REMARK Name = BDB019525 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.175 -4.058 -0.650 0.00 0.00 -0.206 N ATOM 2 C LIG 1 -0.301 -2.627 -0.639 0.00 0.00 +0.056 A ATOM 3 C LIG 1 -1.631 -2.257 -0.842 0.00 0.00 -0.008 A ATOM 4 C LIG 1 -1.998 -0.917 -0.801 0.00 0.00 +0.043 A ATOM 5 C LIG 1 -1.008 0.048 -0.551 0.00 0.00 +0.022 A ATOM 6 C LIG 1 0.334 -0.317 -0.309 0.00 0.00 -0.014 A ATOM 7 C LIG 1 -2.499 -3.473 -1.021 0.00 0.00 +0.038 C ATOM 8 C LIG 1 -3.340 -3.762 0.220 0.00 0.00 +0.014 C ATOM 9 C LIG 1 0.670 -1.683 -0.335 0.00 0.00 +0.033 A ATOM 10 C LIG 1 -1.443 -4.572 -1.262 0.00 0.00 +0.139 C ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 1.355 0.706 -0.033 0.00 0.00 +0.000 A ATOM 12 C LIG 1 1.500 1.844 -0.821 0.00 0.00 +0.121 A ATOM 13 N LIG 1 2.409 2.829 -0.612 0.00 0.00 -0.240 NA ATOM 14 C LIG 1 3.270 2.710 0.421 0.00 0.00 +0.121 A ATOM 15 C LIG 1 3.187 1.607 1.271 0.00 0.00 +0.044 A ATOM 16 C LIG 1 2.236 0.606 1.043 0.00 0.00 +0.013 A BRANCH 14 17 ATOM 17 N LIG 1 4.199 3.721 0.645 0.00 0.00 -0.313 N ATOM 18 C LIG 1 4.109 4.887 -0.249 0.00 0.00 +0.122 C ATOM 19 C LIG 1 5.087 5.982 0.230 0.00 0.00 +0.103 C ATOM 20 N LIG 1 6.511 5.574 0.222 0.00 0.00 -0.302 NA ATOM 21 C LIG 1 7.245 6.242 1.292 0.00 0.00 +0.105 C ATOM 22 C LIG 1 6.651 4.105 0.288 0.00 0.00 +0.103 C ATOM 23 C LIG 1 5.557 3.350 1.081 0.00 0.00 +0.122 C ENDBRANCH 14 17 ENDBRANCH 6 11 BRANCH 4 24 ATOM 24 C LIG 1 -3.403 -0.498 -1.028 0.00 0.00 +0.245 C ATOM 25 N LIG 1 -3.853 0.522 -0.220 0.00 0.00 -0.307 N ATOM 26 H LIG 1 -3.337 0.711 0.631 0.00 0.00 +0.149 HD ATOM 27 O LIG 1 -4.092 -1.053 -1.875 0.00 0.00 -0.270 OA BRANCH 25 28 ATOM 28 C LIG 1 -5.251 0.897 -0.234 0.00 0.00 +0.145 C BRANCH 28 29 ATOM 29 C LIG 1 -5.406 2.234 0.425 0.00 0.00 +0.037 A ATOM 30 C LIG 1 -5.854 2.202 1.854 0.00 0.00 +0.254 A ATOM 31 O LIG 1 -6.016 1.151 2.466 0.00 0.00 -0.268 OA ATOM 32 N LIG 1 -6.061 3.416 2.459 0.00 0.00 -0.326 N ATOM 33 H LIG 1 -6.362 3.371 3.425 0.00 0.00 +0.169 HD ATOM 34 C LIG 1 -5.856 4.631 1.856 0.00 0.00 +0.016 A ATOM 35 C LIG 1 -6.110 5.855 2.680 0.00 0.00 +0.063 C ATOM 36 C LIG 1 -5.437 4.663 0.583 0.00 0.00 +0.024 A ATOM 37 C LIG 1 -5.213 3.435 -0.166 0.00 0.00 -0.039 A ATOM 38 C LIG 1 -4.757 3.632 -1.585 0.00 0.00 +0.044 C ENDBRANCH 28 29 ENDBRANCH 25 28 ENDBRANCH 4 24 BRANCH 1 39 ATOM 39 S LIG 1 1.269 -4.732 -1.251 0.00 0.00 +0.051 S ATOM 40 O LIG 1 2.369 -4.291 -0.416 0.00 0.00 -0.154 OA ATOM 41 O LIG 1 1.298 -4.495 -2.681 0.00 0.00 -0.154 OA BRANCH 39 42 ATOM 42 C LIG 1 1.152 -6.532 -0.995 0.00 0.00 +0.110 C ATOM 43 C LIG 1 0.500 -7.302 -2.122 0.00 0.00 +0.034 C ATOM 44 C LIG 1 1.994 -7.359 -1.938 0.00 0.00 +0.034 C BRANCH 42 45 ATOM 45 C LIG 1 0.954 -6.914 0.439 0.00 0.00 +0.058 C BRANCH 45 47 ATOM 46 C LIG 1 2.600 -8.297 1.748 0.00 0.00 +0.004 C ATOM 47 C LIG 1 2.218 -7.123 1.228 0.00 0.00 -0.032 C ENDBRANCH 45 47 ENDBRANCH 42 45 ENDBRANCH 39 42 ENDBRANCH 1 39 TORSDOF 9