REMARK Name = BDB039532 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.396 1.041 0.598 0.00 0.00 -0.298 NA ATOM 2 C LIG 1 1.142 1.808 0.596 0.00 0.00 +0.086 C ATOM 3 C LIG 1 0.036 1.156 1.423 0.00 0.00 +0.030 C ATOM 4 C LIG 1 -0.306 -0.255 0.885 0.00 0.00 +0.036 C ATOM 5 C LIG 1 -1.587 -0.229 0.101 0.00 0.00 +0.004 A ATOM 6 C LIG 1 -1.828 0.180 -1.214 0.00 0.00 +0.008 A ATOM 7 C LIG 1 -3.140 0.164 -1.699 0.00 0.00 +0.014 A ATOM 8 C LIG 1 -4.151 -0.247 -0.837 0.00 0.00 +0.045 A ATOM 9 C LIG 1 -5.594 -0.350 -1.083 0.00 0.00 +0.248 C ATOM 10 O LIG 1 -6.129 -0.144 -2.155 0.00 0.00 -0.270 OA ATOM 11 N LIG 1 -6.181 -0.731 0.116 0.00 0.00 -0.281 N ATOM 12 C LIG 1 -5.183 -1.051 1.132 0.00 0.00 +0.148 C ATOM 13 C LIG 1 -3.916 -0.649 0.474 0.00 0.00 +0.024 A ATOM 14 C LIG 1 -2.628 -0.644 0.930 0.00 0.00 +0.130 A ATOM 15 O LIG 1 -2.232 -0.998 2.188 0.00 0.00 -0.490 OA ATOM 16 C LIG 1 -0.801 -1.167 2.037 0.00 0.00 +0.240 C ATOM 17 C LIG 1 0.882 -0.878 0.131 0.00 0.00 +0.030 C ATOM 18 C LIG 1 2.206 -0.412 0.737 0.00 0.00 +0.086 C ENDROOT BRANCH 11 19 ATOM 19 C LIG 1 -7.566 -1.165 0.253 0.00 0.00 +0.163 C ATOM 20 C LIG 1 -7.766 -2.575 -0.326 0.00 0.00 +0.240 C ATOM 21 O LIG 1 -6.895 -3.443 -0.320 0.00 0.00 -0.273 OA ATOM 22 N LIG 1 -9.039 -2.874 -0.755 0.00 0.00 -0.255 N ATOM 23 H LIG 1 -9.178 -3.813 -1.102 0.00 0.00 +0.158 HD ATOM 24 C LIG 1 -10.167 -2.099 -0.651 0.00 0.00 +0.219 C ATOM 25 O LIG 1 -11.273 -2.553 -0.933 0.00 0.00 -0.275 OA ATOM 26 C LIG 1 -9.986 -0.708 -0.092 0.00 0.00 +0.098 C ATOM 27 C LIG 1 -8.579 -0.190 -0.346 0.00 0.00 +0.041 C ENDBRANCH 11 19 BRANCH 1 28 ATOM 28 C LIG 1 3.360 1.564 1.582 0.00 0.00 +0.119 C BRANCH 28 29 ATOM 29 C LIG 1 4.756 1.007 1.404 0.00 0.00 -0.033 A ATOM 30 C LIG 1 5.483 1.286 0.232 0.00 0.00 +0.013 A ATOM 31 C LIG 1 6.780 0.789 0.044 0.00 0.00 -0.015 A ATOM 32 C LIG 1 7.345 -0.007 1.049 0.00 0.00 +0.008 A ATOM 33 C LIG 1 6.632 -0.293 2.217 0.00 0.00 +0.001 A ATOM 34 C LIG 1 5.345 0.213 2.395 0.00 0.00 +0.005 A BRANCH 31 35 ATOM 35 C LIG 1 7.508 1.096 -1.177 0.00 0.00 +0.020 A ATOM 36 C LIG 1 8.881 1.162 -1.296 0.00 0.00 +0.116 A ATOM 37 N LIG 1 9.140 1.507 -2.592 0.00 0.00 -0.274 N ATOM 38 C LIG 1 10.434 1.710 -3.196 0.00 0.00 +0.172 C ATOM 39 N LIG 1 8.032 1.668 -3.335 0.00 0.00 -0.179 NA ATOM 40 C LIG 1 7.042 1.419 -2.474 0.00 0.00 +0.142 A ENDBRANCH 31 35 ENDBRANCH 28 29 ENDBRANCH 1 28 TORSDOF 4