REMARK Name = BDB023744 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.386 0.780 3.404 0.00 0.00 +0.041 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.554 0.556 2.434 0.00 0.00 +0.005 C BRANCH 2 3 ATOM 3 C LIG 1 -2.034 -0.904 2.387 0.00 0.00 +0.019 C BRANCH 3 4 ATOM 4 C LIG 1 -2.900 -1.203 1.163 0.00 0.00 +0.104 C BRANCH 4 5 ATOM 5 N LIG 1 -4.133 -0.442 1.131 0.00 0.00 -0.311 N ATOM 6 H LIG 1 -4.124 0.460 0.671 0.00 0.00 +0.149 HD ATOM 7 C LIG 1 -5.318 -0.947 1.628 0.00 0.00 +0.244 C ATOM 8 O LIG 1 -5.434 -2.001 2.242 0.00 0.00 -0.270 OA BRANCH 7 9 ATOM 9 C LIG 1 -6.523 -0.125 1.363 0.00 0.00 +0.043 A ATOM 10 C LIG 1 -7.415 0.238 2.382 0.00 0.00 -0.014 A ATOM 11 C LIG 1 -8.545 1.006 2.023 0.00 0.00 +0.016 A ATOM 12 C LIG 1 -8.863 1.331 0.686 0.00 0.00 +0.006 A ATOM 13 C LIG 1 -10.143 2.061 0.395 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -10.284 3.050 -0.631 0.00 0.00 +0.019 A ATOM 15 C LIG 1 -11.460 3.742 -0.774 0.00 0.00 +0.113 A ATOM 16 N LIG 1 -11.301 4.616 -1.816 0.00 0.00 -0.356 N ATOM 17 H LIG 1 -12.016 5.256 -2.140 0.00 0.00 +0.165 HD ATOM 18 C LIG 1 -10.065 4.410 -2.390 0.00 0.00 +0.089 A ATOM 19 C LIG 1 -12.633 3.515 0.023 0.00 0.00 +0.275 A ATOM 20 O LIG 1 -13.662 4.164 -0.123 0.00 0.00 -0.265 OA ATOM 21 N LIG 1 -12.473 2.461 0.948 0.00 0.00 -0.316 N ATOM 22 C LIG 1 -13.597 2.080 1.780 0.00 0.00 +0.152 C ATOM 23 C LIG 1 -9.421 3.405 -1.684 0.00 0.00 -0.004 A ATOM 24 C LIG 1 -8.129 2.707 -1.964 0.00 0.00 +0.149 C ATOM 25 N LIG 1 -8.113 1.241 -1.715 0.00 0.00 -0.278 N ATOM 26 C LIG 1 -11.259 1.778 1.116 0.00 0.00 +0.098 A ATOM 27 C LIG 1 -7.934 0.967 -0.320 0.00 0.00 +0.044 A ATOM 28 C LIG 1 -6.781 0.241 0.034 0.00 0.00 +0.037 A BRANCH 25 29 ATOM 29 C LIG 1 -9.014 0.444 -2.468 0.00 0.00 +0.162 A ATOM 30 C LIG 1 -9.474 0.783 -3.753 0.00 0.00 +0.166 A ATOM 31 F LIG 1 -9.038 1.872 -4.403 0.00 0.00 -0.202 F ATOM 32 C LIG 1 -10.420 -0.005 -4.402 0.00 0.00 +0.081 A ATOM 33 C LIG 1 -10.869 -1.151 -3.780 0.00 0.00 +0.144 A ATOM 34 F LIG 1 -11.790 -1.926 -4.366 0.00 0.00 -0.204 F ATOM 35 C LIG 1 -10.349 -1.478 -2.547 0.00 0.00 +0.151 A ATOM 36 N LIG 1 -9.434 -0.722 -1.898 0.00 0.00 -0.234 NA ENDBRANCH 25 29 BRANCH 10 37 ATOM 37 C LIG 1 -7.204 -0.121 3.836 0.00 0.00 +0.201 C BRANCH 37 38 ATOM 38 S LIG 1 -8.434 -1.301 4.417 0.00 0.00 -0.030 S ATOM 39 O LIG 1 -8.194 -1.510 5.832 0.00 0.00 -0.174 OA ATOM 40 O LIG 1 -9.754 -0.875 3.992 0.00 0.00 -0.174 OA ATOM 41 C LIG 1 -8.056 -2.824 3.584 0.00 0.00 +0.194 C ENDBRANCH 37 38 ENDBRANCH 10 37 ENDBRANCH 7 9 ENDBRANCH 4 5 ENDBRANCH 