REMARK Name = BDB028036 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -5.452 2.970 0.902 0.00 0.00 +0.020 A ATOM 2 C LIG 1 -4.132 2.873 0.509 0.00 0.00 +0.116 A ATOM 3 N LIG 1 -3.554 4.079 0.788 0.00 0.00 -0.271 N ATOM 4 N LIG 1 -4.411 4.970 1.318 0.00 0.00 -0.179 NA ATOM 5 C LIG 1 -5.561 4.294 1.391 0.00 0.00 +0.142 A ENDROOT BRANCH 1 17 ATOM 6 C LIG 1 -10.072 -1.504 3.068 0.00 0.00 +0.088 C ATOM 7 C LIG 1 -10.203 -1.685 1.603 0.00 0.00 +0.135 A ATOM 8 N LIG 1 -9.348 -1.186 0.631 0.00 0.00 -0.281 N ATOM 9 C LIG 1 -8.316 -0.215 0.717 0.00 0.00 +0.059 A ATOM 10 C LIG 1 -7.218 -0.205 -0.166 0.00 0.00 +0.025 A ATOM 11 C LIG 1 -6.869 -1.303 -1.136 0.00 0.00 +0.076 C ATOM 12 N LIG 1 -7.697 -1.877 -1.955 0.00 0.00 -0.268 NA ATOM 13 C LIG 1 -9.114 -1.530 -1.904 0.00 0.00 +0.122 C ATOM 14 C LIG 1 -9.901 -1.795 -3.160 0.00 0.00 +0.041 C ATOM 15 C LIG 1 -9.579 -0.384 -2.763 0.00 0.00 +0.041 C ATOM 16 C LIG 1 -6.306 0.870 -0.115 0.00 0.00 +0.020 A ATOM 17 C LIG 1 -6.426 1.895 0.831 0.00 0.00 -0.014 A ATOM 18 C LIG 1 -7.504 1.857 1.716 0.00 0.00 +0.010 A ATOM 19 C LIG 1 -8.443 0.822 1.656 0.00 0.00 +0.027 A ATOM 20 C LIG 1 -9.785 -1.769 -0.531 0.00 0.00 +0.166 A ATOM 21 N LIG 1 -10.849 -2.505 -0.311 0.00 0.00 -0.131 NA ATOM 22 N LIG 1 -11.115 -2.447 1.030 0.00 0.00 -0.134 NA BRANCH 11 23 ATOM 23 C LIG 1 -5.445 -1.776 -1.190 0.00 0.00 +0.001 A ATOM 24 C LIG 1 -4.889 -2.113 -2.432 0.00 0.00 +0.011 A ATOM 25 C LIG 1 -3.560 -2.539 -2.513 0.00 0.00 +0.020 A ATOM 26 C LIG 1 -2.793 -2.638 -1.353 0.00 0.00 +0.041 A ATOM 27 CL LIG 1 -1.152 -3.148 -1.453 0.00 0.00 -0.084 Cl ATOM 28 C LIG 1 -3.346 -2.327 -0.110 0.00 0.00 +0.020 A ATOM 29 C LIG 1 -4.675 -1.901 -0.026 0.00 0.00 +0.011 A ENDBRANCH 11 23 ENDBRANCH 1 17 BRANCH 3 30 ATOM 30 C LIG 1 -2.167 4.447 0.576 0.00 0.00 +0.143 C BRANCH 30 31 ATOM 31 C LIG 1 -1.352 4.520 1.868 0.00 0.00 +0.023 C BRANCH 31 32 ATOM 32 C LIG 1 -1.236 3.201 2.642 0.00 0.00 +0.002 C BRANCH 32 33 ATOM 33 C LIG 1 -0.593 2.034 1.884 0.00 0.00 +0.001 C BRANCH 33 34 ATOM 34 C LIG 1 0.839 2.326 1.425 0.00 0.00 +0.015 C BRANCH 34 35 ATOM 35 C LIG 1 1.496 1.072 0.831 0.00 0.00 +0.084 C BRANCH 35 36 ATOM 36 N LIG 1 2.842 1.352 0.320 0.00 0.00 -0.299 NA ATOM 37 C LIG 1 3.849 1.551 1.388 0.00 0.00 +0.103 C ATOM 38 C LIG 1 4.845 0.389 1.625 0.00 0.00 +0.120 C ATOM 39 N LIG 1 5.529 0.005 0.382 0.00 0.00 -0.327 N ATOM 40 C LIG 1 4.800 0.265 -0.870 0.00 0.00 +0.120 C ATOM 41 C LIG 1 3.275 0.291 -0.618 0.00 0.00 +0.103 C BRANCH 39 42 ATOM 42 C LIG 1 6.831 -0.461 0.383 0.00 0.00 +0.030 A ATOM 43 C LIG 1 7.645 -0.406 -0.753 0.00 0.00 +0.025 A ATOM 44 C LIG 1 8.974 -0.874 -0.755 0.00 0.00 +0.025 A ATOM 45 C LIG 1 9.562 -1.409 0.382 0.00 0.00 +0.028 A ATOM 46 C LIG 1 8.745 -1.491 1.516 0.00 0.00 +0.025 A ATOM 47 C LIG 1 7.419 -1.026 1.518 0.00 0.00 +0.025 A BRANCH 45 48 ATOM 48 N LIG 1 10.831 -1.948 0.471 0.00 0.00 -0.333 N ATOM 49 H LIG 1 11.229 -1.782 1.395 0.00 0.00 +0.147 HD BRANCH 48 50 ATOM 50 C LIG 1 11.878 -2.111 -0.545 0.00 0.00 +0.158 C ATOM 51 C LIG 1 12.142 -0.896 -1.431 0.00 0.00 +0.239 C ATOM 52 O LIG 1 12.532 0.185 -0.991 0.00 0.00 -0.273 OA ATOM 53 N LIG 1 11.912 -1.056 -2.778 0.00 0.00 -0.255 N ATOM 54 H LIG 1 12.083 -0.238 -3.347 0.00 0.00 +0.158 HD ATOM 55 C LIG 1 11.222 -2.068 -3.397 0.00 0.00 +0.219 C ATOM 56 O LIG 1 10.891 -1.971 -4.575 0.00 0.00 -0.275 OA ATOM 57 C LIG 1 10.813 -3.245 -2.544 0.00 0.00 +0.098 C ATOM 58 C LIG 1 11.717 -3.406 -1.338 0.00 0.00 +0.041 C ENDBRANCH 48 50 ENDBRANCH 45 48 ENDBRANCH 39 42 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 3 30 TORSDOF 12