REMARK Name = BDB001602 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.007 0.175 -1.183 0.00 0.00 +0.164 C ATOM 2 C LIG 1 2.421 -0.004 -0.608 0.00 0.00 +0.035 C ATOM 3 C LIG 1 2.661 0.750 0.712 0.00 0.00 +0.009 C ATOM 4 C LIG 1 1.570 0.585 1.772 0.00 0.00 +0.023 C ATOM 5 C LIG 1 0.926 -0.796 1.770 0.00 0.00 +0.077 C ATOM 6 C LIG 1 0.190 -1.064 3.092 0.00 0.00 +0.025 C ATOM 7 C LIG 1 -0.900 -2.053 2.697 0.00 0.00 +0.034 C ATOM 8 C LIG 1 -1.330 -1.544 1.324 0.00 0.00 +0.162 C ATOM 9 N LIG 1 -0.109 -0.986 0.750 0.00 0.00 -0.285 N ATOM 10 C LIG 1 -0.051 -0.787 -0.612 0.00 0.00 +0.237 C ATOM 11 O LIG 1 -0.962 -1.198 -1.342 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 13 ATOM 12 C LIG 1 0.612 2.506 -1.962 0.00 0.00 +0.231 C ATOM 13 N LIG 1 0.439 1.516 -1.026 0.00 0.00 -0.302 N ATOM 14 H LIG 1 -0.385 1.577 -0.431 0.00 0.00 +0.150 HD ATOM 15 O LIG 1 1.375 2.382 -2.919 0.00 0.00 -0.274 OA BRANCH 12 16 ATOM 16 C LIG 1 -0.271 3.767 -1.791 0.00 0.00 +0.140 C BRANCH 16 17 ATOM 17 N LIG 1 -1.486 3.668 -2.631 0.00 0.00 -0.309 NA ATOM 18 H LIG 1 -1.181 3.488 -3.591 0.00 0.00 +0.122 HD ATOM 19 C LIG 1 -2.414 2.617 -2.236 0.00 0.00 +0.101 C ENDBRANCH 16 17 BRANCH 16 21 ATOM 20 C LIG 1 -1.171 5.541 -0.195 0.00 0.00 +0.006 C ATOM 21 C LIG 1 -0.523 4.169 -0.327 0.00 0.00 +0.025 C ENDBRANCH 16 21 ENDBRANCH 12 16 ENDBRANCH 1 13 BRANCH 8 22 ATOM 22 C LIG 1 -2.399 -0.427 1.441 0.00 0.00 +0.234 C ATOM 23 N LIG 1 -3.626 -0.882 1.880 0.00 0.00 -0.303 N ATOM 24 H LIG 1 -3.834 -1.863 1.757 0.00 0.00 +0.150 HD ATOM 25 O LIG 1 -2.160 0.759 1.211 0.00 0.00 -0.274 OA BRANCH 23 26 ATOM 26 C LIG 1 -4.779 0.000 1.973 0.00 0.00 +0.134 C BRANCH 26 27 ATOM 27 C LIG 1 -5.568 -0.194 3.270 0.00 0.00 -0.023 A ATOM 28 C LIG 1 -6.665 0.649 3.532 0.00 0.00 +0.006 A ATOM 29 C LIG 1 -7.412 0.518 4.704 0.00 0.00 +0.000 A ATOM 30 C LIG 1 -7.072 -0.454 5.640 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -5.984 -1.291 5.407 0.00 0.00 +0.000 A ATOM 32 C LIG 1 -5.236 -1.161 4.233 0.00 0.00 +0.006 A ENDBRANCH 26 27 BRANCH 26 33 ATOM 33 C LIG 1 -5.617 -0.175 0.710 0.00 0.00 -0.023 A ATOM 34 C LIG 1 -5.447 0.718 -0.362 0.00 0.00 +0.006 A ATOM 35 C LIG 1 -6.174 0.563 -1.543 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -7.077 -0.490 -1.671 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -7.248 -1.392 -0.623 0.00 0.00 +0.000 A ATOM 38 C LIG 1 -6.520 -1.241 0.558 0.00 0.00 +0.006 A ENDBRANCH 26 33 ENDBRANCH 23 26 ENDBRANCH 8 22 BRANCH 2 39 ATOM 39 C LIG 1 3.488 0.381 -1.657 0.00 0.00 +0.111 C BRANCH 39 40 ATOM 40 N LIG 1 4.846 0.062 -1.249 0.00 0.00 -0.299 N ATOM 41 H LIG 1 5.358 0.762 -0.734 0.00 0.00 +0.150 HD ATOM 42 C LIG 1 5.300 -1.228 -1.156 0.00 0.00 +0.300 C ATOM 43 N LIG 1 6.608 -1.259 -0.748 0.00 0.00 -0.295 N ATOM 44 H LIG 1 7.155 -0.466 -1.046 0.00 0.00 +0.151 HD ATOM 45 O LIG 1 4.616 -2.217 -1.386 0.00 0.00 -0.253 OA BRANCH 43 46 ATOM 46 C LIG 1 7.323 -2.515 -0.665 0.00 0.00 +0.141 C BRANCH 46 47 ATOM 47 C LIG 1 8.089 -2.791 -1.933 0.00 0.00 -0.030 A ATOM 48 C LIG 1 7.477 -3.475 -2.995 0.00 0.00 +0.005 A ATOM 49 C LIG 1 8.177 -3.717 -4.178 0.00 0.00 +0.000 A ATOM 50 C LIG 1 9.489 -3.266 -4.317 0.00 0.00 +0.000 A ATOM 51 C LIG 1 10.100 -2.566 -3.277 0.00 0.00 +0.000 A ATOM 52 C LIG 1 9.403 -2.328 -2.090 0.00 0.00 +0.005 A ENDBRANCH 46 47 ENDBRANCH 43 46 ENDBRANCH 39 40 ENDBRANCH 2 39 TORSDOF 12