REMARK Name = BDB004223 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.701 0.199 -0.078 0.00 0.00 +0.004 C ATOM 2 C LIG 1 -0.034 -0.843 -0.958 0.00 0.00 +0.011 C ATOM 3 C LIG 1 -1.355 -0.038 -0.756 0.00 0.00 -0.026 C ATOM 4 C LIG 1 -2.270 -0.522 0.382 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -3.055 -1.762 -0.059 0.00 0.00 +0.105 C ATOM 6 N LIG 1 -3.799 -1.475 -1.300 0.00 0.00 -0.330 N ATOM 7 C LIG 1 -2.934 -1.061 -2.413 0.00 0.00 +0.105 C ATOM 8 C LIG 1 -2.156 0.204 -2.042 0.00 0.00 +0.026 C ATOM 9 C LIG 1 -0.468 1.177 -0.357 0.00 0.00 +0.011 C ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -5.107 -0.996 -1.193 0.00 0.00 +0.030 A ATOM 11 C LIG 1 -5.611 0.042 -1.991 0.00 0.00 +0.023 A ATOM 12 C LIG 1 -6.932 0.498 -1.880 0.00 0.00 +0.006 A ATOM 13 C LIG 1 -7.820 -0.085 -0.971 0.00 0.00 -0.039 A ATOM 14 C LIG 1 -7.342 -1.130 -0.177 0.00 0.00 +0.006 A ATOM 15 C LIG 1 -6.018 -1.575 -0.295 0.00 0.00 +0.023 A BRANCH 13 16 ATOM 16 C LIG 1 -9.252 0.432 -0.872 0.00 0.00 +0.063 C ATOM 17 C LIG 1 -9.458 1.452 0.277 0.00 0.00 +0.068 C ATOM 18 C LIG 1 -10.934 1.875 0.271 0.00 0.00 +0.238 C ATOM 19 O LIG 1 -11.873 0.805 0.394 0.00 0.00 -0.491 OA ATOM 20 C LIG 1 -11.601 -0.327 -0.326 0.00 0.00 +0.128 A ATOM 21 C LIG 1 -12.649 -1.249 -0.391 0.00 0.00 +0.091 A ATOM 22 C LIG 1 -12.478 -2.437 -1.090 0.00 0.00 +0.120 A ATOM 23 C LIG 1 -11.280 -2.711 -1.734 0.00 0.00 +0.046 A ATOM 24 C LIG 1 -10.233 -1.790 -1.667 0.00 0.00 +0.011 A ATOM 25 C LIG 1 -10.366 -0.599 -0.930 0.00 0.00 +0.003 A BRANCH 17 26 ATOM 26 C LIG 1 -8.941 1.054 1.660 0.00 0.00 -0.040 A ATOM 27 C LIG 1 -9.643 0.209 2.532 0.00 0.00 +0.004 A ATOM 28 C LIG 1 -9.121 -0.124 3.786 0.00 0.00 +0.000 A ATOM 29 C LIG 1 -7.886 0.376 4.188 0.00 0.00 +0.000 A ATOM 30 C LIG 1 -7.169 1.210 3.336 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -7.692 1.547 2.084 0.00 0.00 +0.004 A ENDBRANCH 17 26 BRANCH 22 32 ATOM 32 O LIG 1 -13.475 -3.361 -1.177 0.00 0.00 -0.507 OA ATOM 33 H LIG 1 -14.271 -2.997 -0.756 0.00 0.00 +0.292 HD ENDBRANCH 22 32 ENDBRANCH 13 16 ENDBRANCH 6 10 BRANCH 1 34 ATOM 34 C LIG 1 2.074 0.641 -0.590 0.00 0.00 +0.088 C BRANCH 34 45 ATOM 35 N LIG 1 11.201 -0.336 0.771 0.00 0.00 -0.282 N ATOM 36 C LIG 1 10.958 0.244 -0.465 0.00 0.00 +0.248 C ATOM 37 O LIG 1 11.718 0.365 -1.405 0.00 0.00 -0.270 OA ATOM 38 C LIG 1 9.562 0.693 -0.453 0.00 0.00 +0.045 A ATOM 39 C LIG 1 8.983 0.286 0.743 0.00 0.00 -0.016 A ATOM 40 C LIG 1 7.652 0.573 1.017 0.00 0.00 +0.032 A ATOM 41 C LIG 1 6.884 1.285 0.074 0.00 0.00 +0.073 A ATOM 42 N LIG 1 5.531 1.609 0.313 0.00 0.00 -0.318 N ATOM 43 C LIG 1 4.835 2.039 -0.925 0.00 0.00 +0.125 C ATOM 44 C LIG 1 3.462 2.657 -0.582 0.00 0.00 +0.110 C ATOM 45 N LIG 1 2.569 1.776 0.204 0.00 0.00 -0.299 NA ATOM 46 C LIG 1 3.300 1.340 1.418 0.00 0.00 +0.103 C ATOM 47 C LIG 1 5.705 3.062 -1.653 0.00 0.00 +0.252 C ATOM 48 O LIG 1 6.919 2.459 -2.109 0.00 0.00 -0.488 OA ATOM 49 C LIG 1 4.718 0.746 1.191 0.00 0.00 +0.121 C ATOM 50 C LIG 1 7.540 1.721 -1.123 0.00 0.00 +0.142 A ATOM 51 C LIG 1 8.872 1.406 -1.406 0.00 0.00 +0.061 A ATOM 52 C LIG 1 9.984 -0.456 1.564 0.00 0.00 +0.144 C BRANCH 35 59 ATOM 53 O LIG 1 15.800 -3.360 0.571 0.00 0.00 -0.275 OA ATOM 54 C LIG 1 14.820 -2.620 0.610 0.00 0.00 +0.219 C ATOM 55 N LIG 1 13.591 -3.063 0.191 0.00 0.00 -0.255 N ATOM 56 H LIG 1 13.568 -4.006 -0.176 0.00 0.00 +0.158 HD ATOM 57 C LIG 1 12.367 -2.491 0.448 0.00 0.00 +0.240 C ATOM 58 O LIG 1 11.330 -3.126 0.263 0.00 0.00 -0.273 OA ATOM 59 C LIG 1 12.400 -1.100 1.102 0.00 0.00 +0.163 C ATOM 60 C LIG 1 13.707 -0.379 0.770 0.00 0.00 +0.041 C ATOM 61 C LIG 1 14.883 -1.235 1.213 0.00 0.00 +0.098 C ENDBRANCH 35 59 ENDBRANCH 34 45 ENDBRANCH 1 34 TORSDOF 7