REMARK Name = BDB042111 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.979 -1.643 -0.340 0.00 0.00 -0.298 NA ATOM 2 C LIG 1 -0.216 -2.375 -0.782 0.00 0.00 +0.085 C ATOM 3 C LIG 1 -1.488 -1.958 -0.043 0.00 0.00 +0.022 C ATOM 4 C LIG 1 -1.826 -0.457 -0.263 0.00 0.00 -0.025 C ATOM 5 C LIG 1 -2.734 -0.271 -1.507 0.00 0.00 +0.022 C ATOM 6 C LIG 1 -4.220 -0.308 -1.141 0.00 0.00 +0.086 C ATOM 7 N LIG 1 -4.608 0.830 -0.284 0.00 0.00 -0.292 NA ATOM 8 C LIG 1 -3.537 1.203 0.663 0.00 0.00 +0.086 C ATOM 9 C LIG 1 -2.576 0.059 0.994 0.00 0.00 +0.022 C ATOM 10 C LIG 1 -0.512 0.339 -0.491 0.00 0.00 +0.022 C ATOM 11 C LIG 1 0.680 -0.313 0.212 0.00 0.00 +0.085 C ENDROOT BRANCH 1 12 ATOM 12 C LIG 1 1.817 -2.452 0.558 0.00 0.00 +0.122 C BRANCH 12 19 ATOM 13 N LIG 1 7.611 -0.736 -0.062 0.00 0.00 -0.282 N ATOM 14 C LIG 1 7.073 -0.268 1.128 0.00 0.00 +0.248 C ATOM 15 O LIG 1 7.598 0.425 1.977 0.00 0.00 -0.270 OA ATOM 16 C LIG 1 5.691 -0.755 1.189 0.00 0.00 +0.044 A ATOM 17 C LIG 1 4.754 -0.612 2.196 0.00 0.00 +0.014 A ATOM 18 C LIG 1 3.493 -1.177 1.986 0.00 0.00 +0.008 A ATOM 19 C LIG 1 3.194 -1.867 0.786 0.00 0.00 +0.002 A ATOM 20 C LIG 1 4.181 -1.983 -0.204 0.00 0.00 +0.133 A ATOM 21 F LIG 1 3.934 -2.642 -1.344 0.00 0.00 -0.205 F ATOM 22 C LIG 1 5.422 -1.425 0.002 0.00 0.00 +0.017 A ATOM 23 C LIG 1 6.605 -1.387 -0.895 0.00 0.00 +0.147 C BRANCH 13 30 ATOM 24 O LIG 1 12.186 2.147 -1.119 0.00 0.00 -0.275 OA ATOM 25 C LIG 1 11.206 1.438 -0.903 0.00 0.00 +0.219 C ATOM 26 N LIG 1 9.944 1.857 -1.240 0.00 0.00 -0.255 N ATOM 27 H LIG 1 9.873 2.784 -1.635 0.00 0.00 +0.158 HD ATOM 28 C LIG 1 8.770 1.141 -1.178 0.00 0.00 +0.240 C ATOM 29 O LIG 1 7.732 1.610 -1.644 0.00 0.00 -0.273 OA ATOM 30 C LIG 1 8.881 -0.287 -0.622 0.00 0.00 +0.163 C ATOM 31 C LIG 1 10.053 -0.393 0.354 0.00 0.00 +0.041 C ATOM 32 C LIG 1 11.332 0.040 -0.346 0.00 0.00 +0.098 C ENDBRANCH 13 30 ENDBRANCH 12 19 ENDBRANCH 1 12 BRANCH 7 33 ATOM 33 C LIG 1 -5.920 0.602 0.395 0.00 0.00 +0.117 C BRANCH 33 34 ATOM 34 C LIG 1 -7.026 0.098 -0.545 0.00 0.00 -0.026 A ATOM 35 C LIG 1 -7.723 -1.083 -0.239 0.00 0.00 +0.005 A ATOM 36 C LIG 1 -8.740 -1.548 -1.076 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -9.075 -0.839 -2.228 0.00 0.00 +0.000 A ATOM 38 C LIG 1 -8.397 0.336 -2.544 0.00 0.00 +0.000 A ATOM 39 C LIG 1 -7.381 0.802 -1.708 0.00 0.00 +0.005 A ENDBRANCH 33 34 BRANCH 33 40 ATOM 40 C LIG 1 -6.435 1.830 1.164 0.00 0.00 -0.026 A ATOM 41 C LIG 1 -6.289 3.135 0.664 0.00 0.00 +0.005 A ATOM 42 C LIG 1 -6.780 4.232 1.374 0.00 0.00 +0.000 A ATOM 43 C LIG 1 -7.431 4.041 2.590 0.00 0.00 +0.000 A ATOM 44 C LIG 1 -7.594 2.753 3.097 0.00 0.00 +0.000 A ATOM 45 C LIG 1 -7.103 1.655 2.389 0.00 0.00 +0.005 A ENDBRANCH 33 40 ENDBRANCH 7 33 TORSDOF 6