REMARK Name = BDB002650 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.314 1.327 0.671 0.00 0.00 +0.249 C ATOM 2 N LIG 1 0.568 1.608 -0.355 0.00 0.00 -0.281 N ATOM 3 H LIG 1 0.161 1.788 -1.266 0.00 0.00 +0.155 HD ATOM 4 O LIG 1 -0.055 0.997 1.820 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 12 ATOM 5 C LIG 1 -3.783 0.201 -0.011 0.00 0.00 +0.073 A ATOM 6 N LIG 1 -4.370 1.300 -0.542 0.00 0.00 -0.247 NA ATOM 7 C LIG 1 -3.679 2.449 -0.626 0.00 0.00 +0.072 A ATOM 8 C LIG 1 -2.338 2.567 -0.219 0.00 0.00 +0.013 A ATOM 9 C LIG 1 -1.699 3.831 -0.309 0.00 0.00 +0.011 A ATOM 10 C LIG 1 -2.370 4.940 -0.820 0.00 0.00 +0.001 A ATOM 11 C LIG 1 -3.685 4.807 -1.241 0.00 0.00 +0.002 A ATOM 12 C LIG 1 -1.737 1.387 0.271 0.00 0.00 +0.048 A ATOM 13 C LIG 1 -4.323 3.569 -1.136 0.00 0.00 +0.028 A ATOM 14 C LIG 1 -2.461 0.203 0.394 0.00 0.00 +0.042 A BRANCH 5 20 ATOM 15 C LIG 1 -7.063 -4.591 0.043 0.00 0.00 +0.044 C ATOM 16 C LIG 1 -6.204 -3.361 0.042 0.00 0.00 -0.050 A ATOM 17 C LIG 1 -5.685 -2.857 1.240 0.00 0.00 +0.007 A ATOM 18 C LIG 1 -4.910 -1.681 1.268 0.00 0.00 -0.041 A ATOM 19 C LIG 1 -4.404 -1.194 2.601 0.00 0.00 +0.044 C ATOM 20 C LIG 1 -4.626 -1.003 0.059 0.00 0.00 +0.003 A ATOM 21 C LIG 1 -5.185 -1.506 -1.131 0.00 0.00 +0.010 A ATOM 22 C LIG 1 -5.965 -2.665 -1.143 0.00 0.00 +0.004 A ENDBRANCH 5 20 ENDBRANCH 1 12 BRANCH 2 23 ATOM 23 C LIG 1 1.975 1.645 -0.288 0.00 0.00 +0.034 A ATOM 24 C LIG 1 2.705 1.439 0.886 0.00 0.00 +0.025 A ATOM 25 C LIG 1 4.103 1.502 0.875 0.00 0.00 +0.030 A ATOM 26 C LIG 1 4.776 1.758 -0.321 0.00 0.00 +0.109 A ATOM 27 C LIG 1 4.060 1.983 -1.498 0.00 0.00 +0.030 A ATOM 28 C LIG 1 2.663 1.922 -1.478 0.00 0.00 +0.025 A BRANCH 26 29 ATOM 29 S LIG 1 6.547 1.887 -0.335 0.00 0.00 +0.074 S ATOM 30 O LIG 1 7.026 2.075 1.016 0.00 0.00 -0.150 OA ATOM 31 O LIG 1 6.888 2.843 -1.372 0.00 0.00 -0.150 OA BRANCH 29 32 ATOM 32 N LIG 1 7.048 0.410 -0.923 0.00 0.00 -0.197 N ATOM 33 H LIG 1 7.531 0.460 -1.814 0.00 0.00 +0.175 HD BRANCH 32 34 ATOM 34 C LIG 1 6.917 -0.794 -0.257 0.00 0.00 +0.181 A ATOM 35 N LIG 1 6.268 -0.965 0.895 0.00 0.00 -0.062 NA ATOM 36 O LIG 1 6.369 -2.310 1.196 0.00 0.00 -0.358 OA ATOM 37 C LIG 1 7.073 -2.938 0.218 0.00 0.00 +0.136 A ATOM 38 C LIG 1 7.276 -4.387 0.385 0.00 0.00 +0.089 C ATOM 39 C LIG 1 7.440 -2.017 -0.731 0.00 0.00 +0.092 A ENDBRANCH 32 34 ENDBRANCH 29 32 ENDBRANCH 26 29 ENDBRANCH 2 23 TORSDOF 6