REMARK Name = BDB053662 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.353 -0.567 1.513 0.00 0.00 +0.016 A ATOM 2 C LIG 1 2.131 -1.282 0.603 0.00 0.00 +0.017 A ATOM 3 C LIG 1 1.566 -1.766 -0.581 0.00 0.00 +0.024 A ATOM 4 C LIG 1 0.217 -1.541 -0.885 0.00 0.00 +0.033 A ATOM 5 C LIG 1 -0.564 -0.859 0.045 0.00 0.00 +0.024 A ATOM 6 C LIG 1 -0.000 -0.372 1.233 0.00 0.00 +0.017 A ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 -0.243 -2.073 -2.101 0.00 0.00 -0.284 N ATOM 8 H LIG 1 0.373 -2.741 -2.550 0.00 0.00 +0.155 HD ATOM 9 C LIG 1 -1.370 -1.898 -2.849 0.00 0.00 +0.231 C ATOM 10 O LIG 1 -1.517 -2.639 -3.832 0.00 0.00 -0.274 OA BRANCH 9 11 ATOM 11 C LIG 1 -2.400 -0.809 -2.558 0.00 0.00 +0.181 C BRANCH 11 12 ATOM 12 N LIG 1 -3.485 -1.305 -1.697 0.00 0.00 -0.288 NA ATOM 13 C LIG 1 -4.277 -2.371 -2.316 0.00 0.00 +0.120 C ATOM 14 C LIG 1 -5.508 -2.442 -1.416 0.00 0.00 +0.170 C ATOM 15 C LIG 1 -5.775 -0.977 -1.030 0.00 0.00 +0.217 C ATOM 16 C LIG 1 -4.465 -0.251 -1.385 0.00 0.00 +0.132 C BRANCH 14 17 ATOM 17 O LIG 1 -6.625 -3.000 -2.107 0.00 0.00 -0.387 OA ATOM 18 H LIG 1 -6.422 -3.940 -2.261 0.00 0.00 +0.210 HD ENDBRANCH 14 17 BRANCH 15 19 ATOM 19 O LIG 1 -6.050 -0.926 0.376 0.00 0.00 -0.485 OA BRANCH 19 20 ATOM 20 C LIG 1 -6.648 0.190 0.888 0.00 0.00 +0.127 A ATOM 21 C LIG 1 -6.916 0.126 2.258 0.00 0.00 +0.084 A ATOM 22 C LIG 1 -7.521 1.200 2.905 0.00 0.00 +0.130 A ATOM 23 F LIG 1 -7.773 1.122 4.218 0.00 0.00 -0.205 F ATOM 24 C LIG 1 -7.865 2.349 2.212 0.00 0.00 +0.077 A ATOM 25 C LIG 1 -7.594 2.408 0.853 0.00 0.00 +0.130 A ATOM 26 F LIG 1 -7.916 3.512 0.166 0.00 0.00 -0.205 F ATOM 27 C LIG 1 -6.990 1.343 0.183 0.00 0.00 +0.084 A ENDBRANCH 19 20 ENDBRANCH 15 19 ENDBRANCH 11 12 ENDBRANCH 9 11 ENDBRANCH 4 7 BRANCH 1 28 ATOM 28 S LIG 1 2.040 0.055 3.032 0.00 0.00 -0.048 S BRANCH 28 35 ATOM 29 C LIG 1 5.129 1.694 1.312 0.00 0.00 +0.153 A ATOM 30 C LIG 1 4.771 3.086 1.403 0.00 0.00 +0.105 A ATOM 31 N LIG 1 3.591 3.406 2.005 0.00 0.00 -0.234 N ATOM 32 C LIG 1 3.432 4.765 1.995 0.00 0.00 +0.113 A ATOM 33 C LIG 1 4.527 5.324 1.374 0.00 0.00 +0.022 A ATOM 34 N LIG 1 2.728 2.524 2.515 0.00 0.00 -0.139 NA ATOM 35 C LIG 1 3.116 1.295 2.393 0.00 0.00 +0.214 A ATOM 36 C LIG 1 5.380 4.258 0.995 0.00 0.00 +0.033 A ATOM 37 N LIG 1 4.282 0.857 1.826 0.00 0.00 -0.203 NA BRANCH 29 38 ATOM 38 N LIG 1 6.322 1.333 0.716 0.00 0.00 -0.281 N ATOM 39 H LIG 1 6.930 2.091 0.449 0.00 0.00 +0.155 HD BRANCH 38 45 ATOM 40 C LIG 1 9.193 -2.467 -0.601 0.00 0.00 +0.065 C ATOM 41 C LIG 1 8.110 -1.573 -0.140 0.00 0.00 +0.035 A ATOM 42 N LIG 1 6.909 -2.044 0.306 0.00 0.00 -0.280 N ATOM 43 H LIG 1 6.603 -3.008 0.387 0.00 0.00 +0.189 HD ATOM 44 N LIG 1 6.055 -1.080 0.666 0.00 0.00 -0.158 NA ATOM 45 C LIG 1 6.723 0.062 0.489 0.00 0.00 +0.146 A ATOM 46 C LIG 1 8.017 -0.203 -0.034 0.00 0.00 +0.068 A ENDBRANCH 38 45 ENDBRANCH 29 38 ENDBRANCH 28 35 ENDBRANCH 1 28 TORSDOF 10