REMARK Name = BDB043192 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -1.800 -4.128 3.508 0.00 0.00 -0.251 OA ATOM 2 C LIG 1 -2.238 -3.567 2.512 0.00 0.00 +0.307 C ATOM 3 O LIG 1 -1.569 -2.642 1.782 0.00 0.00 -0.462 OA ATOM 4 C LIG 1 -0.321 -2.182 2.328 0.00 0.00 +0.263 C ATOM 5 C LIG 1 0.171 -1.021 1.457 0.00 0.00 +0.197 C ATOM 6 C LIG 1 -0.853 0.122 1.578 0.00 0.00 +0.237 C ATOM 7 O LIG 1 -0.847 0.905 2.527 0.00 0.00 -0.274 OA ATOM 8 N LIG 1 -1.790 0.151 0.571 0.00 0.00 -0.308 N ATOM 9 H LIG 1 -1.583 -0.338 -0.299 0.00 0.00 +0.149 HD ATOM 10 C LIG 1 -2.855 1.150 0.474 0.00 0.00 +0.113 C ATOM 11 C LIG 1 -3.907 0.707 -0.573 0.00 0.00 +0.243 C ATOM 12 C LIG 1 -4.927 -0.231 0.099 0.00 0.00 +0.338 C ATOM 13 O LIG 1 -5.612 0.068 1.067 0.00 0.00 -0.248 OA ATOM 14 O LIG 1 -4.975 -1.433 -0.550 0.00 0.00 -0.458 OA ATOM 15 C LIG 1 -5.822 -2.448 0.041 0.00 0.00 +0.190 C ATOM 16 C LIG 1 -5.114 -3.810 -0.111 0.00 0.00 +0.046 C ATOM 17 C LIG 1 -3.691 -3.847 0.458 0.00 0.00 +0.015 C ATOM 18 C LIG 1 -3.643 -3.736 1.983 0.00 0.00 +0.121 C ENDROOT BRANCH 5 19 ATOM 19 N LIG 1 1.458 -0.495 1.896 0.00 0.00 -0.300 N ATOM 20 H LIG 1 1.495 -0.177 2.860 0.00 0.00 +0.150 HD ATOM 21 C LIG 1 2.261 0.172 0.989 0.00 0.00 +0.234 C ATOM 22 O LIG 1 2.043 0.171 -0.221 0.00 0.00 -0.274 OA BRANCH 21 23 ATOM 23 C LIG 1 3.405 0.974 1.629 0.00 0.00 +0.166 C BRANCH 23 24 ATOM 24 N LIG 1 4.492 1.093 0.668 0.00 0.00 -0.270 N ATOM 25 H LIG 1 4.337 1.625 -0.178 0.00 0.00 +0.153 HD ATOM 26 C LIG 1 5.429 0.114 0.549 0.00 0.00 +0.401 C ATOM 27 O LIG 1 5.554 -0.838 1.304 0.00 0.00 -0.226 OA BRANCH 26 28 ATOM 28 O LIG 1 6.195 0.361 -0.544 0.00 0.00 -0.449 OA BRANCH 28 29 ATOM 29 C LIG 1 7.252 -0.594 -0.741 0.00 0.00 +0.249 C BRANCH 29 30 ATOM 30 C LIG 1 8.143 -0.099 -1.890 0.00 0.00 +0.125 C BRANCH 30 31 ATOM 31 N LIG 1 9.355 -0.910 -2.091 0.00 0.00 -0.295 NA ATOM 32 C LIG 1 9.079 -2.252 -2.647 0.00 0.00 +0.112 C ATOM 33 C LIG 1 8.707 -2.253 -4.141 0.00 0.00 +0.175 C ATOM 34 O LIG 1 9.707 -1.598 -4.931 0.00 0.00 -0.377 OA ATOM 35 C LIG 1 9.917 -0.259 -4.472 0.00 0.00 +0.175 C ATOM 36 C LIG 1 10.319 -0.233 -2.987 0.00 0.00 +0.112 C ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 26 28 ENDBRANCH 23 24 BRANCH 23 37 ATOM 37 C LIG 1 2.855 2.347 2.050 0.00 0.00 +0.067 C BRANCH 37 38 ATOM 38 C LIG 1 3.726 3.033 3.076 0.00 0.00 -0.045 A ATOM 39 C LIG 1 3.473 2.858 4.445 0.00 0.00 +0.004 A ATOM 40 C LIG 1 4.264 3.502 5.397 0.00 0.00 +0.000 A ATOM 41 C LIG 1 5.324 4.311 4.991 0.00 0.00 +0.000 A ATOM 42 C LIG 1 5.595 4.479 3.634 0.00 0.00 +0.000 A ATOM 43 C LIG 1 4.795 3.845 2.678 0.00 0.00 +0.004 A ENDBRANCH 37 38 ENDBRANCH 23 37 ENDBRANCH 21 23 ENDBRANCH 5 19 BRANCH 11 44 ATOM 44 O LIG 1 -3.241 0.098 -1.684 0.00 0.00 -0.379 OA ATOM 45 H LIG 1 -3.920 -0.389 -2.185 0.00 0.00 +0.211 HD ENDBRANCH 11 44 BRANCH 10 46 ATOM 46 C LIG 1 -2.301 2.581 0.253 0.00 0.00 +0.029 C BRANCH 46 47 ATOM 47 C LIG 1 -1.195 2.784 -0.816 0.00 0.00 -0.009 C ATOM 48 C LIG 1 -0.394 4.075 -0.512 0.00 0.00 +0.003 C ATOM 49 C LIG 1 -0.984 5.291 -1.216 0.00 0.00 +0.000 C ATOM 50 C LIG 1 -0.928 5.133 -2.736 0.00 0.00 +0.000 C ATOM 51 C LIG 1 -0.953 3.677 -3.195 0.00 0.00 +0.000 C ATOM 52 C LIG 1 -1.763 2.795 -2.250 0.00 0.00 +0.003 C ENDBRANCH 46 47 ENDBRANCH 10 46 BRANCH 15 53 ATOM 53 C LIG 1 -7.182 -2.440 -0.696 0.00 0.00 +0.129 C BRANCH 53 54 ATOM 54 N LIG 1 -8.152 -3.362 -0.101 0.00 0.00 -0.295 NA ATOM 55 C LIG 1 -8.826 -2.802 1.092 0.00 0.00 +0.112 C ATOM 56 C LIG 1 -10.303 -2.437 0.853 0.00 0.00 +0.175 C ATOM 57 O LIG 1 -11.096 -3.545 0.404 0.00 0.00 -0.377 OA ATOM 58 C LIG 1 -10.350 -4.482 -0.388 0.00 0.00 +0.175 C ATOM 59 C LIG 1 -9.140 -3.845 -1.088 0.00 0.00 +0.112 C ENDBRANCH 53 54 ENDBRANCH 15 53 TORSDOF 14