REMARK Name = BDB043628 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.450 2.233 -0.936 0.00 0.00 +0.159 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -2.545 1.348 -1.318 0.00 0.00 -0.304 N ATOM 3 H LIG 1 -2.725 1.262 -2.309 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -2.850 0.272 -0.516 0.00 0.00 +0.217 C ATOM 5 O LIG 1 -2.302 0.122 0.576 0.00 0.00 -0.275 OA BRANCH 4 6 ATOM 6 C LIG 1 -3.943 -0.673 -1.012 0.00 0.00 +0.084 C BRANCH 6 7 ATOM 7 C LIG 1 -3.707 -1.212 -2.438 0.00 0.00 +0.048 C BRANCH 7 8 ATOM 8 C LIG 1 -2.385 -1.920 -2.659 0.00 0.00 -0.039 A ATOM 9 C LIG 1 -2.117 -3.233 -2.175 0.00 0.00 -0.015 A ATOM 10 C LIG 1 -0.842 -3.805 -2.427 0.00 0.00 -0.018 A ATOM 11 C LIG 1 -0.538 -5.092 -1.955 0.00 0.00 +0.008 A ATOM 12 C LIG 1 -1.474 -5.835 -1.242 0.00 0.00 +0.001 A ATOM 13 C LIG 1 -2.731 -5.301 -0.996 0.00 0.00 +0.001 A ATOM 14 C LIG 1 0.122 -3.084 -3.146 0.00 0.00 +0.008 A ATOM 15 C LIG 1 -0.151 -1.808 -3.622 0.00 0.00 +0.001 A ATOM 16 C LIG 1 -3.049 -4.020 -1.458 0.00 0.00 +0.009 A ATOM 17 C LIG 1 -1.394 -1.236 -3.387 0.00 0.00 +0.004 A ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 18 ATOM 18 C LIG 1 -5.313 0.034 -0.955 0.00 0.00 +0.048 C BRANCH 18 19 ATOM 19 C LIG 1 -5.835 0.222 0.458 0.00 0.00 -0.039 A ATOM 20 C LIG 1 -6.443 -0.836 1.195 0.00 0.00 -0.015 A ATOM 21 C LIG 1 -6.876 -0.581 2.521 0.00 0.00 -0.018 A ATOM 22 C LIG 1 -7.471 -1.605 3.276 0.00 0.00 +0.008 A ATOM 23 C LIG 1 -7.650 -2.881 2.745 0.00 0.00 +0.001 A ATOM 24 C LIG 1 -7.237 -3.148 1.448 0.00 0.00 +0.001 A ATOM 25 C LIG 1 -6.708 0.695 3.078 0.00 0.00 +0.008 A ATOM 26 C LIG 1 -6.119 1.723 2.350 0.00 0.00 +0.001 A ATOM 27 C LIG 1 -6.644 -2.139 0.684 0.00 0.00 +0.009 A ATOM 28 C LIG 1 -5.686 1.488 1.050 0.00 0.00 +0.004 A ENDBRANCH 18 19 ENDBRANCH 6 18 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 29 ATOM 29 C LIG 1 -0.122 1.556 -1.340 0.00 0.00 +0.234 C ATOM 30 N LIG 1 0.520 0.903 -0.298 0.00 0.00 -0.308 N ATOM 31 H LIG 1 -0.130 0.538 0.399 0.00 0.00 +0.149 HD ATOM 32 O LIG 1 0.287 1.557 -2.500 0.00 0.00 -0.274 OA BRANCH 30 33 ATOM 33 C LIG 1 1.755 0.119 -0.526 0.00 0.00 +0.102 C BRANCH 33 34 ATOM 34 C LIG 1 2.892 1.083 -1.025 0.00 0.00 +0.143 C BRANCH 34 35 ATOM 35 O LIG 1 3.620 