REMARK Name = BDB004253 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.315 2.360 0.000 0.00 0.00 -0.292 NA ATOM 2 C LIG 1 1.180 1.289 1.002 0.00 0.00 +0.085 C ATOM 3 C LIG 1 -0.217 1.270 1.635 0.00 0.00 +0.022 C ATOM 4 C LIG 1 -1.361 1.160 0.599 0.00 0.00 -0.024 C ATOM 5 C LIG 1 -2.728 1.448 1.278 0.00 0.00 +0.026 C ATOM 6 C LIG 1 -3.183 0.317 2.204 0.00 0.00 +0.105 C ATOM 7 N LIG 1 -3.253 -0.945 1.446 0.00 0.00 -0.330 N ATOM 8 C LIG 1 -1.957 -1.337 0.879 0.00 0.00 +0.105 C ATOM 9 C LIG 1 -1.417 -0.248 -0.059 0.00 0.00 +0.026 C ATOM 10 C LIG 1 -1.115 2.241 -0.476 0.00 0.00 +0.022 C ATOM 11 C LIG 1 0.303 2.214 -1.053 0.00 0.00 +0.085 C ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 -4.448 -1.229 0.774 0.00 0.00 +0.030 A ATOM 13 C LIG 1 -4.498 -1.766 -0.521 0.00 0.00 +0.023 A ATOM 14 C LIG 1 -5.710 -2.016 -1.183 0.00 0.00 +0.006 A ATOM 15 C LIG 1 -6.935 -1.756 -0.560 0.00 0.00 -0.039 A ATOM 16 C LIG 1 -6.907 -1.260 0.746 0.00 0.00 +0.006 A ATOM 17 C LIG 1 -5.690 -1.018 1.395 0.00 0.00 +0.023 A BRANCH 15 18 ATOM 18 C LIG 1 -8.242 -1.972 -1.317 0.00 0.00 +0.063 C ATOM 19 C LIG 1 -8.733 -0.693 -2.050 0.00 0.00 +0.068 C ATOM 20 C LIG 1 -10.119 -0.974 -2.644 0.00 0.00 +0.238 C ATOM 21 O LIG 1 -11.102 -1.392 -1.695 0.00 0.00 -0.491 OA ATOM 22 C LIG 1 -10.695 -2.351 -0.809 0.00 0.00 +0.128 A ATOM 23 C LIG 1 -11.725 -2.996 -0.119 0.00 0.00 +0.091 A ATOM 24 C LIG 1 -11.425 -4.003 0.790 0.00 0.00 +0.120 A ATOM 25 C LIG 1 -10.108 -4.381 1.018 0.00 0.00 +0.046 A ATOM 26 C LIG 1 -9.080 -3.725 0.337 0.00 0.00 +0.011 A ATOM 27 C LIG 1 -9.357 -2.675 -0.561 0.00 0.00 +0.003 A BRANCH 19 28 ATOM 28 C LIG 1 -8.658 0.621 -1.269 0.00 0.00 -0.040 A ATOM 29 C LIG 1 -9.623 1.017 -0.332 0.00 0.00 +0.004 A ATOM 30 C LIG 1 -9.495 2.223 0.364 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -8.399 3.051 0.140 0.00 0.00 +0.000 A ATOM 32 C LIG 1 -7.427 2.674 -0.780 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -7.556 1.472 -1.478 0.00 0.00 +0.004 A ENDBRANCH 19 28 BRANCH 24 34 ATOM 34 O LIG 1 -12.461 -4.609 1.438 0.00 0.00 -0.507 OA ATOM 35 H LIG 1 -12.101 -5.301 2.016 0.00 0.00 +0.292 HD ENDBRANCH 24 34 ENDBRANCH 15 18 ENDBRANCH 7 12 BRANCH 1 37 ATOM 36 C LIG 1 2.902 3.492 -1.621 0.00 0.00 +0.034 C ATOM 37 C LIG 1 2.705 2.423 -0.537 0.00 0.00 +0.140 C BRANCH 37 38 ATOM 38 C LIG 1 3.726 2.767 0.587 0.00 0.00 +0.233 C ATOM 39 N LIG 1 4.971 2.175 0.510 0.00 0.00 -0.292 N ATOM 40 C LIG 1 5.420 1.183 -0.465 0.00 0.00 +0.143 C ATOM 41 C LIG 1 6.856 0.962 -0.107 0.00 0.00 -0.025 A ATOM 42 C LIG 1 7.192 1.730 1.034 0.00 0.00 -0.025 A ATOM 43 C LIG 1 8.468 1.713 1.581 0.00 0.00 +0.019 A ATOM 44 C LIG 1 9.382 0.903 0.933 0.00 0.00 +0.050 A ATOM 45 C LIG 1 10.793 0.653 1.224 0.00 0.00 +0.255 C ATOM 46 O LIG 1 11.398 1.145 2.158 0.00 0.00 -0.270 OA ATOM 47 N LIG 1 11.253 -0.199 0.256 0.00 0.00 -0.222 N ATOM 48 C LIG 1 10.252 -0.577 -0.597 0.00 0.00 +0.255 C ATOM 49 O LIG 1 10.286 -1.366 -1.522 0.00 0.00 -0.270 OA ATOM 50 C LIG 1 9.052 0.148 -0.188 0.00 0.00 +0.050 A ATOM 51 C LIG 1 7.784 0.147 -0.742 0.00 0.00 +0.019 A ATOM 52 C LIG 1 5.996 2.505 1.497 0.00 0.00 +0.143 C ATOM 53 O LIG 1 3.472 3.568 1.490 0.00 0.00 -0.274 OA BRANCH 47 54 ATOM 54 C LIG 1 12.587 -0.780 0.290 0.00 0.00 +0.171 C ATOM 55 C LIG 1 12.514 -2.186 0.896 0.00 0.00 +0.240 C ATOM 56 O LIG 1 11.594 -2.573 1.613 0.00 0.00 -0.273 OA ATOM 57 N LIG 1 13.591 -3.003 0.638 0.00 0.00 -0.255 N ATOM 58 H LIG 1 13.547 -3.931 1.038 0.00 0.00 +0.158 HD ATOM 59 C LIG 1 14.612 -2.788 -0.254 0.00 0.00 +0.219 C ATOM 60 O LIG 1 15.456 -3.652 -0.478 0.00 0.00 -0.275 OA ATOM 61 C LIG 1 14.673 -1.420 -0.895 0.00 0.00 +0.098 C ATOM 62 C LIG 1 13.282 -0.830 -1.068 0.00 0.00 +0.041 C ENDBRANCH 47 54 ENDBRANCH 37 38 ENDBRANCH 1 37 TORSDOF 7