REMARK Name = BDB021394 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.246 -2.398 -0.394 0.00 0.00 +0.037 C ATOM 2 C LIG 1 1.146 -1.282 -0.895 0.00 0.00 -0.030 A ATOM 3 C LIG 1 0.570 -0.212 -1.613 0.00 0.00 +0.040 A ATOM 4 C LIG 1 1.364 0.850 -2.075 0.00 0.00 +0.014 A ATOM 5 C LIG 1 2.734 0.869 -1.817 0.00 0.00 +0.014 A ATOM 6 C LIG 1 3.305 -0.158 -1.066 0.00 0.00 +0.037 A ATOM 7 C LIG 1 -0.899 -0.162 -1.879 0.00 0.00 +0.247 C ATOM 8 O LIG 1 -1.401 0.873 -2.303 0.00 0.00 -0.270 OA ATOM 9 N LIG 1 -1.631 -1.313 -1.602 0.00 0.00 -0.294 N ATOM 10 C LIG 1 2.522 -1.231 -0.614 0.00 0.00 +0.017 A ATOM 11 C LIG 1 -0.934 -2.572 -1.363 0.00 0.00 +0.116 C ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 4.762 -0.123 -0.800 0.00 0.00 +0.247 C ATOM 13 N LIG 1 5.193 -0.355 0.495 0.00 0.00 -0.287 N ATOM 14 C LIG 1 6.606 -0.234 0.830 0.00 0.00 +0.102 C ATOM 15 C LIG 1 6.937 1.272 0.983 0.00 0.00 +0.182 C ATOM 16 O LIG 1 6.150 1.880 2.033 0.00 0.00 -0.376 OA ATOM 17 C LIG 1 4.744 1.585 1.893 0.00 0.00 +0.182 C ATOM 18 C LIG 1 6.657 -0.939 2.192 0.00 0.00 +0.027 C ATOM 19 C LIG 1 5.248 -0.734 2.783 0.00 0.00 +0.027 C ATOM 20 C LIG 1 4.496 0.065 1.710 0.00 0.00 +0.102 C ATOM 21 O LIG 1 5.526 0.099 -1.734 0.00 0.00 -0.270 OA ENDBRANCH 6 12 BRANCH 1 23 ATOM 22 C LIG 1 1.507 -4.476 -1.302 0.00 0.00 +0.004 C ATOM 23 C LIG 1 0.914 -3.758 -0.095 0.00 0.00 +0.006 C ENDBRANCH 1 23 BRANCH 9 24 ATOM 24 C LIG 1 -3.050 -1.379 -1.997 0.00 0.00 +0.141 C BRANCH 24 25 ATOM 25 C LIG 1 -4.017 -1.078 -0.829 0.00 0.00 +0.149 C BRANCH 25 26 ATOM 26 C LIG 1 -4.281 0.434 -0.611 0.00 0.00 +0.088 C ATOM 27 N LIG 1 -5.006 1.015 -1.763 0.00 0.00 -0.307 NA ATOM 28 H LIG 1 -5.976 0.699 -1.738 0.00 0.00 +0.123 HD ATOM 29 C LIG 1 -5.017 2.478 -1.634 0.00 0.00 +0.117 C ATOM 30 C LIG 1 -5.580 2.947 -0.312 0.00 0.00 -0.030 A ATOM 31 C LIG 1 -5.583 2.098 0.810 0.00 0.00 -0.041 A ATOM 32 C LIG 1 -6.092 2.559 2.031 0.00 0.00 +0.004 A ATOM 33 C LIG 1 -6.572 3.864 2.145 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -6.551 4.714 1.042 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -6.055 4.260 -0.181 0.00 0.00 +0.005 A ATOM 36 C LIG 1 -5.087 0.675 0.688 0.00 0.00 +0.056 C ENDBRANCH 25 26 BRANCH 25 37 ATOM 37 O LIG 1 -3.513 -1.684 0.372 0.00 0.00 -0.389 OA ATOM 38 H LIG 1 -2.605 -1.339 0.462 0.00 0.00 +0.210 HD ENDBRANCH 25 37 ENDBRANCH 24 25 ENDBRANCH 9 24 TORSDOF 6