REMARK Name = BDB046864 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.433 -1.149 1.414 0.00 0.00 +0.181 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 3.709 -2.304 2.408 0.00 0.00 +0.024 C ATOM 3 C LIG 1 5.162 -2.173 2.920 0.00 0.00 +0.016 C ATOM 4 C LIG 1 3.600 -3.632 1.631 0.00 0.00 +0.016 C BRANCH 2 5 ATOM 5 C LIG 1 2.728 -2.330 3.621 0.00 0.00 +0.208 C BRANCH 5 8 ATOM 6 N LIG 1 0.830 -0.812 3.390 0.00 0.00 -0.313 N ATOM 7 H LIG 1 1.565 -0.136 3.604 0.00 0.00 +0.149 HD ATOM 8 C LIG 1 1.252 -2.111 3.213 0.00 0.00 +0.242 C ATOM 9 O LIG 1 0.544 -3.002 2.759 0.00 0.00 -0.273 OA BRANCH 6 10 ATOM 10 C LIG 1 -0.471 -0.326 2.974 0.00 0.00 +0.113 C BRANCH 10 11 ATOM 11 C LIG 1 -0.589 -0.233 1.460 0.00 0.00 +0.114 C BRANCH 11 14 ATOM 12 N LIG 1 -1.818 0.805 -0.329 0.00 0.00 -0.314 N ATOM 13 H LIG 1 -1.322 0.148 -0.918 0.00 0.00 +0.149 HD ATOM 14 C LIG 1 -1.772 0.605 1.036 0.00 0.00 +0.215 C ATOM 15 O LIG 1 -2.593 1.076 1.813 0.00 0.00 -0.276 OA BRANCH 12 16 ATOM 16 C LIG 1 -2.906 1.544 -0.946 0.00 0.00 +0.115 C BRANCH 16 17 ATOM 17 C LIG 1 -4.189 0.724 -1.100 0.00 0.00 +0.088 C BRANCH 17 18 ATOM 18 S LIG 1 -3.916 -0.728 -2.182 0.00 0.00 -0.150 S BRANCH 18 19 ATOM 19 C LIG 1 -5.593 -1.438 -2.149 0.00 0.00 +0.164 C BRANCH 19 22 ATOM 20 N LIG 1 -7.619 -0.146 -1.742 0.00 0.00 -0.315 N ATOM 21 H LIG 1 -7.718 -0.711 -0.909 0.00 0.00 +0.149 HD ATOM 22 C LIG 1 -6.633 -0.453 -2.661 0.00 0.00 +0.223 C ATOM 23 O LIG 1 -6.590 0.043 -3.784 0.00 0.00 -0.275 OA BRANCH 20 24 ATOM 24 C LIG 1 -8.713 0.745 -2.074 0.00 0.00 +0.104 C BRANCH 24 25 ATOM 25 C LIG 1 -9.804 0.028 -2.866 0.00 0.00 +0.019 C BRANCH 25 26 ATOM 26 C LIG 1 -10.991 0.955 -3.132 0.00 0.00 +0.003 C BRANCH 26 27 ATOM 27 C LIG 1 -12.127 0.279 -3.907 0.00 0.00 +0.019 C BRANCH 27 28 ATOM 28 C LIG 1 -12.840 -0.851 -3.161 0.00 0.00 +0.107 C BRANCH 28 30 ATOM 29 C LIG 1 -13.077 -0.459 -0.729 0.00 0.00 +0.401 C ATOM 30 N LIG 1 -13.555 -0.377 -2.000 0.00 0.00 -0.281 N ATOM 31 H LIG 1 -14.430 0.113 -2.106 0.00 0.00 +0.152 HD ATOM 32 O LIG 1 -12.014 -0.961 -0.403 0.00 0.00 -0.226 OA BRANCH 29 33 ATOM 33 O LIG 1 -13.974 0.122 0.098 0.00 0.00 -0.445 OA BRANCH 33 35 ATOM 34 C LIG 1 -14.965 0.919 2.091 0.00 0.00 +0.055 C ATOM 35 C LIG 1 -13.727 0.205 1.524 0.00 0.00 +0.107 C ATOM 36 C LIG 1 -12.490 1.056 1.825 0.00 0.00 +0.055 C ATOM 37 C LIG 1 -13.631 -1.187 2.159 0.00 0.00 +0.055 C ENDBRANCH 33 35 ENDBRANCH 29 33 ENDBRANCH 28 30 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 20 24 ENDBRANCH 19 22 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 12 16 ENDBRANCH 11 14 ENDBRANCH 10 11 ENDBRANCH 6 10 ENDBRANCH 5 8 BRANCH 5 38 ATOM 38 O LIG 1 3.105 -1.354 4.602 0.00 0.00 -0.382 OA ATOM 39 H LIG 1 2.514 -1.490 5.367 0.00 0.00 +0.210 HD ENDBRANCH 5 38 ENDBRANCH 2 5 ENDBRANCH 1 2 BRANCH 1 40 ATOM 40 O LIG 1 3.297 0.090 2.080 0.00 0.00 -0.286 OA BRANCH 40 41 ATOM 41 P LIG 1 3.317 1.456 1.235 0.00 0.00 +0.483 P ATOM 42 O LIG 1 2.715 2.619 1.946 0.00 0.00 -0.227 OA BRANCH 41 43 ATOM 43 O LIG 1 2.500 1.082 -0.094 0.00 0.00 -0.302 OA ATOM 44 H LIG 1 2.116 1.885 -0.494 0.00 0.00 +0.222 HD ENDBRANCH 41 43 BRANCH 41 45 ATOM 45 O LIG 1 4.809 1.627 0.721 0.00 0.00 -0.186 OA BRANCH 45 46 ATOM 46 P LIG 1 5.307 2.990 0.081 0.00 0.00 +0.483 P ATOM 47 O LIG 1 5.553 4.136 0.999 0.00 0.00 -0.227 OA BRANCH 46 48 ATOM 48 O LIG 1 4.220 3.312 -1.053 0.00 0.00 -0.302 OA ATOM 49 H LIG 1 4.361 4.208 -1.414 0.00 0.00 +0.222 HD ENDBRANCH 46 48 BRANCH 46 50 ATOM 50 O LIG 1 6.577 2.563 -0.805 0.00 0.00 -0.284 OA BRANCH 50 51 ATOM 51 C LIG 1 7.816 2.428 -0.131 0.00 0.00 +0.206 C BRANCH 51 52 ATOM 52 C LIG 1 8.950 2.401 -1.158 0.00 0.00 +0.179 C ATOM 53 C LIG 1 8.977 1.121 -1.995 0.00 0.00 +0.194 C ATOM 54 C LIG 1 9.906 0.229 -1.183 0.00 0.00 +0.196 C ATOM 55 C LIG 1 10.945 1.252 -0.701 0.00 0.00 +0.253 C ATOM 56 O LIG 1 10.215 2.474 -0.461 0.00 0.00 -0.346 OA BRANCH 55 57 ATOM 57 N LIG 1 11.628 0.858 0.519 0.00 0.00 -0.286 N ATOM 58 C LIG 1 12.394 -0.267 0.663 0.00 0.00 +0.167 A ATOM 59 C LIG 1 12.882 -0.207 1.957 0.00 0.00 +0.147 A ATOM 60 C LIG 1 13.721 -1.257 2.365 0.00 0.00 +0.147 A ATOM 61 N LIG 1 13.983 -2.250 1.485 0.00 0.00 -0.219 NA ATOM 62 C LIG 1 13.444 -2.175 0.251 0.00 0.00 +0.225 A ATOM 63 N LIG 1 12.408 0.915 2.604 0.00 0.00 -0.231 NA ATOM 64 N LIG 1 12.615 -1.230 -0.251 0.00 0.00 -0.216 NA ATOM 65 C LIG 1 11.676 1.539 1.705 0.00 0.00 +0.203 A BRANCH 60 66 ATOM 66 N LIG 1 14.286 -1.332 3.629 0.00 0.00 -0.341 N ATOM 67 H LIG 1 14.561 -2.272 3.879 0.00 0.00 +0.144 HD ATOM 68 H LIG 1 13.806 -0.776 4.327 0.00 0.00 +0.144 HD ENDBRANCH 60 66 ENDBRANCH 55 57 BRANCH 54 69 ATOM 69 O LIG 1 10.425 -0.858 -1.951 0.00 0.00 -0.385 OA ATOM 70 H LIG 1 11.178 -1.225 -1.429 0.00 0.00 +0.210 HD ENDBRANCH 54 69 BRANCH 53 71 ATOM 71 O LIG 1 9.568 1.438 -3.257 0.00 0.00 -0.278 OA BRANCH 71 72 ATOM 72 P LIG 1 9.262 0.463 -4.492 0.00 0.00 +0.473 P ATOM 73 O LIG 1 7.907 -0.142 -4.564 0.00 0.00 -0.228 OA BRANCH 72 74 ATOM 74 O LIG 1 10.485 -0.559 -4.466 0.00 0.00 -0.303 OA ATOM 75 H LIG 1 10.488 -1.032 -3.602 0.00 0.00 +0.222 HD ENDBRANCH 72 74 BRANCH 72 76 ATOM 76 O LIG 1 9.649 1.372 -5.746 0.00 0.00 -0.303 OA ATOM 77 H LIG 1 9.512 0.886 -6.579 0.00 0.00 +0.222 HD ENDBRANCH 72 76 ENDBRANCH 71 72 ENDBRANCH 53 71 ENDBRANCH 51 52 ENDBRANCH 50 51 ENDBRANCH 46 50 ENDBRANCH 45 46 ENDBRANCH 41 45 ENDBRANCH 40 41 ENDBRANCH 1 40 TORSDOF 36