REMARK Name = BDB005004 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.018 -1.709 -3.045 0.00 0.00 -0.029 A ATOM 2 C LIG 1 -0.035 -1.364 -2.183 0.00 0.00 +0.028 A ATOM 3 C LIG 1 -1.125 -0.606 -2.632 0.00 0.00 +0.034 A ATOM 4 C LIG 1 -1.150 -0.186 -3.962 0.00 0.00 +0.023 A ATOM 5 C LIG 1 -0.106 -0.517 -4.829 0.00 0.00 +0.002 A ATOM 6 C LIG 1 0.975 -1.271 -4.374 0.00 0.00 +0.005 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 -2.128 -0.302 -1.688 0.00 0.00 -0.281 N ATOM 8 H LIG 1 -1.975 -0.673 -0.759 0.00 0.00 +0.155 HD ATOM 9 C LIG 1 -3.315 0.372 -1.911 0.00 0.00 +0.248 C ATOM 10 O LIG 1 -3.748 0.765 -2.987 0.00 0.00 -0.270 OA BRANCH 9 11 ATOM 11 C LIG 1 -4.149 0.590 -0.695 0.00 0.00 +0.041 A ATOM 12 C LIG 1 -3.574 0.854 0.554 0.00 0.00 +0.062 A ATOM 13 C LIG 1 -4.395 1.059 1.663 0.00 0.00 +0.163 A ATOM 14 O LIG 1 -3.763 1.327 2.851 0.00 0.00 -0.485 OA ATOM 15 C LIG 1 -4.676 1.867 3.815 0.00 0.00 +0.270 C ATOM 16 C LIG 1 -5.962 1.058 3.845 0.00 0.00 +0.270 C ATOM 17 O LIG 1 -6.646 1.147 2.591 0.00 0.00 -0.485 OA ATOM 18 C LIG 1 -5.786 0.986 1.536 0.00 0.00 +0.162 A ATOM 19 C LIG 1 -6.362 0.755 0.288 0.00 0.00 +0.050 A ATOM 20 C LIG 1 -5.545 0.561 -0.828 0.00 0.00 +0.017 A ENDBRANCH 9 11 ENDBRANCH 3 7 BRANCH 1 21 ATOM 21 C LIG 1 2.203 -2.498 -2.535 0.00 0.00 +0.138 C BRANCH 21 22 ATOM 22 N LIG 1 3.241 -1.599 -2.041 0.00 0.00 -0.324 N ATOM 23 H LIG 1 3.224 -0.721 -2.553 0.00 0.00 +0.148 HD BRANCH 22 27 ATOM 24 C LIG 1 5.160 0.717 1.761 0.00 0.00 +0.063 A ATOM 25 C LIG 1 4.213 -0.190 1.237 0.00 0.00 +0.088 A ATOM 26 C LIG 1 4.236 -0.428 -0.152 0.00 0.00 +0.041 A ATOM 27 C LIG 1 3.268 -1.323 -0.659 0.00 0.00 +0.130 A ATOM 28 N LIG 1 2.399 -1.958 0.142 0.00 0.00 -0.220 NA ATOM 29 C LIG 1 2.466 -1.679 1.442 0.00 0.00 +0.223 A ATOM 30 C LIG 1 5.206 0.212 -0.965 0.00 0.00 +0.013 A ATOM 31 C LIG 1 6.132 1.096 -0.429 0.00 0.00 +0.002 A ATOM 32 N LIG 1 3.313 -0.822 2.023 0.00 0.00 -0.235 NA ATOM 33 C LIG 1 6.105 1.352 0.931 0.00 0.00 +0.015 A BRANCH 24 37 ATOM 34 N LIG 1 4.345 0.510 4.073 0.00 0.00 -0.325 N ATOM 35 H LIG 1 3.660 -0.164 3.743 0.00 0.00 +0.145 HD ATOM 36 H LIG 1 4.414 0.719 5.058 0.00 0.00 +0.145 HD ATOM 37 C LIG 1 5.242 1.071 3.214 0.00 0.00 +0.244 C ATOM 38 O LIG 1 6.091 1.847 3.639 0.00 0.00 -0.270 OA ENDBRANCH 24 37 ENDBRANCH 22 27 ENDBRANCH 21 22 ENDBRANCH 1 21 TORSDOF 6