REMARK Name = BDB055427 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 S LIG 1 -0.978 -1.846 0.205 0.00 0.00 +0.075 S ATOM 2 O LIG 1 -1.338 -2.573 -0.998 0.00 0.00 -0.150 OA ATOM 3 O LIG 1 -1.296 -2.393 1.507 0.00 0.00 -0.150 OA ENDROOT BRANCH 1 9 ATOM 4 C LIG 1 3.577 -1.276 -0.090 0.00 0.00 +0.125 A ATOM 5 C LIG 1 2.944 -0.965 1.134 0.00 0.00 -0.004 A ATOM 6 C LIG 1 3.770 -0.463 2.297 0.00 0.00 +0.048 C ATOM 7 C LIG 1 1.530 -1.082 1.253 0.00 0.00 -0.017 A ATOM 8 C LIG 1 0.850 -0.707 2.546 0.00 0.00 +0.046 C ATOM 9 C LIG 1 0.802 -1.595 0.155 0.00 0.00 +0.112 A ATOM 10 C LIG 1 1.461 -1.968 -1.025 0.00 0.00 +0.032 A ATOM 11 C LIG 1 2.838 -1.801 -1.149 0.00 0.00 +0.048 A BRANCH 4 12 ATOM 12 O LIG 1 4.935 -1.080 -0.143 0.00 0.00 -0.477 OA BRANCH 12 13 ATOM 13 C LIG 1 5.523 -0.800 -1.424 0.00 0.00 +0.281 C BRANCH 13 14 ATOM 14 C LIG 1 6.105 -2.090 -2.007 0.00 0.00 +0.346 C ATOM 15 O LIG 1 6.482 -2.209 -3.164 0.00 0.00 -0.247 OA BRANCH 14 16 ATOM 16 O LIG 1 6.181 -3.102 -1.109 0.00 0.00 -0.478 OA ATOM 17 H LIG 1 5.808 -2.819 -0.245 0.00 0.00 +0.295 HD ENDBRANCH 14 16 ENDBRANCH 13 14 BRANCH 13 18 ATOM 18 C LIG 1 6.668 0.203 -1.220 0.00 0.00 +0.056 C BRANCH 18 19 ATOM 19 C LIG 1 6.224 1.673 -1.246 0.00 0.00 +0.004 C BRANCH 19 21 ATOM 20 C LIG 1 5.004 3.559 -0.105 0.00 0.00 +0.004 C ATOM 21 C LIG 1 5.263 2.060 -0.124 0.00 0.00 -0.003 C ENDBRANCH 19 21 ENDBRANCH 18 19 ENDBRANCH 13 18 ENDBRANCH 12 13 ENDBRANCH 4 12 ENDBRANCH 1 9 BRANCH 1 22 ATOM 22 N LIG 1 -1.597 -0.245 0.072 0.00 0.00 -0.203 N BRANCH 22 23 ATOM 23 C LIG 1 -2.944 -0.095 0.590 0.00 0.00 +0.055 A ATOM 24 C LIG 1 -4.116 -0.572 -0.043 0.00 0.00 -0.020 A ATOM 25 C LIG 1 -4.081 -1.315 -1.357 0.00 0.00 +0.046 C ATOM 26 C LIG 1 -5.368 -0.394 0.610 0.00 0.00 -0.013 A ATOM 27 C LIG 1 -5.419 0.288 1.840 0.00 0.00 +0.009 A ATOM 28 C LIG 1 -4.264 0.773 2.439 0.00 0.00 +0.002 A ATOM 29 C LIG 1 -3.036 0.575 1.819 0.00 0.00 +0.025 A BRANCH 26 30 ATOM 30 C LIG 1 -6.631 -0.914 0.060 0.00 0.00 -0.017 A ATOM 31 C LIG 1 -6.947 -2.279 0.160 0.00 0.00 +0.010 A ATOM 32 C LIG 1 -8.148 -2.773 -0.357 0.00 0.00 +0.020 A ATOM 33 C LIG 1 -9.045 -1.904 -0.974 0.00 0.00 +0.041 A ATOM 34 CL LIG 1 -10.524 -2.510 -1.610 0.00 0.00 -0.084 Cl ATOM 35 C LIG 1 -8.752 -0.546 -1.078 0.00 0.00 +0.020 A ATOM 36 C LIG 1 -7.550 -0.054 -0.562 0.00 0.00 +0.010 A ENDBRANCH 26 30 ENDBRANCH 22 23 BRANCH 22 37 ATOM 37 C LIG 1 -1.293 0.514 -1.175 0.00 0.00 +0.131 C BRANCH 37 38 ATOM 38 C LIG 1 -0.152 1.516 -0.981 0.00 0.00 +0.020 C BRANCH 38 39 ATOM 39 C LIG 1 -0.448 2.597 0.057 0.00 0.00 -0.002 C ATOM 40 C LIG 1 0.671 3.627 0.114 0.00 0.00 +0.004 C ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 22 37 ENDBRANCH 1 22 TORSDOF 14