REMARK Name = BDB004241 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.560 -1.568 1.783 0.00 0.00 -0.293 NA ATOM 2 C LIG 1 1.140 -2.978 1.598 0.00 0.00 +0.093 C ATOM 3 C LIG 1 -0.272 -2.458 1.192 0.00 0.00 -0.001 C ATOM 4 C LIG 1 -1.435 -3.260 1.805 0.00 0.00 +0.028 C ATOM 5 C LIG 1 -2.485 -3.597 0.751 0.00 0.00 +0.106 C ATOM 6 N LIG 1 -2.893 -2.374 0.061 0.00 0.00 -0.330 N ATOM 7 C LIG 1 -1.823 -1.601 -0.591 0.00 0.00 +0.106 C ATOM 8 C LIG 1 -0.442 -2.204 -0.316 0.00 0.00 +0.028 C ATOM 9 C LIG 1 0.142 -1.196 2.012 0.00 0.00 +0.093 C ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -4.097 -1.729 0.335 0.00 0.00 +0.030 A ATOM 11 C LIG 1 -4.595 -0.729 -0.517 0.00 0.00 +0.023 A ATOM 12 C LIG 1 -5.809 -0.071 -0.273 0.00 0.00 +0.006 A ATOM 13 C LIG 1 -6.586 -0.391 0.844 0.00 0.00 -0.039 A ATOM 14 C LIG 1 -6.111 -1.389 1.701 0.00 0.00 +0.006 A ATOM 15 C LIG 1 -4.892 -2.038 1.447 0.00 0.00 +0.023 A BRANCH 13 16 ATOM 16 C LIG 1 -7.926 0.281 1.129 0.00 0.00 +0.063 C ATOM 17 C LIG 1 -9.111 -0.366 0.364 0.00 0.00 +0.068 C ATOM 18 C LIG 1 -10.376 0.452 0.659 0.00 0.00 +0.238 C ATOM 19 O LIG 1 -10.284 1.836 0.318 0.00 0.00 -0.491 OA ATOM 20 C LIG 1 -9.131 2.467 0.699 0.00 0.00 +0.128 A ATOM 21 C LIG 1 -9.181 3.863 0.663 0.00 0.00 +0.091 A ATOM 22 C LIG 1 -8.070 4.602 1.049 0.00 0.00 +0.120 A ATOM 23 C LIG 1 -6.911 3.966 1.469 0.00 0.00 +0.046 A ATOM 24 C LIG 1 -6.857 2.571 1.489 0.00 0.00 +0.011 A ATOM 25 C LIG 1 -7.957 1.799 1.073 0.00 0.00 +0.003 A BRANCH 17 26 ATOM 26 C LIG 1 -8.907 -0.649 -1.125 0.00 0.00 -0.040 A ATOM 27 C LIG 1 -8.601 -1.962 -1.528 0.00 0.00 +0.004 A ATOM 28 C LIG 1 -8.389 -2.275 -2.872 0.00 0.00 +0.000 A ATOM 29 C LIG 1 -8.478 -1.280 -3.839 0.00 0.00 +0.000 A ATOM 30 C LIG 1 -8.776 0.026 -3.461 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -8.986 0.340 -2.116 0.00 0.00 +0.004 A ENDBRANCH 17 26 BRANCH 22 32 ATOM 32 O LIG 1 -8.083 5.965 1.041 0.00 0.00 -0.507 OA ATOM 33 H LIG 1 -8.941 6.263 0.697 0.00 0.00 +0.292 HD ENDBRANCH 22 32 ENDBRANCH 13 16 ENDBRANCH 6 10 BRANCH 1 34 ATOM 34 C LIG 1 2.328 -1.410 3.029 0.00 0.00 +0.180 C BRANCH 34 44 ATOM 35 N LIG 1 9.443 1.575 -1.600 0.00 0.00 -0.282 N ATOM 36 C LIG 1 8.129 2.009 -1.490 0.00 0.00 +0.248 C ATOM 37 O LIG 1 7.613 2.971 -2.026 0.00 0.00 -0.270 OA ATOM 38 C LIG 1 7.443 1.071 -0.594 0.00 0.00 +0.042 A ATOM 39 C LIG 1 8.387 0.133 -0.144 0.00 0.00 -0.018 A ATOM 40 C LIG 1 8.018 -0.891 0.714 0.00 0.00 +0.011 A ATOM 41 C LIG 1 6.683 -0.925 1.097 0.00 0.00 -0.025 A ATOM 42 C LIG 1 6.005 -1.913 1.996 0.00 0.00 +0.143 C ATOM 43 N LIG 1 4.645 -1.400 2.106 0.00 0.00 -0.292 N ATOM 44 C LIG 1 3.720 -2.037 2.901 0.00 0.00 +0.230 C ATOM 45 O LIG 1 4.004 -3.065 3.522 0.00 0.00 -0.274 OA ATOM 46 C LIG 1 4.399 -0.249 1.235 0.00 0.00 +0.143 C ATOM 47 C LIG 1 5.747 0.035 0.648 0.00 0.00 -0.025 A ATOM 48 C LIG 1 6.112 1.055 -0.216 0.00 0.00 +0.019 A ATOM 49 C LIG 1 9.730 0.457 -0.710 0.00 0.00 +0.144 C BRANCH 35 56 ATOM 50 O LIG 1 14.324 3.783 -2.720 0.00 0.00 -0.275 OA ATOM 51 C LIG 1 13.148 3.443 -2.639 0.00 0.00 +0.219 C ATOM 52 N LIG 1 12.349 3.894 -1.619 0.00 0.00 -0.255 N ATOM 53 H LIG 1 12.832 4.441 -0.919 0.00 0.00 +0.158 HD ATOM 54 C LIG 1 11.208 3.272 -1.165 0.00 0.00 +0.240 C ATOM 55 O LIG 1 10.844 3.421 -0.001 0.00 0.00 -0.273 OA ATOM 56 C LIG 1 10.477 2.405 -2.205 0.00 0.00 +0.163 C ATOM 57 C LIG 1 11.507 1.589 -2.981 0.00 0.00 +0.041 C ATOM 58 C LIG 1 12.497 2.529 -3.651 0.00 0.00 +0.098 C ENDBRANCH 35 56 ENDBRANCH 34 44 ENDBRANCH 1 34 TORSDOF 7