1.655 0.069 0.00 0.00 -0.389 OA ATOM 36 H LIG 1 2.994 2.242 0.535 0.00 0.00 +0.210 HD ENDBRANCH 34 35 BRANCH 34 37 ATOM 37 C LIG 1 3.842 0.492 -2.067 0.00 0.00 +0.129 C BRANCH 37 38 ATOM 38 C LIG 1 4.425 -0.864 -1.735 0.00 0.00 +0.218 C ATOM 39 N LIG 1 5.606 -0.941 -1.016 0.00 0.00 -0.297 N ATOM 40 C LIG 1 6.084 -2.265 -0.604 0.00 0.00 +0.139 C ATOM 41 C LIG 1 7.621 -2.319 -0.551 0.00 0.00 +0.137 C ATOM 42 O LIG 1 8.124 -1.267 0.296 0.00 0.00 -0.373 OA ATOM 43 C LIG 1 7.744 0.019 -0.217 0.00 0.00 +0.179 C ATOM 44 C LIG 1 6.221 0.171 -0.284 0.00 0.00 +0.136 C ATOM 45 O LIG 1 3.849 -1.875 -2.145 0.00 0.00 -0.276 OA BRANCH 41 46 ATOM 46 C LIG 1 8.092 -3.677 -0.009 0.00 0.00 +0.048 C BRANCH 46 47 ATOM 47 C LIG 1 9.610 -3.869 -0.083 0.00 0.00 +0.080 C BRANCH 47 48 ATOM 48 N LIG 1 10.340 -3.015 0.848 0.00 0.00 -0.330 NA ATOM 49 H LIG 1 9.979 -2.059 0.749 0.00 0.00 +0.118 HD ATOM 50 H LIG 1 10.090 -3.277 1.803 0.00 0.00 +0.118 HD ENDBRANCH 47 48 ENDBRANCH 46 47 ENDBRANCH 41 46 ENDBRANCH 37 38 ENDBRANCH 34 37 ENDBRANCH 33 34 BRANCH 33 51 ATOM 51 C LIG 1 2.167 -0.599 0.788 0.00 0.00 +0.028 C BRANCH 51 52 ATOM 52 C LIG 1 1.525 -1.968 1.109 0.00 0.00 -0.015 C ATOM 53 C LIG 1 2.062 -3.083 0.214 0.00 0.00 +0.007 C ATOM 54 C LIG 1 0.003 -1.969 1.099 0.00 0.00 +0.007 C ENDBRANCH 51 52 ENDBRANCH 33 51 ENDBRANCH 30 33 ENDBRANCH 1 29 BRANCH 1 55 ATOM 55 C LIG 1 -1.571 3.593 -1.639 0.00 0.00 +0.032 C BRANCH 55 56 ATOM 56 C LIG 1 -2.824 4.397 -1.271 0.00 0.00 +0.004 C BRANCH 56 57 ATOM 57 C LIG 1 -3.005 4.714 0.216 0.00 0.00 +0.019 C BRANCH 57 58 ATOM 58 C LIG 1 -1.847 5.513 0.819 0.00 0.00 +0.103 C BRANCH 58 59 ATOM 59 N LIG 1 -2.168 5.886 2.184 0.00 0.00 -0.323 N ATOM 60 H LIG 1 -2.967 5.402 2.580 0.00 0.00 +0.148 HD BRANCH 59 61 ATOM 61 C LIG 1 -1.355 6.557 3.070 0.00 0.00 +0.165 C ATOM 62 N LIG 1 -1.562 6.741 4.332 0.00 0.00 -0.151 NA BRANCH 62 63 ATOM 63 C LIG 1 -2.672 6.232 4.867 0.00 0.00 +0.207 C ATOM 64 N LIG 1 -3.643 5.754 5.285 0.00 0.00 -0.169 NA ENDBRANCH 62 63 BRANCH 61 66 ATOM 65 C LIG 1 0.602 8.412 3.698 0.00 0.00 +0.093 C ATOM 66 S LIG 1 0.149 7.228 2.415 0.00 0.00 -0.093 S ENDBRANCH 61 66 ENDBRANCH 59 61 ENDBRANCH 58 59 ENDBRANCH 57 58 ENDBRANCH 56 57 ENDBRANCH 55 56 ENDBRANCH 1 55 TORSDOF 25