REMARK Name = BDB043584 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.498 0.083 -0.467 0.00 0.00 +0.159 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -2.782 -0.442 -0.915 0.00 0.00 -0.304 N ATOM 3 H LIG 1 -2.729 -1.184 -1.603 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -3.874 -0.410 -0.075 0.00 0.00 +0.217 C ATOM 5 O LIG 1 -3.849 0.175 1.007 0.00 0.00 -0.275 OA BRANCH 4 6 ATOM 6 C LIG 1 -5.159 -1.026 -0.618 0.00 0.00 +0.084 C BRANCH 6 7 ATOM 7 C LIG 1 -5.612 -0.174 -1.821 0.00 0.00 +0.048 C BRANCH 7 8 ATOM 8 C LIG 1 -7.098 -0.275 -2.116 0.00 0.00 -0.039 A ATOM 9 C LIG 1 -8.079 0.368 -1.307 0.00 0.00 -0.015 A ATOM 10 C LIG 1 -9.448 0.210 -1.643 0.00 0.00 -0.018 A ATOM 11 C LIG 1 -10.443 0.823 -0.860 0.00 0.00 +0.008 A ATOM 12 C LIG 1 -10.107 1.590 0.254 0.00 0.00 +0.001 A ATOM 13 C LIG 1 -8.773 1.762 0.595 0.00 0.00 +0.001 A ATOM 14 C LIG 1 -9.811 -0.558 -2.759 0.00 0.00 +0.008 A ATOM 15 C LIG 1 -8.845 -1.176 -3.548 0.00 0.00 +0.001 A ATOM 16 C LIG 1 -7.774 1.164 -0.177 0.00 0.00 +0.009 A ATOM 17 C LIG 1 -7.498 -1.034 -3.231 0.00 0.00 +0.004 A ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 18 ATOM 18 C LIG 1 -5.023 -2.515 -0.980 0.00 0.00 +0.048 C BRANCH 18 19 ATOM 19 C LIG 1 -4.949 -3.422 0.236 0.00 0.00 -0.039 A ATOM 20 C LIG 1 -6.110 -3.829 0.957 0.00 0.00 -0.015 A ATOM 21 C LIG 1 -5.953 -4.695 2.070 0.00 0.00 -0.018 A ATOM 22 C LIG 1 -7.080 -5.123 2.794 0.00 0.00 +0.008 A ATOM 23 C LIG 1 -8.362 -4.707 2.444 0.00 0.00 +0.001 A ATOM 24 C LIG 1 -8.535 -3.854 1.362 0.00 0.00 +0.001 A ATOM 25 C LIG 1 -4.672 -5.123 2.449 0.00 0.00 +0.008 A ATOM 26 C LIG 1 -3.543 -4.712 1.745 0.00 0.00 +0.001 A ATOM 27 C LIG 1 -7.425 -3.423 0.628 0.00 0.00 +0.009 A ATOM 28 C LIG 1 -3.682 -3.870 0.647 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 -0.661 -1.085 0.086 0.00 0.00 +0.234 C ATOM 30 N LIG 1 0.157 -0.758 1.147 0.00 0.00 -0.308 N ATOM 31 H LIG 1 0.183 0.205 1.465 0.00 0.00 +0.149 HD ATOM 32 O LIG 1 -0.653 -2.200 -0.441 0.00 0.00 -0.274 OA BRANCH 30 33 ATOM 33 C LIG 1 1.191 -1.677 1.638 0.00 0.00 +0.102 C BRANCH 33 34 ATOM 34 C LIG 1 1.488 -1.407 3.130 0.00 0.00 +0.028 C BRANCH 34 35 ATOM 35 C LIG 1 1.562 -2.659 4.030 0.00 0.00 -0.015 C ATOM 36 C LIG 1 2.610 -3.668 3.566 0.00 0.00 +0.007 C ATOM 37 C LIG 1 0.196 -3.328 4.193 0.00 0.00 +0.007 C ENDBRANCH 34 35 ENDBRANCH 33 34 BRANCH 33 38 ATOM 38 C LIG 1 2.462 -1.594 0.735 