REMARK Name = BDB021003 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.392 1.040 0.414 0.00 0.00 -0.283 N ATOM 2 C LIG 1 0.994 0.840 0.136 0.00 0.00 +0.039 A ATOM 3 C LIG 1 1.926 1.892 0.200 0.00 0.00 -0.025 A ATOM 4 C LIG 1 3.283 1.657 -0.087 0.00 0.00 +0.014 A ATOM 5 C LIG 1 3.741 0.390 -0.473 0.00 0.00 -0.003 A ATOM 6 C LIG 1 2.824 -0.663 -0.596 0.00 0.00 +0.064 A ATOM 7 C LIG 1 1.517 3.280 0.618 0.00 0.00 +0.038 C ATOM 8 C LIG 1 0.014 3.466 0.517 0.00 0.00 +0.024 C ATOM 9 C LIG 1 1.469 -0.417 -0.288 0.00 0.00 +0.036 A ATOM 10 C LIG 1 -0.673 2.276 1.165 0.00 0.00 +0.113 C ENDROOT BRANCH 1 22 ATOM 11 C LIG 1 -5.282 3.221 -0.223 0.00 0.00 +0.129 C ATOM 12 N LIG 1 -5.506 2.558 -1.490 0.00 0.00 -0.302 N ATOM 13 H LIG 1 -6.181 3.012 -2.094 0.00 0.00 +0.150 HD ATOM 14 C LIG 1 -5.589 1.207 -1.644 0.00 0.00 +0.302 C ATOM 15 N LIG 1 -4.706 0.420 -0.933 0.00 0.00 -0.278 N ATOM 16 C LIG 1 -3.288 0.798 -0.901 0.00 0.00 +0.166 C ATOM 17 C LIG 1 -2.549 -0.047 0.064 0.00 0.00 +0.078 A ATOM 18 N LIG 1 -3.049 -1.228 0.552 0.00 0.00 -0.327 N ATOM 19 C LIG 1 -2.106 -1.792 1.361 0.00 0.00 +0.115 A ATOM 20 N LIG 1 -1.028 -1.040 1.419 0.00 0.00 -0.217 NA ATOM 21 C LIG 1 -4.376 -1.721 0.259 0.00 0.00 +0.142 C ATOM 22 C LIG 1 -1.290 0.039 0.616 0.00 0.00 +0.149 A ATOM 23 C LIG 1 -4.951 -1.025 -0.971 0.00 0.00 +0.131 C ATOM 24 O LIG 1 -6.452 0.753 -2.393 0.00 0.00 -0.253 OA BRANCH 19 25 ATOM 25 C LIG 1 -2.250 -3.133 2.132 0.00 0.00 +0.055 C ATOM 26 C LIG 1 -1.030 -3.997 2.320 0.00 0.00 +0.012 C ATOM 27 C LIG 1 -2.112 -4.428 1.375 0.00 0.00 +0.012 C ENDBRANCH 19 25 ENDBRANCH 1 22 BRANCH 5 28 ATOM 28 C LIG 1 5.156 0.236 -0.739 0.00 0.00 +0.020 A ATOM 29 C LIG 1 6.004 -0.591 -0.036 0.00 0.00 +0.116 A ATOM 30 N LIG 1 7.243 -0.414 -0.582 0.00 0.00 -0.274 N ATOM 31 C LIG 1 8.463 -1.082 -0.200 0.00 0.00 +0.172 C ATOM 32 N LIG 1 7.270 0.505 -1.565 0.00 0.00 -0.179 NA ATOM 33 C LIG 1 5.997 0.898 -1.661 0.00 0.00 +0.142 A ENDBRANCH 5 28 BRANCH 6 34 ATOM 34 C LIG 1 3.229 -2.047 -1.040 0.00 0.00 +0.418 C ATOM 35 F LIG 1 2.167 -2.847 -1.356 0.00 0.00 -0.166 F ATOM 36 F LIG 1 4.013 -2.055 -2.155 0.00 0.00 -0.166 F ATOM 37 F LIG 1 3.918 -2.733 -0.085 0.00 0.00 -0.166 F ENDBRANCH 6 34 TORSDOF 4