3 4 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 42 ATOM 42 C LIG 1 0.940 0.192 2.913 0.00 0.00 +0.231 C BRANCH 42 43 ATOM 43 O LIG 1 1.321 0.842 1.699 0.00 0.00 -0.474 OA BRANCH 43 47 ATOM 44 C LIG 1 3.340 -0.629 -0.765 0.00 0.00 +0.153 A ATOM 45 O LIG 1 2.562 -1.667 -0.327 0.00 0.00 -0.355 OA ATOM 46 N LIG 1 1.722 -1.223 0.682 0.00 0.00 -0.040 NA ATOM 47 C LIG 1 2.021 0.069 0.840 0.00 0.00 +0.255 A ATOM 48 C LIG 1 3.005 0.507 -0.062 0.00 0.00 +0.115 A BRANCH 44 49 ATOM 49 C LIG 1 4.259 -0.913 -1.926 0.00 0.00 +0.146 C BRANCH 49 52 ATOM 50 C LIG 1 7.370 -3.252 -1.969 0.00 0.00 +0.139 C ATOM 51 N LIG 1 6.442 -2.144 -2.238 0.00 0.00 -0.289 N ATOM 52 C LIG 1 5.278 -2.002 -1.509 0.00 0.00 +0.227 C ATOM 53 O LIG 1 5.114 -2.723 -0.517 0.00 0.00 -0.275 OA ATOM 54 C LIG 1 6.923 -1.328 -3.340 0.00 0.00 +0.139 C ATOM 55 C LIG 1 8.345 -1.822 -3.617 0.00 0.00 +0.134 C ATOM 56 C LIG 1 8.266 -3.292 -3.208 0.00 0.00 +0.062 C BRANCH 50 61 ATOM 57 C LIG 1 9.065 -1.993 1.166 0.00 0.00 +0.134 C ATOM 58 C LIG 1 9.660 -3.404 0.848 0.00 0.00 +0.265 C ATOM 59 O LIG 1 10.453 -4.015 1.552 0.00 0.00 -0.271 OA ATOM 60 N LIG 1 9.109 -3.887 -0.327 0.00 0.00 -0.166 NA ATOM 61 C LIG 1 8.224 -3.013 -0.718 0.00 0.00 +0.109 C ATOM 62 N LIG 1 8.104 -1.875 0.056 0.00 0.00 -0.316 N ATOM 63 H LIG 1 7.138 -1.688 0.323 0.00 0.00 +0.148 HD ATOM 64 C LIG 1 8.333 -2.015 2.501 0.00 0.00 +0.047 C BRANCH 57 68 ATOM 65 C LIG 1 12.080 1.157 0.941 0.00 0.00 -0.010 A ATOM 66 C LIG 1 12.320 -0.008 1.675 0.00 0.00 +0.009 A ATOM 67 C LIG 1 11.341 -1.004 1.762 0.00 0.00 +0.007 A ATOM 68 C LIG 1 10.106 -0.874 1.100 0.00 0.00 -0.016 A ATOM 69 C LIG 1 9.869 0.320 0.391 0.00 0.00 +0.007 A ATOM 70 C LIG 1 10.841 1.323 0.315 0.00 0.00 +0.009 A BRANCH 65 73 ATOM 71 C LIG 1 12.181 4.090 2.273 0.00 0.00 +0.067 C ATOM 72 C LIG 1 13.169 3.458 1.361 0.00 0.00 +0.053 A ATOM 73 C LIG 1 13.103 2.187 0.815 0.00 0.00 +0.042 A ATOM 74 S LIG 1 14.484 1.904 -0.167 0.00 0.00 -0.075 S ATOM 75 C LIG 1 15.042 3.478 0.195 0.00 0.00 +0.156 A ATOM 76 N LIG 1 14.290 4.191 1.000 0.00 0.00 -0.252 NA ENDBRANCH 65 73 ENDBRANCH 57 68 ENDBRANCH 50 61 BRANCH 55 77 ATOM 77 O LIG 1 8.721 -1.670 -4.976 0.00 0.00 -0.390 OA ATOM 78 H LIG 1 8.211 -2.300 -5.517 0.00 0.00 +0.210 HD ENDBRANCH 55 77 ENDBRANCH 49 52 BRANCH 49 79 ATOM 79 C LIG 1 3.387 -1.207 -3.185 0.00 0.00 +0.002 C ATOM 80 C LIG 1 3.381 -2.669 -3.631 0.00 0.00 +0.008 C ATOM 81 C LIG 1 3.713 -0.275 -4.357 0.00 0.00 +0.008 C ENDBRANCH 49 79 ENDBRANCH 44 49 ENDBRANCH 43 47 ENDBRANCH 42 43 ENDBRANCH 1 42 TORSDOF 18