REMARK Name = BDB064581 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.394 -0.309 -0.170 0.00 0.00 +0.237 C ATOM 2 N LIG 1 -1.526 -0.642 -1.181 0.00 0.00 -0.286 N ATOM 3 C LIG 1 -0.501 -1.662 -0.978 0.00 0.00 +0.164 C ATOM 4 C LIG 1 -0.153 -2.140 -2.384 0.00 0.00 +0.065 C ATOM 5 C LIG 1 -0.377 -0.892 -3.236 0.00 0.00 +0.134 C ATOM 6 C LIG 1 -1.601 -0.248 -2.579 0.00 0.00 +0.140 C ATOM 7 O LIG 1 -2.338 -0.874 0.929 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 0.744 -1.062 -0.296 0.00 0.00 +0.234 C ATOM 9 N LIG 1 1.587 -1.997 0.262 0.00 0.00 -0.302 N ATOM 10 H LIG 1 1.261 -2.950 0.412 0.00 0.00 +0.150 HD ATOM 11 O LIG 1 1.016 0.137 -0.313 0.00 0.00 -0.274 OA BRANCH 9 12 ATOM 12 C LIG 1 2.774 -1.597 1.018 0.00 0.00 +0.163 C BRANCH 12 13 ATOM 13 C LIG 1 3.125 -2.774 1.945 0.00 0.00 +0.231 C ATOM 14 O LIG 1 2.616 -3.888 1.829 0.00 0.00 -0.274 OA ATOM 15 N LIG 1 4.043 -2.534 2.923 0.00 0.00 -0.328 N ATOM 16 H LIG 1 4.418 -1.612 3.113 0.00 0.00 +0.145 HD ATOM 17 H LIG 1 4.253 -3.282 3.571 0.00 0.00 +0.145 HD ENDBRANCH 12 13 BRANCH 12 18 ATOM 18 C LIG 1 3.941 -1.256 0.076 0.00 0.00 +0.067 C BRANCH 18 19 ATOM 19 C LIG 1 4.993 -0.373 0.710 0.00 0.00 -0.045 A ATOM 20 C LIG 1 4.696 0.962 1.022 0.00 0.00 +0.005 A ATOM 21 C LIG 1 5.657 1.780 1.619 0.00 0.00 +0.014 A ATOM 22 C LIG 1 6.923 1.269 1.901 0.00 0.00 +0.013 A ATOM 23 I LIG 1 8.354 2.485 2.790 0.00 0.00 -0.044 I ATOM 24 C LIG 1 7.234 -0.053 1.587 0.00 0.00 +0.014 A ATOM 25 C LIG 1 6.272 -0.871 0.990 0.00 0.00 +0.005 A ENDBRANCH 18 19 ENDBRANCH 12 18 ENDBRANCH 9 12 ENDBRANCH 3 8 BRANCH 5 26 ATOM 26 O LIG 1 -0.600 -1.260 -4.586 0.00 0.00 -0.390 OA ATOM 27 H LIG 1 -0.785 -0.448 -5.090 0.00 0.00 +0.210 HD ENDBRANCH 5 26 BRANCH 1 28 ATOM 28 C LIG 1 -3.455 0.790 -0.435 0.00 0.00 +0.164 C BRANCH 28 31 ATOM 29 C LIG 1 -6.658 -1.190 0.002 0.00 0.00 +0.109 C ATOM 30 C LIG 1 -5.537 -0.500 -0.726 0.00 0.00 +0.211 C ATOM 31 N LIG 1 -4.711 0.241 0.090 0.00 0.00 -0.304 N ATOM 32 H LIG 1 -4.673 -0.050 1.062 0.00 0.00 +0.149 HD ATOM 33 O LIG 1 -5.380 -0.604 -1.938 0.00 0.00 -0.276 OA ENDBRANCH 28 31 BRANCH 28 34 ATOM 34 C LIG 1 -3.102 2.167 0.212 0.00 0.00 -0.011 C ATOM 35 C LIG 1 -2.920 2.086 1.741 0.00 0.00 +0.013 C ATOM 36 C LIG 1 -1.806 2.732 -0.399 0.00 0.00 +0.013 C ATOM 37 C LIG 1 -4.236 3.173 -0.085 0.00 0.00 +0.013 C ENDBRANCH 28 34 ENDBRANCH 1 28 TORSDOF 9