REMARK Name = BDB033929 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.875 -2.104 0.118 0.00 0.00 +0.162 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.664 -2.622 1.560 0.00 0.00 +0.023 C ATOM 3 C LIG 1 0.150 -1.541 2.527 0.00 0.00 +0.034 C ATOM 4 C LIG 1 0.030 -2.093 3.944 0.00 0.00 +0.160 C ATOM 5 O LIG 1 1.276 -2.629 4.383 0.00 0.00 -0.380 OA ATOM 6 C LIG 1 1.709 -3.720 3.573 0.00 0.00 +0.160 C ATOM 7 C LIG 1 1.938 -3.261 2.138 0.00 0.00 +0.034 C ENDBRANCH 1 2 BRANCH 1 9 ATOM 8 C LIG 1 3.133 -1.194 -0.390 0.00 0.00 +0.234 C ATOM 9 N LIG 1 1.839 -1.009 0.045 0.00 0.00 -0.302 N ATOM 10 H LIG 1 1.452 -0.076 0.130 0.00 0.00 +0.150 HD ATOM 11 O LIG 1 3.591 -2.321 -0.578 0.00 0.00 -0.274 OA BRANCH 8 12 ATOM 12 C LIG 1 3.991 0.090 -0.491 0.00 0.00 +0.167 C BRANCH 12 17 ATOM 13 C LIG 1 7.640 -1.332 -3.443 0.00 0.00 +0.129 C ATOM 14 N LIG 1 7.035 -1.020 -2.174 0.00 0.00 -0.302 N ATOM 15 H LIG 1 7.627 -0.595 -1.476 0.00 0.00 +0.150 HD ATOM 16 C LIG 1 5.724 -0.616 -2.127 0.00 0.00 +0.300 C ATOM 17 N LIG 1 5.373 -0.269 -0.846 0.00 0.00 -0.288 N ATOM 18 H LIG 1 5.814 -0.884 -0.174 0.00 0.00 +0.151 HD ATOM 19 O LIG 1 4.984 -0.559 -3.097 0.00 0.00 -0.253 OA ENDBRANCH 12 17 BRANCH 12 20 ATOM 20 C LIG 1 3.352 1.188 -1.359 0.00 0.00 +0.094 C BRANCH 20 21 ATOM 21 C LIG 1 4.006 2.513 -1.111 0.00 0.00 +0.082 A ATOM 22 S LIG 1 5.091 3.189 -2.254 0.00 0.00 -0.072 S ATOM 23 C LIG 1 5.321 4.554 -1.231 0.00 0.00 +0.041 A ATOM 24 C LIG 1 4.539 4.397 -0.084 0.00 0.00 +0.079 A ATOM 25 C LIG 1 4.570 5.405 0.901 0.00 0.00 +0.030 A ATOM 26 C LIG 1 5.378 6.533 0.718 0.00 0.00 +0.022 A ATOM 27 C LIG 1 6.147 6.661 -0.434 0.00 0.00 +0.042 A ATOM 28 CL LIG 1 7.135 8.057 -0.639 0.00 0.00 -0.084 Cl ATOM 29 C LIG 1 6.136 5.681 -1.429 0.00 0.00 +0.037 A ATOM 30 N LIG 1 3.792 3.233 -0.030 0.00 0.00 -0.244 NA ENDBRANCH 20 21 ENDBRANCH 12 20 ENDBRANCH 8 12 ENDBRANCH 1 9 BRANCH 1 31 ATOM 31 C LIG 1 -0.441 -1.580 -0.499 0.00 0.00 +0.234 C ATOM 32 N LIG 1 -1.400 -2.537 -0.748 0.00 0.00 -0.302 N ATOM 33 H LIG 1 -1.301 -3.446 -0.312 0.00 0.00 +0.150 HD ATOM 34 O LIG 1 -0.636 -0.381 -0.712 0.00 0.00 -0.274 OA BRANCH 32 35 ATOM 35 C LIG 1 -2.751 -2.146 -1.152 0.00 0.00 +0.159 C BRANCH 35 36 ATOM 36 C LIG 1 -3.475 -1.707 0.137 0.00 0.00 +0.234 C ATOM 37 N LIG 1 -3.401 -0.352 0.379 0.00 0.00 -0.307 N ATOM 38 H LIG 1 -2.755 0.192 -0.188 0.00 0.00 +0.149 HD ATOM 39 O LIG 1 -3.973 -2.504 0.928 0.00 0.00 -0.274 OA BRANCH 37 40 ATOM 40 C LIG 1 -3.939 0.250 1.590 0.00 0.00 +0.110 C ATOM 41 C LIG 1 -3.389 1.639 1.833 0.00 0.00 +0.014 A ATOM 42 C LIG 1 -4.233 2.671 2.262 0.00 0.00 +0.125 A ATOM 43 C LIG 1 -3.737 3.961 2.469 0.00 0.00 +0.046 A ATOM 44 C LIG 1 -2.382 4.229 2.289 0.00 0.00 +0.004 A ATOM 45 C LIG 1 -1.521 3.205 1.906 0.00 0.00 +0.001 A ATOM 46 O LIG 1 -5.576 2.514 2.482 0.00 0.00 -0.492 OA ATOM 47 C LIG 1 -5.990 1.157 2.642 0.00 0.00 +0.231 C ATOM 48 C LIG 1 -2.018 1.918 1.686 0.00 0.00 +0.009 A ATOM 49 C LIG 1 -5.468 0.285 1.519 0.00 0.00 +0.068 C ENDBRANCH 37 40 ENDBRANCH 35 36 BRANCH 35 50 ATOM 50 C LIG 1 -3.460 -3.323 -1.831 0.00 0.00 +0.032 C BRANCH 50 51 ATOM 51 C LIG 1 -4.896 -3.030 -2.284 0.00 0.00 +0.003 C BRANCH 51 52 ATOM 52 C LIG 1 -4.995 -1.888 -3.302 0.00 0.00 +0.015 C BRANCH 52 53 ATOM 53 C LIG 1 -6.399 -1.726 -3.893 0.00 0.00 +0.077 C BRANCH 53 54 ATOM 54 N LIG 1 -7.388 -1.325 -2.901 0.00 0.00 -0.330 NA ATOM 55 H LIG 1 -7.071 -0.490 -2.409 0.00 0.00 +0.118 HD ATOM 56 H LIG 1 -7.494 -2.050 -2.193 0.00 0.00 +0.118 HD ENDBRANCH 53 54 ENDBRANCH 52 53 ENDBRANCH 51 52 ENDBRANCH 50 51 ENDBRANCH 35 50 ENDBRANCH 32 35 ENDBRANCH 1 31 TORSDOF 15