REMARK Name = BDB021069 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.013 -0.970 1.277 0.00 0.00 +0.011 A ATOM 2 C LIG 1 1.147 -0.537 0.573 0.00 0.00 +0.011 A ATOM 3 C LIG 1 2.394 -0.545 1.225 0.00 0.00 +0.074 A ATOM 4 N LIG 1 3.533 -0.149 0.631 0.00 0.00 -0.231 NA ATOM 5 C LIG 1 3.528 0.274 -0.659 0.00 0.00 +0.140 A ATOM 6 C LIG 1 2.338 0.336 -1.380 0.00 0.00 +0.092 A ATOM 7 C LIG 1 2.462 -0.976 2.542 0.00 0.00 +0.028 A ATOM 8 C LIG 1 1.334 -1.408 3.237 0.00 0.00 +0.003 A ATOM 9 C LIG 1 1.153 -0.074 -0.759 0.00 0.00 +0.033 A ATOM 10 C LIG 1 0.098 -1.408 2.604 0.00 0.00 +0.011 A ENDROOT BRANCH 1 22 ATOM 11 C LIG 1 -5.645 3.595 1.619 0.00 0.00 +0.129 C ATOM 12 N LIG 1 -5.389 2.941 2.885 0.00 0.00 -0.302 N ATOM 13 H LIG 1 -5.486 3.562 3.680 0.00 0.00 +0.150 HD ATOM 14 C LIG 1 -4.290 2.157 3.084 0.00 0.00 +0.302 C ATOM 15 N LIG 1 -4.022 1.186 2.141 0.00 0.00 -0.278 N ATOM 16 C LIG 1 -2.739 0.504 2.291 0.00 0.00 +0.164 C ATOM 17 C LIG 1 -2.458 -0.346 1.104 0.00 0.00 +0.064 A ATOM 18 N LIG 1 -3.417 -0.657 0.170 0.00 0.00 -0.328 N ATOM 19 C LIG 1 -2.846 -1.435 -0.794 0.00 0.00 +0.114 A ATOM 20 N LIG 1 -1.576 -1.649 -0.532 0.00 0.00 -0.232 NA ATOM 21 C LIG 1 -4.774 -0.156 0.211 0.00 0.00 +0.142 C ATOM 22 C LIG 1 -1.322 -0.987 0.646 0.00 0.00 +0.094 A ATOM 23 C LIG 1 -5.110 0.358 1.606 0.00 0.00 +0.131 C ATOM 24 O LIG 1 -3.595 2.352 4.078 0.00 0.00 -0.253 OA BRANCH 19 25 ATOM 25 C LIG 1 -3.559 -1.986 -2.061 0.00 0.00 +0.055 C ATOM 26 C LIG 1 -4.492 -3.161 -1.921 0.00 0.00 +0.012 C ATOM 27 C LIG 1 -3.159 -3.340 -2.587 0.00 0.00 +0.012 C ENDBRANCH 19 25 ENDBRANCH 1 22 BRANCH 5 28 ATOM 28 N LIG 1 4.772 0.671 -1.197 0.00 0.00 -0.313 N ATOM 29 C LIG 1 6.041 0.428 -0.535 0.00 0.00 +0.119 C ATOM 30 C LIG 1 6.651 0.516 -1.891 0.00 0.00 +0.049 C ATOM 31 C LIG 1 7.480 1.699 -2.260 0.00 0.00 +0.172 C ATOM 32 O LIG 1 8.586 0.817 -2.625 0.00 0.00 -0.378 OA ATOM 33 C LIG 1 7.793 -0.356 -2.272 0.00 0.00 +0.172 C ATOM 34 C LIG 1 5.304 0.326 -2.499 0.00 0.00 +0.119 C ENDBRANCH 5 28 BRANCH 6 35 ATOM 35 C LIG 1 2.266 0.829 -2.720 0.00 0.00 +0.103 C ATOM 36 N LIG 1 2.185 1.219 -3.811 0.00 0.00 -0.191 NA ENDBRANCH 6 35 TORSDOF 4