REMARK Name = BDB021047 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.750 6.157 1.453 0.00 0.00 +0.129 C ATOM 2 N LIG 1 -3.336 4.854 0.990 0.00 0.00 -0.302 N ATOM 3 H LIG 1 -3.250 4.766 -0.011 0.00 0.00 +0.150 HD ATOM 4 C LIG 1 -3.845 3.733 1.599 0.00 0.00 +0.302 C ATOM 5 N LIG 1 -3.393 2.528 1.071 0.00 0.00 -0.278 N ATOM 6 C LIG 1 -2.080 2.436 0.424 0.00 0.00 +0.164 C ATOM 7 C LIG 1 -1.861 1.098 -0.185 0.00 0.00 +0.064 A ATOM 8 N LIG 1 -2.721 0.040 -0.007 0.00 0.00 -0.328 N ATOM 9 C LIG 1 -2.220 -1.050 -0.673 0.00 0.00 +0.114 A ATOM 10 N LIG 1 -1.067 -0.745 -1.236 0.00 0.00 -0.232 NA ATOM 11 C LIG 1 -3.942 0.138 0.764 0.00 0.00 +0.142 C ATOM 12 C LIG 1 -0.840 0.578 -0.955 0.00 0.00 +0.094 A ATOM 13 C LIG 1 -3.871 1.312 1.732 0.00 0.00 +0.131 C ATOM 14 O LIG 1 -4.639 3.799 2.534 0.00 0.00 -0.253 OA ENDROOT BRANCH 12 15 ATOM 15 C LIG 1 0.349 1.285 -1.392 0.00 0.00 +0.011 A ATOM 16 C LIG 1 1.649 0.872 -0.984 0.00 0.00 +0.010 A ATOM 17 C LIG 1 2.771 1.592 -1.433 0.00 0.00 +0.072 A ATOM 18 N LIG 1 4.027 1.274 -1.081 0.00 0.00 -0.246 NA ATOM 19 C LIG 1 4.248 0.216 -0.257 0.00 0.00 +0.086 A ATOM 20 C LIG 1 3.225 -0.585 0.224 0.00 0.00 +0.081 A ATOM 21 C LIG 1 2.583 2.682 -2.271 0.00 0.00 +0.028 A ATOM 22 C LIG 1 1.313 3.083 -2.687 0.00 0.00 +0.003 A ATOM 23 C LIG 1 1.916 -0.230 -0.141 0.00 0.00 +0.025 A ATOM 24 C LIG 1 0.197 2.383 -2.249 0.00 0.00 +0.011 A BRANCH 19 25 ATOM 25 C LIG 1 5.653 0.018 0.038 0.00 0.00 +0.038 A ATOM 26 C LIG 1 6.215 -0.137 1.288 0.00 0.00 +0.118 A ATOM 27 N LIG 1 7.562 -0.243 1.088 0.00 0.00 -0.274 N ATOM 28 C LIG 1 8.577 -0.436 2.095 0.00 0.00 +0.172 C ATOM 29 N LIG 1 7.924 -0.130 -0.202 0.00 0.00 -0.179 NA ATOM 30 C LIG 1 6.763 0.057 -0.836 0.00 0.00 +0.144 A ENDBRANCH 19 25 BRANCH 20 31 ATOM 31 C LIG 1 3.462 -1.786 1.085 0.00 0.00 +0.419 C ATOM 32 F LIG 1 3.771 -1.461 2.373 0.00 0.00 -0.166 F ATOM 33 F LIG 1 4.462 -2.597 0.644 0.00 0.00 -0.166 F ATOM 34 F LIG 1 2.367 -2.597 1.182 0.00 0.00 -0.166 F ENDBRANCH 20 31 ENDBRANCH 12 15 BRANCH 9 35 ATOM 35 C LIG 1 -2.884 -2.396 -0.724 0.00 0.00 +0.056 C ATOM 36 C LIG 1 -2.286 -3.325 0.352 0.00 0.00 +0.017 C ATOM 37 C LIG 1 -2.470 -4.817 0.052 0.00 0.00 +0.076 C ATOM 38 C LIG 1 -3.639 -5.066 -0.879 0.00 0.00 +0.249 C ATOM 39 F LIG 1 -4.774 -4.612 -0.280 0.00 0.00 -0.206 F ATOM 40 F LIG 1 -3.813 -6.395 -1.068 0.00 0.00 -0.206 F ATOM 41 C LIG 1 -3.477 -4.373 -2.224 0.00 0.00 +0.076 C ATOM 42 C LIG 1 -2.760 -3.022 -2.120 0.00 0.00 +0.017 C ENDBRANCH 9 35 TORSDOF 4