REMARK Name = BDB064395 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.319 2.375 3.284 0.00 0.00 +0.103 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -1.758 1.993 1.932 0.00 0.00 -0.298 NA ATOM 3 C LIG 1 -1.172 0.696 1.516 0.00 0.00 +0.104 C ATOM 4 C LIG 1 -0.018 1.448 0.805 0.00 0.00 +0.085 C ATOM 5 C LIG 1 -0.953 2.680 0.897 0.00 0.00 +0.104 C BRANCH 4 6 ATOM 6 N LIG 1 0.126 1.001 -0.600 0.00 0.00 -0.297 NA ATOM 7 C LIG 1 0.967 1.933 -1.369 0.00 0.00 +0.085 C ATOM 8 C LIG 1 2.451 1.908 -0.994 0.00 0.00 +0.023 C ATOM 9 C LIG 1 3.016 0.482 -1.063 0.00 0.00 +0.021 C ATOM 10 C LIG 1 2.136 -0.489 -0.263 0.00 0.00 +0.023 C ATOM 11 C LIG 1 0.667 -0.366 -0.671 0.00 0.00 +0.085 C BRANCH 9 12 ATOM 12 C LIG 1 4.472 0.429 -0.625 0.00 0.00 -0.044 A ATOM 13 C LIG 1 5.463 0.058 -1.554 0.00 0.00 +0.009 A ATOM 14 C LIG 1 6.785 0.021 -1.141 0.00 0.00 -0.018 A ATOM 15 C LIG 1 8.019 -0.303 -1.913 0.00 0.00 +0.144 C ATOM 16 N LIG 1 9.059 -0.252 -0.895 0.00 0.00 -0.282 N ATOM 17 C LIG 1 8.574 0.225 0.315 0.00 0.00 +0.248 C ATOM 18 O LIG 1 9.196 0.518 1.317 0.00 0.00 -0.270 OA ATOM 19 C LIG 1 7.120 0.344 0.171 0.00 0.00 +0.042 A ATOM 20 C LIG 1 6.182 0.721 1.110 0.00 0.00 +0.013 A ATOM 21 C LIG 1 4.847 0.760 0.702 0.00 0.00 +0.004 A BRANCH 16 22 ATOM 22 C LIG 1 10.474 -0.290 -1.250 0.00 0.00 +0.163 C ATOM 23 C LIG 1 11.010 1.124 -1.528 0.00 0.00 +0.240 C ATOM 24 O LIG 1 10.323 2.029 -2.001 0.00 0.00 -0.273 OA ATOM 25 N LIG 1 12.358 1.311 -1.328 0.00 0.00 -0.255 N ATOM 26 H LIG 1 12.708 2.240 -1.515 0.00 0.00 +0.158 HD ATOM 27 C LIG 1 13.290 0.386 -0.927 0.00 0.00 +0.219 C ATOM 28 O LIG 1 14.478 0.683 -0.838 0.00 0.00 -0.275 OA ATOM 29 C LIG 1 12.789 -1.018 -0.692 0.00 0.00 +0.098 C ATOM 30 C LIG 1 11.344 -1.010 -0.220 0.00 0.00 +0.041 C ENDBRANCH 16 22 ENDBRANCH 9 12 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 31 ATOM 31 C LIG 1 -2.028 1.599 4.416 0.00 0.00 +0.119 C BRANCH 31 33 ATOM 32 C LIG 1 -4.106 0.441 3.743 0.00 0.00 +0.216 C ATOM 33 N LIG 1 -3.472 1.554 4.263 0.00 0.00 -0.314 N ATOM 34 H LIG 1 -3.960 2.438 4.202 0.00 0.00 +0.149 HD ATOM 35 O LIG 1 -3.541 -0.633 3.560 0.00 0.00 -0.276 OA BRANCH 32 36 ATOM 36 C LIG 1 -5.591 0.646 3.530 0.00 0.00 +0.130 C BRANCH 36 44 ATOM 37 C LIG 1 -7.001 -5.122 -1.555 0.00 0.00 +0.052 C ATOM 38 C LIG 1 -7.041 -3.805 -0.849 0.00 0.00 -0.008 A ATOM 39 C LIG 1 -6.083 -2.801 -0.839 0.00 0.00 -0.029 A ATOM 40 C LIG 1 -4.766 -2.905 -1.550 0.00 0.00 +0.045 C ATOM 41 C LIG 1 -6.521 -1.653 -0.055 0.00 0.00 +0.035 A ATOM 42 C LIG 1 -5.842 -0.348 0.035 0.00 0.00 +0.076 C ATOM 43 N LIG 1 -5.684 0.297 1.138 0.00 0.00 -0.271 NA ATOM 44 C LIG 1 -6.123 -0.263 2.418 0.00 0.00 +0.183 C ATOM 45 C LIG 1 -7.618 -0.336 2.445 0.00 0.00 +0.163 A ATOM 46 N LIG 1 -8.317 -1.181 1.596 0.00 0.00 -0.275 N ATOM 47 C LIG 1 -9.632 -1.081 2.037 0.00 0.00 +0.135 A ATOM 48 C LIG 1 -10.813 -1.748 1.442 0.00 0.00 +0.088 C ATOM 49 N LIG 1 -9.699 -0.220 3.033 0.00 0.00 -0.134 NA ATOM 50 N LIG 1 -8.444 0.250 3.285 0.00 0.00 -0.132 NA ATOM 51 C LIG 1 -7.710 -1.946 0.592 0.00 0.00 +0.097 A ATOM 52 S LIG 1 -8.390 -3.415 0.120 0.00 0.00 -0.075 S BRANCH 42 53 ATOM 53 C LIG 1 -5.350 0.292 -1.223 0.00 0.00 +0.001 A ATOM 54 C LIG 1 -4.188 1.071 -1.172 0.00 0.00 +0.011 A ATOM 55 C LIG 1 -3.693 1.677 -2.329 0.00 0.00 +0.020 A ATOM 56 C LIG 1 -4.374 1.522 -3.534 0.00 0.00 +0.041 A ATOM 57 CL LIG 1 -3.766 2.267 -4.961 0.00 0.00 -0.084 Cl ATOM 58 C LIG 1 -5.548 0.771 -3.591 0.00 0.00 +0.020 A ATOM 59 C LIG 1 -6.041 0.158 -2.435 0.00 0.00 +0.011 A ENDBRANCH 42 53 ENDBRANCH 36 44 ENDBRANCH 32 36 ENDBRANCH 31 33 ENDBRANCH 1 31 TORSDOF 9