REMARK Name = BDB043151 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.775 -1.405 1.571 0.00 0.00 +0.159 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.262 -1.103 0.471 0.00 0.00 +0.234 C ATOM 3 N LIG 1 -1.540 -1.544 0.749 0.00 0.00 -0.308 N ATOM 4 H LIG 1 -1.744 -1.825 1.699 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 0.003 -0.446 -0.537 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 C LIG 1 -2.680 -1.236 -0.130 0.00 0.00 +0.102 C BRANCH 6 7 ATOM 7 C LIG 1 -3.738 -2.341 0.092 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 -4.895 -2.424 -0.918 0.00 0.00 -0.009 C ATOM 9 C LIG 1 -5.883 -3.528 -0.513 0.00 0.00 +0.003 C ATOM 10 C LIG 1 -7.123 -3.540 -1.411 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -6.859 -3.022 -2.825 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -5.434 -3.316 -3.272 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -4.394 -2.666 -2.356 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -3.223 0.210 0.128 0.00 0.00 +0.135 C BRANCH 14 15 ATOM 15 O LIG 1 -2.183 1.066 0.629 0.00 0.00 -0.390 OA ATOM 16 H LIG 1 -1.431 0.981 0.006 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 -3.780 0.884 -1.135 0.00 0.00 +0.044 C BRANCH 17 18 ATOM 18 C LIG 1 -4.444 2.224 -0.804 0.00 0.00 +0.078 C BRANCH 18 19 ATOM 19 S LIG 1 -5.164 2.934 -2.325 0.00 0.00 -0.106 S BRANCH 19 20 ATOM 20 C LIG 1 -5.976 4.379 -1.663 0.00 0.00 +0.097 A ATOM 21 N LIG 1 -5.897 4.620 -0.336 0.00 0.00 -0.249 NA ATOM 22 C LIG 1 -6.534 5.715 0.134 0.00 0.00 +0.112 A ATOM 23 C LIG 1 -7.255 6.589 -0.660 0.00 0.00 +0.020 A ATOM 24 C LIG 1 -7.325 6.328 -2.022 0.00 0.00 +0.004 A ATOM 25 C LIG 1 -6.678 5.205 -2.534 0.00 0.00 +0.035 A ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 6 14 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 26 ATOM 26 N LIG 1 2.090 -1.439 0.951 0.00 0.00 -0.301 N ATOM 27 H LIG 1 2.400 -0.598 0.473 0.00 0.00 +0.150 HD ATOM 28 C LIG 1 2.611 -2.612 0.447 0.00 0.00 +0.255 C ATOM 29 O LIG 1 2.110 -3.713 0.658 0.00 0.00 -0.272 OA BRANCH 28 30 ATOM 30 C LIG 1 3.894 -2.435 -0.377 0.00 0.00 +0.267 C BRANCH 30 31 ATOM 31 C LIG 1 5.094 -3.057 0.354 0.00 0.00 +0.089 C BRANCH 31 32 ATOM 32 C LIG 1 5.412 -2.424 1.692 0.00 0.00 -0.043 A ATOM 33 C LIG 1 6.220 -1.281 1.768 0.00 0.00 +0.004 A ATOM 34 C LIG 1 6.500 -0.692 3.002 0.00 0.00 +0.000 A ATOM 35 C LIG 1 5.979 -1.241 4.172 0.00 0.00 +0.000 A ATOM 36 C LIG 1 5.176 -2.378 4.109 0.00 0.00 +0.000 A ATOM 37 C LIG 1 4.892 -2.967 2.876 0.00 0.00 +0.004 A ENDBRANCH 31 32 ENDBRANCH 30 31 BRANCH 30 38 ATOM 38 O LIG 1 4.105 -1.040 -0.669 0.00 0.00 -0.437 OA BRANCH 38 39 ATOM 39 C LIG 1 4.886 -0.773 -1.748 0.00 0.00 +0.404 C ATOM 40 N LIG 1 5.056 0.585 -1.942 0.00 0.00 -0.267 N ATOM 41 C LIG 1 5.840 1.058 -3.075 0.00 0.00 +0.112 C ATOM 42 C LIG 1 5.242 2.326 -3.675 0.00 0.00 +0.037 C ATOM 43 C LIG 1 5.054 3.443 -2.635 0.00 0.00 +0.054 C ATOM 44 C LIG 1 5.173 2.941 -1.191 0.00 0.00 +0.037 C ATOM 45 C LIG 1 4.500 1.584 -1.030 0.00 0.00 +0.112 C ATOM 46 O LIG 1 5.385 -1.637 -2.457 0.00 0.00 -0.226 OA BRANCH 43 47 ATOM 47 N LIG 1 5.998 4.545 -2.839 0.00 0.00 -0.327 NA ATOM 48 H LIG 1 6.957 4.206 -2.777 0.00 0.00 +0.118 HD ATOM 49 H LIG 1 5.890 4.923 -3.781 0.00 0.00 +0.118 HD ENDBRANCH 43 47 ENDBRANCH 38 39 ENDBRANCH 30 38 ENDBRANCH 28 30 ENDBRANCH 1 26 BRANCH 1 50 ATOM 50 C LIG 1 0.688 -0.317 2.648 0.00 0.00 +0.032 C BRANCH 50 51 ATOM 51 C LIG 1 1.651 -0.567 3.812 0.00 0.00 +0.002 C BRANCH 51 53 ATOM 52 C LIG 1 2.456 0.260 6.053 0.00 0.00 +0.004 C ATOM 53 C LIG 1 1.492 0.495 4.901 0.00 0.00 -0.003 C ENDBRANCH 51 53 ENDBRANCH 50 51 ENDBRANCH 1 50 TORSDOF 20