REMARK Name = BDB039299 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.329 -0.928 0.015 0.00 0.00 -0.326 N ATOM 2 C LIG 1 1.350 0.037 0.542 0.00 0.00 +0.123 C ATOM 3 C LIG 1 -0.094 -0.271 0.043 0.00 0.00 +0.071 C ATOM 4 C LIG 1 -0.198 0.010 -1.467 0.00 0.00 +0.026 C ATOM 5 N LIG 1 -0.542 -1.614 0.470 0.00 0.00 -0.293 NA ATOM 6 C LIG 1 0.541 -2.609 0.529 0.00 0.00 +0.104 C ATOM 7 C LIG 1 1.840 -2.291 -0.248 0.00 0.00 +0.120 C ENDROOT BRANCH 1 11 ATOM 8 C LIG 1 6.365 0.065 -0.301 0.00 0.00 +0.125 A ATOM 9 N LIG 1 5.572 0.850 0.472 0.00 0.00 -0.249 NA ATOM 10 C LIG 1 4.265 0.484 0.545 0.00 0.00 +0.134 A ATOM 11 C LIG 1 3.673 -0.615 -0.095 0.00 0.00 +0.048 A ATOM 12 C LIG 1 4.553 -1.379 -0.875 0.00 0.00 +0.027 A ATOM 13 C LIG 1 5.906 -1.048 -0.984 0.00 0.00 +0.035 A BRANCH 8 17 ATOM 14 C LIG 1 9.480 2.066 0.456 0.00 0.00 +0.128 C ATOM 15 N LIG 1 8.128 1.602 0.309 0.00 0.00 -0.313 N ATOM 16 H LIG 1 7.381 1.997 0.875 0.00 0.00 +0.149 HD ATOM 17 C LIG 1 7.810 0.456 -0.388 0.00 0.00 +0.262 C ATOM 18 O LIG 1 8.619 -0.212 -1.023 0.00 0.00 -0.269 OA ENDBRANCH 8 17 ENDBRANCH 1 11 BRANCH 5 19 ATOM 19 C LIG 1 -1.774 -2.128 -0.125 0.00 0.00 +0.120 C BRANCH 19 20 ATOM 20 C LIG 1 -3.001 -1.299 0.205 0.00 0.00 -0.031 A ATOM 21 C LIG 1 -3.868 -0.870 -0.813 0.00 0.00 +0.032 A ATOM 22 C LIG 1 -5.002 -0.121 -0.497 0.00 0.00 +0.076 A ATOM 23 N LIG 1 -5.862 0.295 -1.511 0.00 0.00 -0.279 N ATOM 24 H LIG 1 -5.722 0.011 -2.470 0.00 0.00 +0.155 HD ATOM 25 C LIG 1 -6.933 1.112 -1.265 0.00 0.00 +0.261 C ATOM 26 C LIG 1 -7.051 1.640 0.135 0.00 0.00 +0.186 C ATOM 27 C LIG 1 -8.310 2.362 0.565 0.00 0.00 +0.062 C ATOM 28 O LIG 1 -6.426 0.869 1.195 0.00 0.00 -0.475 OA ATOM 29 C LIG 1 -7.043 3.137 0.358 0.00 0.00 +0.062 C ATOM 30 O LIG 1 -7.709 1.443 -2.156 0.00 0.00 -0.271 OA ATOM 31 C LIG 1 -5.293 0.190 0.831 0.00 0.00 +0.143 A ATOM 32 C LIG 1 -4.457 -0.250 1.852 0.00 0.00 +0.048 A ATOM 33 C LIG 1 -3.314 -0.989 1.540 0.00 0.00 +0.008 A ENDBRANCH 19 20 ENDBRANCH 5 19 TORSDOF 4