0.00 0.00 +0.143 C BRANCH 38 39 ATOM 39 O LIG 1 2.162 -2.011 -0.611 0.00 0.00 -0.389 OA ATOM 40 H LIG 1 1.324 -2.519 -0.598 0.00 0.00 +0.210 HD ENDBRANCH 38 39 BRANCH 38 41 ATOM 41 C LIG 1 3.043 -0.181 0.642 0.00 0.00 +0.129 C BRANCH 41 42 ATOM 42 C LIG 1 4.540 -0.228 0.824 0.00 0.00 +0.216 C ATOM 43 N LIG 1 5.259 0.060 -0.304 0.00 0.00 -0.304 N ATOM 44 H LIG 1 4.783 0.344 -1.156 0.00 0.00 +0.149 HD ATOM 45 O LIG 1 5.051 -0.501 1.906 0.00 0.00 -0.276 OA BRANCH 43 46 ATOM 46 C LIG 1 6.708 0.196 -0.303 0.00 0.00 +0.159 C BRANCH 46 47 ATOM 47 C LIG 1 7.109 1.111 -1.479 0.00 0.00 +0.234 C ATOM 48 N LIG 1 8.446 1.443 -1.529 0.00 0.00 -0.310 N ATOM 49 H LIG 1 9.019 1.263 -0.717 0.00 0.00 +0.149 HD ATOM 50 O LIG 1 6.281 1.520 -2.294 0.00 0.00 -0.274 OA BRANCH 48 51 ATOM 51 C LIG 1 8.948 2.409 -2.481 0.00 0.00 +0.139 C BRANCH 51 52 ATOM 52 C LIG 1 9.159 3.746 -1.817 0.00 0.00 -0.030 A ATOM 53 C LIG 1 8.072 4.608 -1.606 0.00 0.00 +0.005 A ATOM 54 C LIG 1 8.256 5.835 -0.968 0.00 0.00 +0.000 A ATOM 55 C LIG 1 9.524 6.212 -0.532 0.00 0.00 +0.000 A ATOM 56 C LIG 1 10.611 5.360 -0.728 0.00 0.00 +0.000 A ATOM 57 C LIG 1 10.430 4.130 -1.364 0.00 0.00 +0.005 A ENDBRANCH 51 52 ENDBRANCH 48 51 ENDBRANCH 46 47 BRANCH 46 58 ATOM 58 C LIG 1 7.440 -1.157 -0.274 0.00 0.00 +0.034 C BRANCH 58 59 ATOM 59 C LIG 1 6.973 -2.229 -1.285 0.00 0.00 -0.015 C ATOM 60 C LIG 1 7.200 -1.827 -2.741 0.00 0.00 +0.007 C ATOM 61 C LIG 1 7.712 -3.542 -1.001 0.00 0.00 +0.007 C ENDBRANCH 58 59 ENDBRANCH 46 58 ENDBRANCH 43 46 ENDBRANCH 41 42 ENDBRANCH 38 41 ENDBRANCH 33 38 ENDBRANCH 30 33 ENDBRANCH 1 29 BRANCH 1 62 ATOM 62 C LIG 1 -0.723 0.719 -1.630 0.00 0.00 +0.032 C BRANCH 62 63 ATOM 63 C LIG 1 -1.423 1.911 -2.292 0.00 0.00 +0.004 C BRANCH 63 64 ATOM 64 C LIG 1 -1.743 3.088 -1.368 0.00 0.00 +0.019 C BRANCH 64 65 ATOM 65 C LIG 1 -0.511 3.654 -0.668 0.00 0.00 +0.103 C BRANCH 65 66 ATOM 66 N LIG 1 -0.837 4.852 0.095 0.00 0.00 -0.327 N ATOM 67 H LIG 1 -1.760 4.865 0.510 0.00 0.00 +0.148 HD BRANCH 66 68 ATOM 68 C LIG 1 0.086 5.633 0.766 0.00 0.00 +0.130 C ATOM 69 S LIG 1 1.736 5.375 0.779 0.00 0.00 -0.019 S BRANCH 68 71 ATOM 70 C LIG 1 0.092 7.711 2.177 0.00 0.00 +0.127 C ATOM 71 N LIG 1 -0.565 6.657 1.426 0.00 0.00 -0.330 N ATOM 72 H LIG 1 -1.458 6.906 1.027 0.00 0.00 +0.147 HD ENDBRANCH 68 71 ENDBRANCH 66 68 ENDBRANCH 65 66 ENDBRANCH 64 65 ENDBRANCH 63 64 ENDBRANCH 62 63 ENDBRANCH 1 62 TORSDOF 27