REMARK Name = BDB029729 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.706 0.318 -1.006 0.00 0.00 +0.149 A ATOM 2 N LIG 1 -0.966 0.034 0.147 0.00 0.00 -0.322 N ATOM 3 C LIG 1 0.336 0.185 -0.217 0.00 0.00 +0.077 A ATOM 4 C LIG 1 1.686 0.050 0.361 0.00 0.00 +0.161 C ATOM 5 N LIG 1 2.508 0.462 -0.825 0.00 0.00 -0.253 N ATOM 6 C LIG 1 1.704 0.737 -1.974 0.00 0.00 +0.272 C ATOM 7 O LIG 1 2.032 1.078 -3.098 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 0.347 0.548 -1.522 0.00 0.00 +0.150 A ATOM 9 N LIG 1 -0.904 0.615 -2.028 0.00 0.00 -0.222 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 3.929 0.617 -0.762 0.00 0.00 +0.039 A ATOM 11 C LIG 1 4.691 0.839 -1.922 0.00 0.00 +0.040 A ATOM 12 C LIG 1 6.090 0.983 -1.824 0.00 0.00 +0.041 A ATOM 13 C LIG 1 6.757 0.914 -0.603 0.00 0.00 +0.078 A ATOM 14 N LIG 1 8.131 1.074 -0.660 0.00 0.00 -0.247 NA ATOM 15 C LIG 1 8.495 1.258 -1.908 0.00 0.00 +0.157 A ATOM 16 C LIG 1 5.998 0.695 0.558 0.00 0.00 +0.031 A ATOM 17 S LIG 1 7.245 1.253 -3.077 0.00 0.00 -0.075 S ATOM 18 C LIG 1 4.604 0.551 0.465 0.00 0.00 +0.026 A ENDBRANCH 5 10 BRANCH 4 19 ATOM 19 C LIG 1 1.967 -1.368 0.837 0.00 0.00 -0.021 A ATOM 20 C LIG 1 2.073 -2.444 -0.063 0.00 0.00 +0.007 A ATOM 21 C LIG 1 2.310 -3.741 0.399 0.00 0.00 +0.020 A ATOM 22 C LIG 1 2.440 -3.978 1.764 0.00 0.00 +0.041 A ATOM 23 CL LIG 1 2.727 -5.575 2.333 0.00 0.00 -0.084 Cl ATOM 24 C LIG 1 2.336 -2.928 2.673 0.00 0.00 +0.020 A ATOM 25 C LIG 1 2.099 -1.630 2.213 0.00 0.00 +0.007 A ENDBRANCH 4 19 BRANCH 1 29 ATOM 26 C LIG 1 -5.839 0.119 -1.448 0.00 0.00 +0.321 A ATOM 27 N LIG 1 -5.344 1.256 -0.937 0.00 0.00 -0.159 NA ATOM 28 C LIG 1 -4.001 1.309 -0.811 0.00 0.00 +0.231 A ATOM 29 C LIG 1 -3.153 0.265 -1.133 0.00 0.00 +0.097 A ATOM 30 C LIG 1 -3.781 -0.836 -1.673 0.00 0.00 +0.133 A ATOM 31 N LIG 1 -5.117 -0.946 -1.821 0.00 0.00 -0.202 NA BRANCH 26 33 ATOM 32 C LIG 1 -7.927 1.154 -1.312 0.00 0.00 +0.280 C ATOM 33 O LIG 1 -7.200 -0.031 -1.602 0.00 0.00 -0.466 OA ENDBRANCH 26 33 BRANCH 28 34 ATOM 34 O LIG 1 -3.432 2.454 -0.279 0.00 0.00 -0.479 OA ATOM 35 C LIG 1 -4.340 3.546 -0.182 0.00 0.00 +0.279 C ENDBRANCH 28 34 ENDBRANCH 1 29 BRANCH 2 36 ATOM 36 C LIG 1 -1.421 -0.415 1.458 0.00 0.00 +0.083 C ATOM 37 C LIG 1 -2.378 0.547 2.159 0.00 0.00 +0.030 C ATOM 38 C LIG 1 -1.969 -1.841 1.428 0.00 0.00 +0.030 C ENDBRANCH 2 36 TORSDOF 6