REMARK Name = BDB019389 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 S LIG 1 0.386 -1.383 -2.648 0.00 0.00 -0.091 S ENDROOT BRANCH 1 2 ATOM 2 S LIG 1 -0.024 0.628 -2.565 0.00 0.00 -0.091 S BRANCH 2 3 ATOM 3 C LIG 1 -1.723 0.700 -1.877 0.00 0.00 +0.112 C BRANCH 3 4 ATOM 4 C LIG 1 -1.747 1.356 -0.484 0.00 0.00 +0.170 C BRANCH 4 5 ATOM 5 C LIG 1 -3.171 1.863 -0.136 0.00 0.00 +0.237 C ATOM 6 N LIG 1 -3.646 2.977 -0.800 0.00 0.00 -0.286 N ATOM 7 C LIG 1 -4.984 3.512 -0.509 0.00 0.00 +0.164 C ATOM 8 C LIG 1 -4.919 4.972 -0.948 0.00 0.00 +0.065 C ATOM 9 C LIG 1 -3.894 4.956 -2.074 0.00 0.00 +0.134 C ATOM 10 C LIG 1 -2.868 3.939 -1.569 0.00 0.00 +0.140 C ATOM 11 O LIG 1 -3.889 1.293 0.690 0.00 0.00 -0.274 OA BRANCH 7 12 ATOM 12 C LIG 1 -6.067 2.714 -1.266 0.00 0.00 +0.234 C ATOM 13 N LIG 1 -6.247 1.440 -0.773 0.00 0.00 -0.310 N ATOM 14 H LIG 1 -5.641 1.129 -0.016 0.00 0.00 +0.149 HD ATOM 15 O LIG 1 -6.713 3.180 -2.201 0.00 0.00 -0.274 OA BRANCH 13 16 ATOM 16 C LIG 1 -7.303 0.568 -1.213 0.00 0.00 +0.139 C BRANCH 16 17 ATOM 17 C LIG 1 -8.559 0.792 -0.409 0.00 0.00 -0.030 A ATOM 18 C LIG 1 -9.665 1.430 -0.983 0.00 0.00 +0.006 A ATOM 19 C LIG 1 -10.832 1.638 -0.239 0.00 0.00 +0.009 A ATOM 20 C LIG 1 -10.911 1.228 1.098 0.00 0.00 -0.010 A ATOM 21 C LIG 1 -9.793 0.611 1.675 0.00 0.00 +0.009 A ATOM 22 C LIG 1 -8.630 0.393 0.929 0.00 0.00 +0.006 A BRANCH 20 23 ATOM 23 C LIG 1 -12.140 1.456 1.870 0.00 0.00 +0.042 A ATOM 24 C LIG 1 -12.907 2.608 2.033 0.00 0.00 +0.053 A ATOM 25 C LIG 1 -12.633 3.960 1.473 0.00 0.00 +0.067 C ATOM 26 N LIG 1 -14.049 2.454 2.808 0.00 0.00 -0.252 NA ATOM 27 C LIG 1 -14.132 1.213 3.226 0.00 0.00 +0.156 A ATOM 28 S LIG 1 -12.877 0.159 2.735 0.00 0.00 -0.075 S ENDBRANCH 20 23 ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 7 12 BRANCH 9 29 ATOM 29 O LIG 1 -3.322 6.237 -2.256 0.00 0.00 -0.390 OA ATOM 30 H LIG 1 -4.033 6.828 -2.559 0.00 0.00 +0.210 HD ENDBRANCH 9 29 ENDBRANCH 4 5 BRANCH 4 31 ATOM 31 N LIG 1 -1.229 0.530 0.615 0.00 0.00 -0.303 N ATOM 32 H LIG 1 -0.754 1.022 1.365 0.00 0.00 +0.149 HD ATOM 33 C LIG 1 -1.686 -0.743 0.881 0.00 0.00 +0.214 C ATOM 34 O LIG 1 -2.413 -1.379 0.130 0.00 0.00 -0.276 OA BRANCH 33 35 ATOM 35 C LIG 1 -1.168 -1.290 2.201 0.00 0.00 +0.096 C BRANCH 35 36 ATOM 36 C LIG 1 -1.690 -2.703 2.462 0.00 0.00 +0.012 C BRANCH 36 37 ATOM 37 C LIG 1 -1.153 -3.342 3.753 0.00 0.00 -0.017 C ATOM 38 C LIG 1 -1.548 -2.555 5.007 0.00 0.00 +0.007 C ATOM 39 C LIG 1 -1.657 -4.781 3.860 0.00 0.00 +0.007 C ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 33 35 ENDBRANCH 4 31 ENDBRANCH 3 4 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 40 ATOM 40 C LIG 1 1.088 -1.750 -0.986 0.00 0.00 +0.112 C BRANCH 40 41 ATOM 41 C LIG 1 2.476 -2.417 -1.028 0.00 0.00 +0.170 C BRANCH 41 44 ATOM 42 C LIG 1 4.273 0.728 -2.224 0.00 0.00 +0.164 C ATOM 43 N LIG 1 3.692 -0.623 -2.287 0.00 0.00 -0.286 N ATOM 44 C LIG 1 3.582 -1.332 -1.083 0.00 0.00 +0.237 C ATOM 45 O LIG 1 4.220 -1.014 -0.079 0.00 0.00 -0.274 OA ATOM 46 C LIG 1 4.382 -1.346 -3.360 0.00 0.00 +0.140 C ATOM 47 C LIG 1 5.595 -0.484 -3.759 0.00 0.00 +0.134 C ATOM 48 C LIG 1 5.734 0.506 -2.608 0.00 0.00 +0.065 C BRANCH 42 51 ATOM 49 N LIG 1 5.018 2.136 -0.321 0.00 0.00 -0.310 N ATOM 50 H LIG 1 5.950 1.838 -0.574 0.00 0.00 +0.149 HD ATOM 51 C LIG 1 3.939 1.565 -0.962 0.00 0.00 +0.234 C ATOM 52 O LIG 1 2.785 1.712 -0.557 0.00 0.00 -0.274 OA BRANCH 49 53 ATOM 53 C LIG 1 4.859 2.703 1.000 0.00 0.00 +0.139 C BRANCH 53 57 ATOM 54 C LIG 1 8.746 3.313 2.793 0.00 0.00 -0.010 A ATOM 55 C LIG 1 8.287 2.021 2.520 0.00 0.00 +0.009 A ATOM 56 C LIG 1 7.023 1.828 1.954 0.00 0.00 +0.006 A ATOM 57 C LIG 1 6.204 2.922 1.642 0.00 0.00 -0.030 A ATOM 58 C LIG 1 6.662 4.214 1.927 0.00 0.00 +0.006 A ATOM 59 C LIG 1 7.920 4.405 2.507 0.00 0.00 +0.009 A BRANCH 54 62 ATOM 60 C LIG 1 9.473 4.276 5.775 0.00 0.00 +0.067 C ATOM 61 C LIG 1 10.407 3.943 4.668 0.00 0.00 +0.053 A ATOM 62 C LIG 1 10.060 3.520 3.392 0.00 0.00 +0.042 A ATOM 63 S LIG 1 11.479 3.240 2.469 0.00 0.00 -0.075 S ATOM 64 C LIG 1 12.429 3.703 3.815 0.00 0.00 +0.156 A ATOM 65 N LIG 1 11.771 4.045 4.900 0.00 0.00 -0.252 NA ENDBRANCH 54 62 ENDBRANCH 53 57 ENDBRANCH 49 53 ENDBRANCH 42 51 BRANCH 47 66 ATOM 66 O LIG 1 5.321 0.219 -4.968 0.00 0.00 -0.390 OA ATOM 67 H LIG 1 6.147 0.651 -5.253 0.00 0.00 +0.210 HD ENDBRANCH 47 66 ENDBRANCH 41 44 BRANCH 41 68 ATOM 68 N LIG 1 2.568 -3.443 -2.067 0.00 0.00 -0.303 N ATOM 69 H LIG 1 2.118 -3.242 -2.953 0.00 0.00 +0.149 HD ATOM 70 C LIG 1 3.377 -4.547 -1.932 0.00 0.00 +0.214 C ATOM 71 O LIG 1 4.055 -4.764 -0.933 0.00 0.00 -0.276 OA BRANCH 70 72 ATOM 72 C LIG 1 3.353 -5.456 -3.149 0.00 0.00 +0.096 C BRANCH 72 73 ATOM 73 C LIG 1 4.256 -6.680 -2.971 0.00 0.00 +0.012 C BRANCH 73 74 ATOM 74 C LIG 1 4.402 -7.526 -4.250 0.00 0.00 -0.017 C ATOM 75 C LIG 1 3.077 -8.140 -4.701 0.00 0.00 +0.007 C ATOM 76 C LIG 1 5.434 -8.634 -4.027 0.00 0.00 +0.007 C ENDBRANCH 73 74 ENDBRANCH 72 73 ENDBRANCH 70 72 ENDBRANCH 41 68 ENDBRANCH 40 41 ENDBRANCH 1 40 TORSDOF 25