REMARK Name = BDB063572 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.998 -0.673 -1.999 0.00 0.00 +0.029 C ATOM 2 C LIG 1 -0.548 -0.194 -0.610 0.00 0.00 +0.088 C ATOM 3 N LIG 1 -0.827 1.261 -0.439 0.00 0.00 -0.323 N ATOM 4 C LIG 1 0.344 2.143 -0.281 0.00 0.00 +0.124 C ATOM 5 C LIG 1 1.435 1.780 -1.303 0.00 0.00 +0.126 C ATOM 6 N LIG 1 1.819 0.363 -1.258 0.00 0.00 -0.298 N ATOM 7 C LIG 1 2.813 -0.205 -2.037 0.00 0.00 +0.216 C ATOM 8 O LIG 1 3.086 -1.406 -1.989 0.00 0.00 -0.276 OA ATOM 9 C LIG 1 0.967 -0.503 -0.429 0.00 0.00 +0.130 C ENDROOT BRANCH 3 10 ATOM 10 C LIG 1 -2.111 1.771 -0.534 0.00 0.00 +0.048 A ATOM 11 C LIG 1 -2.409 3.018 -1.084 0.00 0.00 +0.136 A ATOM 12 N LIG 1 -3.650 3.553 -1.236 0.00 0.00 -0.238 NA ATOM 13 C LIG 1 -4.702 2.833 -0.813 0.00 0.00 +0.123 A ATOM 14 C LIG 1 -4.529 1.578 -0.252 0.00 0.00 +0.045 A ATOM 15 C LIG 1 -3.233 1.056 -0.112 0.00 0.00 +0.028 A BRANCH 13 16 ATOM 16 N LIG 1 -5.957 3.419 -1.046 0.00 0.00 -0.295 N ATOM 17 H LIG 1 -5.708 4.334 -1.448 0.00 0.00 +0.154 HD BRANCH 16 18 ATOM 18 C LIG 1 -6.911 3.625 -0.052 0.00 0.00 +0.098 A ATOM 19 C LIG 1 -7.244 5.086 0.226 0.00 0.00 +0.272 A ATOM 20 O LIG 1 -6.673 5.962 -0.427 0.00 0.00 -0.266 OA ATOM 21 N LIG 1 -8.197 5.340 1.212 0.00 0.00 -0.316 N ATOM 22 C LIG 1 -8.551 6.718 1.513 0.00 0.00 +0.152 C ATOM 23 C LIG 1 -8.874 4.325 1.863 0.00 0.00 +0.097 A ATOM 24 C LIG 1 -8.629 3.031 1.598 0.00 0.00 +0.001 A ATOM 25 C LIG 1 -7.619 2.694 0.611 0.00 0.00 +0.038 A BRANCH 24 26 ATOM 26 C LIG 1 -9.418 2.010 2.317 0.00 0.00 -0.006 A ATOM 27 C LIG 1 -10.560 1.388 1.761 0.00 0.00 +0.026 A ATOM 28 C LIG 1 -11.195 0.411 2.549 0.00 0.00 +0.134 A ATOM 29 N LIG 1 -10.826 0.149 3.832 0.00 0.00 -0.240 NA ATOM 30 C LIG 1 -9.737 0.764 4.323 0.00 0.00 +0.113 A ATOM 31 C LIG 1 -8.997 1.678 3.608 0.00 0.00 +0.029 A BRANCH 28 32 ATOM 32 N LIG 1 -12.309 -0.346 2.108 0.00 0.00 -0.249 N ATOM 33 C LIG 1 -12.303 -1.014 0.880 0.00 0.00 +0.268 C ATOM 34 O LIG 1 -11.307 -1.139 0.172 0.00 0.00 -0.268 OA ATOM 35 C LIG 1 -13.578 -1.606 0.514 0.00 0.00 +0.105 A ATOM 36 C LIG 1 -13.999 -2.139 -0.703 0.00 0.00 +0.036 A ATOM 37 C LIG 1 -15.321 -2.562 -0.519 0.00 0.00 -0.025 A ATOM 38 C LIG 1 -16.429 -3.183 -1.272 0.00 0.00 +0.043 C ATOM 39 C LIG 1 -17.663 -2.971 -0.290 0.00 0.00 -0.026 C ATOM 40 C LIG 1 -18.483 -1.751 -0.747 0.00 0.00 +0.011 C ATOM 41 C LIG 1 -18.561 -4.211 -0.270 0.00 0.00 +0.011 C ATOM 42 C LIG 1 -17.045 -2.691 1.147 0.00 0.00 +0.060 C ATOM 43 C LIG 1 -15.669 -2.307 0.778 0.00 0.00 +0.023 A ATOM 44 N LIG 1 -14.620 -1.753 1.414 0.00 0.00 -0.338 N ATOM 45 C LIG 1 -14.480 -1.372 2.801 0.00 0.00 +0.141 C ATOM 46 C LIG 1 -13.539 -0.177 2.895 0.00 0.00 +0.137 C ENDBRANCH 28 32 BRANCH 27 47 ATOM 47 C LIG 1 -11.101 1.836 0.426 0.00 0.00 +0.195 C BRANCH 47 48 ATOM 48 O LIG 1 -12.478 2.191 0.548 0.00 0.00 -0.390 OA ATOM 49 H LIG 1 -12.759 2.484 -0.338 0.00 0.00 +0.210 HD ENDBRANCH 47 48 ENDBRANCH 27 47 ENDBRANCH 24 26 ENDBRANCH 16 18 ENDBRANCH 13 16 ENDBRANCH 3 10 BRANCH 7 50 ATOM 50 C LIG 1 3.593 0.710 -2.966 0.00 0.00 +0.096 C BRANCH 50 51 ATOM 51 C LIG 1 4.700 1.469 -2.233 0.00 0.00 +0.009 C BRANCH 51 52 ATOM 52 C LIG 1 6.097 1.191 -2.795 0.00 0.00 +0.000 C BRANCH 52 53 ATOM 53 C LIG 1 6.604 -0.246 -2.620 0.00 0.00 +0.000 C BRANCH 53 54 ATOM 54 C LIG 1 6.839 -0.631 -1.158 0.00 0.00 +0.000 C BRANCH 54 55 ATOM 55 C LIG 1 7.383 -2.053 -0.986 0.00 0.00 +0.000 C BRANCH 55 56 ATOM 56 C LIG 1 8.711 -2.355 -1.688 0.00 0.00 +0.000 C BRANCH 56 57 ATOM 57 C LIG 1 9.868 -1.414 -1.341 0.00 0.00 +0.000 C BRANCH 57 58 ATOM 58 C LIG 1 10.283 -1.405 0.133 0.00 0.00 +0.002 C BRANCH 58 59 ATOM 59 C LIG 1 10.766 -2.749 0.695 0.00 0.00 +0.019 C BRANCH 59 60 ATOM 60 C LIG 1 11.924 -3.394 -0.072 0.00 0.00 +0.101 C BRANCH 60 61 ATOM 61 N LIG 1 13.062 -2.485 -0.122 0.00 0.00 -0.343 N ATOM 62 H LIG 1 13.231 -1.988 0.758 0.00 0.00 +0.146 HD BRANCH 61 63 ATOM 63 C LIG 1 14.247 -2.843 -0.756 0.00 0.00 +0.040 A ATOM 64 C LIG 1 15.428 -2.154 -0.501 0.00 0.00 +0.070 A ATOM 65 C LIG 1 15.717 -1.102 0.478 0.00 0.00 +0.256 C ATOM 66 N LIG 1 17.018 -0.729 0.296 0.00 0.00 -0.222 N ATOM 67 C LIG 1 17.620 -1.489 -0.669 0.00 0.00 +0.255 C ATOM 68 O LIG 1 18.763 -1.439 -1.079 0.00 0.00 -0.270 OA ATOM 69 O LIG 1 14.930 -0.702 1.315 0.00 0.00 -0.269 OA ATOM 70 C LIG 1 16.606 -2.404 -1.184 0.00 0.00 +0.051 A ATOM 71 C LIG 1 16.694 -3.355 -2.178 0.00 0.00 +0.014 A ATOM 72 C LIG 1 15.526 -4.052 -2.485 0.00 0.00 +0.003 A ATOM 73 C LIG 1 14.321 -3.790 -1.792 0.00 0.00 +0.024 A BRANCH 66 74 ATOM 74 C LIG 1 17.725 0.271 1.084 0.00 0.00 +0.171 C ATOM 75 C LIG 1 17.836 -0.214 2.530 0.00 0.00 +0.240 C ATOM 76 O LIG 1 18.173 -1.358 2.830 0.00 0.00 -0.273 OA ATOM 77 N LIG 1 17.537 0.700 3.507 0.00 0.00 -0.255 N ATOM 78 H LIG 1 17.645 0.359 4.454 0.00 0.00 +0.158 HD ATOM 79 C LIG 1 16.621 1.710 3.396 0.00 0.00 +0.219 C ATOM 80 O LIG 1 16.147 2.237 4.399 0.00 0.00 -0.275 OA ATOM 81 C LIG 1 16.171 2.080 2.004 0.00 0.00 +0.098 C ATOM 82 C LIG 1 17.185 1.694 0.941 0.00 0.00 +0.041 C ENDBRANCH 66 74 ENDBRANCH 61 63 ENDBRANCH 60 61 ENDBRANCH 59 60 ENDBRANCH 58 59 ENDBRANCH 57 58 ENDBRANCH 56 57 ENDBRANCH 55 56 ENDBRANCH 54 55 ENDBRANCH 53 54 ENDBRANCH 52 53 ENDBRANCH 51 52 ENDBRANCH 50 51 ENDBRANCH 7 50 TORSDOF 21