG 1 4.297 -0.742 -4.048 0.00 0.00 +0.145 HD ATOM 38 H LIG 1 4.024 0.877 -3.519 0.00 0.00 +0.145 HD ENDBRANCH 33 34 BRANCH 33 39 ATOM 39 C LIG 1 3.748 -0.004 0.465 0.00 0.00 +0.067 C BRANCH 39 40 ATOM 40 C LIG 1 5.002 -0.245 1.277 0.00 0.00 -0.045 A ATOM 41 C LIG 1 5.705 -1.452 1.157 0.00 0.00 +0.004 A ATOM 42 C LIG 1 6.878 -1.662 1.881 0.00 0.00 +0.000 A ATOM 43 C LIG 1 7.365 -0.665 2.727 0.00 0.00 +0.000 A ATOM 44 C LIG 1 6.673 0.539 2.852 0.00 0.00 +0.000 A ATOM 45 C LIG 1 5.498 0.751 2.128 0.00 0.00 +0.004 A ENDBRANCH 39 40 ENDBRANCH 33 39 ENDBRANCH 30 33 ENDBRANCH 28 29 BRANCH 28 46 ATOM 46 C LIG 1 0.752 0.086 -2.870 0.00 0.00 +0.141 C ATOM 47 C LIG 1 -0.240 -1.058 -3.044 0.00 0.00 +0.040 C BRANCH 46 48 ATOM 48 O LIG 1 0.395 1.148 -3.752 0.00 0.00 -0.390 OA ATOM 49 H LIG 1 -0.391 1.590 -3.357 0.00 0.00 +0.210 HD ENDBRANCH 46 48 ENDBRANCH 28 46 ENDBRANCH 2 28 TORSDOF 17