REMARK Name = BDB060190 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.742 0.049 -0.277 0.00 0.00 +0.057 A ATOM 2 C LIG 1 -0.534 -0.638 -0.333 0.00 0.00 -0.002 A ATOM 3 C LIG 1 -0.168 -1.858 -1.096 0.00 0.00 +0.058 C ATOM 4 C LIG 1 1.156 -2.221 -0.420 0.00 0.00 +0.111 C ATOM 5 N LIG 1 1.770 -0.988 0.170 0.00 0.00 -0.314 N ATOM 6 C LIG 1 0.596 -0.180 0.357 0.00 0.00 +0.036 A ATOM 7 C LIG 1 0.504 0.940 1.172 0.00 0.00 +0.023 A ATOM 8 C LIG 1 -0.710 1.621 1.264 0.00 0.00 +0.004 A ATOM 9 C LIG 1 -1.825 1.177 0.545 0.00 0.00 +0.025 A ENDROOT BRANCH 1 10 ATOM 10 N LIG 1 -2.955 -0.400 -0.907 0.00 0.00 -0.194 N BRANCH 10 11 ATOM 11 S LIG 1 -2.914 -0.575 -2.596 0.00 0.00 +0.075 S ATOM 12 O LIG 1 -2.074 0.440 -3.188 0.00 0.00 -0.150 OA ATOM 13 O LIG 1 -2.726 -1.983 -2.884 0.00 0.00 -0.150 OA BRANCH 11 17 ATOM 14 C LIG 1 -7.242 0.491 -3.586 0.00 0.00 +0.120 A ATOM 15 C LIG 1 -6.412 1.425 -2.960 0.00 0.00 +0.047 A ATOM 16 C LIG 1 -5.080 1.103 -2.682 0.00 0.00 +0.032 A ATOM 17 C LIG 1 -4.590 -0.162 -3.023 0.00 0.00 +0.109 A ATOM 18 C LIG 1 -5.405 -1.098 -3.661 0.00 0.00 +0.032 A ATOM 19 C LIG 1 -6.729 -0.762 -3.942 0.00 0.00 +0.047 A BRANCH 14 21 ATOM 20 C LIG 1 -9.170 1.873 -3.448 0.00 0.00 +0.277 C ATOM 21 O LIG 1 -8.555 0.677 -3.915 0.00 0.00 -0.495 OA ENDBRANCH 14 21 ENDBRANCH 11 17 ENDBRANCH 10 11 BRANCH 10 22 ATOM 22 C LIG 1 -3.736 -1.410 -0.146 0.00 0.00 +0.228 C BRANCH 22 23 ATOM 23 C LIG 1 -4.733 -0.698 0.755 0.00 0.00 +0.251 C ATOM 24 N LIG 1 -6.003 -0.475 0.195 0.00 0.00 -0.184 N ATOM 25 H LIG 1 -6.259 -0.808 -0.731 0.00 0.00 +0.177 HD ATOM 26 O LIG 1 -4.447 -0.326 1.886 0.00 0.00 -0.272 OA BRANCH 24 27 ATOM 27 S LIG 1 -7.146 0.544 0.843 0.00 0.00 +0.076 S ATOM 28 O LIG 1 -8.304 0.423 -0.020 0.00 0.00 -0.150 OA ATOM 29 O LIG 1 -6.537 1.836 1.072 0.00 0.00 -0.150 OA BRANCH 27 30 ATOM 30 C LIG 1 -7.560 -0.193 2.380 0.00 0.00 +0.127 A ATOM 31 C LIG 1 -8.482 -1.224 2.412 0.00 0.00 +0.139 A ATOM 32 N LIG 1 -8.865 -1.841 3.557 0.00 0.00 -0.261 NA ATOM 33 C LIG 1 -8.323 -1.380 4.709 0.00 0.00 +0.111 A ATOM 34 C LIG 1 -7.411 -0.337 4.769 0.00 0.00 +0.022 A ATOM 35 C LIG 1 -7.025 0.273 3.579 0.00 0.00 +0.032 A ENDBRANCH 27 30 ENDBRANCH 24 27 ENDBRANCH 22 23 ENDBRANCH 10 22 ENDBRANCH 1 10 BRANCH 5 36 ATOM 36 C LIG 1 2.794 -0.321 -0.732 0.00 0.00 +0.192 C BRANCH 36 37 ATOM 37 C LIG 1 3.375 0.962 -0.142 0.00 0.00 -0.015 A ATOM 38 C LIG 1 3.327 2.155 -0.883 0.00 0.00 +0.051 A ATOM 39 C LIG 1 3.879 3.340 -0.387 0.00 0.00 +0.120 A ATOM 40 C LIG 1 4.486 3.339 0.868 0.00 0.00 +0.045 A ATOM 41 C LIG 1 4.543 2.162 1.617 0.00 0.00 +0.004 A ATOM 42 C LIG 1 3.995 0.982 1.117 0.00 0.00 +0.006 A BRANCH 39 43 ATOM 43 O LIG 1 3.757 4.418 -1.220 0.00 0.00 -0.495 OA ATOM 44 C LIG 1 4.395 5.621 -0.813 0.00 0.00 +0.277 C ENDBRANCH 39 43 ENDBRANCH 36 37 BRANCH 36 45 ATOM 45 C LIG 1 3.986 -1.282 -1.034 0.00 0.00 +0.257 C ATOM 46 N LIG 1 4.217 -2.250 -0.039 0.00 0.00 -0.184 N ATOM 47 H LIG 1 3.637 -2.223 0.799 0.00 0.00 +0.177 HD ATOM 48 O LIG 1 4.694 -1.172 -2.028 0.00 0.00 -0.272 OA BRANCH 46 49 ATOM 49 S LIG 1 5.457 -3.337 -0.015 0.00 0.00 +0.078 S ATOM 50 O LIG 1 5.489 -4.017 -1.292 0.00 0.00 -0.150 OA ATOM 51 O LIG 1 5.314 -4.104 1.206 0.00 0.00 -0.150 OA BRANCH 49 52 ATOM 52 C LIG 1 6.900 -2.320 0.136 0.00 0.00 +0.150 A ATOM 53 C LIG 1 7.105 -1.548 1.285 0.00 0.00 +0.147 A ATOM 54 C LIG 1 8.263 -0.764 1.377 0.00 0.00 +0.051 A ATOM 55 C LIG 1 9.217 -0.766 0.346 0.00 0.00 -0.047 A ATOM 56 C LIG 1 10.466 0.057 0.481 0.00 0.00 +0.044 C ATOM 57 C LIG 1 9.001 -1.556 -0.787 0.00 0.00 +0.005 A ATOM 58 C LIG 1 7.844 -2.328 -0.898 0.00 0.00 +0.033 A BRANCH 53 59 ATOM 59 O LIG 1 6.130 -1.535 2.245 0.00 0.00 -0.493 OA ATOM 60 C LIG 1 6.596 -1.434 3.588 0.00 0.00 +0.277 C ENDBRANCH 53 59 ENDBRANCH 49 52 ENDBRANCH 46 49 ENDBRANCH 36 45 ENDBRANCH 5 36 TORSDOF 15