REMARK Name = BDB064386 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.400 3.034 0.677 0.00 0.00 +0.019 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -2.676 2.670 2.137 0.00 0.00 +0.104 C BRANCH 2 4 ATOM 3 C LIG 1 -4.915 1.653 2.222 0.00 0.00 +0.215 C ATOM 4 N LIG 1 -3.545 1.518 2.271 0.00 0.00 -0.315 N ATOM 5 H LIG 1 -3.165 0.612 2.023 0.00 0.00 +0.149 HD ATOM 6 O LIG 1 -5.491 2.736 2.135 0.00 0.00 -0.276 OA BRANCH 3 7 ATOM 7 C LIG 1 -5.675 0.351 2.327 0.00 0.00 +0.130 C BRANCH 7 15 ATOM 8 C LIG 1 -11.322 1.176 -3.009 0.00 0.00 +0.052 C ATOM 9 C LIG 1 -10.192 0.612 -2.207 0.00 0.00 -0.008 A ATOM 10 C LIG 1 -10.216 0.117 -0.909 0.00 0.00 -0.029 A ATOM 11 C LIG 1 -11.449 0.104 -0.054 0.00 0.00 +0.045 C ATOM 12 C LIG 1 -8.907 -0.373 -0.500 0.00 0.00 +0.035 A ATOM 13 C LIG 1 -8.599 -1.115 0.736 0.00 0.00 +0.076 C ATOM 14 N LIG 1 -7.574 -0.872 1.478 0.00 0.00 -0.271 NA ATOM 15 C LIG 1 -6.641 0.211 1.149 0.00 0.00 +0.183 C ATOM 16 C LIG 1 -5.915 -0.111 -0.119 0.00 0.00 +0.163 A ATOM 17 N LIG 1 -6.574 -0.182 -1.335 0.00 0.00 -0.275 N ATOM 18 C LIG 1 -5.548 -0.336 -2.259 0.00 0.00 +0.135 A ATOM 19 C LIG 1 -5.701 -0.515 -3.722 0.00 0.00 +0.088 C ATOM 20 N LIG 1 -4.391 -0.394 -1.629 0.00 0.00 -0.134 NA ATOM 21 N LIG 1 -4.619 -0.261 -0.292 0.00 0.00 -0.132 NA ATOM 22 C LIG 1 -7.963 -0.067 -1.468 0.00 0.00 +0.097 A ATOM 23 S LIG 1 -8.628 0.561 -2.884 0.00 0.00 -0.075 S BRANCH 13 24 ATOM 24 C LIG 1 -9.494 -2.246 1.135 0.00 0.00 +0.001 A ATOM 25 C LIG 1 -9.663 -2.526 2.499 0.00 0.00 +0.011 A ATOM 26 C LIG 1 -10.477 -3.587 2.905 0.00 0.00 +0.020 A ATOM 27 C LIG 1 -11.111 -4.377 1.948 0.00 0.00 +0.041 A ATOM 28 CL LIG 1 -12.112 -5.684 2.446 0.00 0.00 -0.084 Cl ATOM 29 C LIG 1 -10.934 -4.120 0.589 0.00 0.00 +0.020 A ATOM 30 C LIG 1 -10.121 -3.058 0.179 0.00 0.00 +0.011 A ENDBRANCH 13 24 ENDBRANCH 7 15 ENDBRANCH 3 7 ENDBRANCH 2 4 ENDBRANCH 1 2 BRANCH 1 31 ATOM 31 C LIG 1 -1.054 2.516 0.157 0.00 0.00 +0.002 C BRANCH 31 32 ATOM 32 C LIG 1 -0.951 0.992 0.093 0.00 0.00 +0.001 C BRANCH 32 33 ATOM 33 C LIG 1 0.360 0.515 -0.550 0.00 0.00 +0.015 C BRANCH 33 34 ATOM 34 C LIG 1 1.585 0.760 0.346 0.00 0.00 +0.084 C BRANCH 34 35 ATOM 35 N LIG 1 2.839 0.269 -0.253 0.00 0.00 -0.302 NA ATOM 36 C LIG 1 3.934 0.223 0.728 0.00 0.00 +0.085 C ATOM 37 C LIG 1 4.786 1.490 0.762 0.00 0.00 +0.023 C ATOM 38 C LIG 1 5.396 1.815 -0.616 0.00 0.00 +0.021 C ATOM 39 C LIG 1 4.686 1.060 -1.753 0.00 0.00 +0.023 C ATOM 40 C LIG 1 3.181 0.998 -1.486 0.00 0.00 +0.085 C BRANCH 38 41 ATOM 41 C LIG 1 6.906 1.617 -0.640 0.00 0.00 -0.044 A ATOM 42 C LIG 1 7.480 0.333 -0.559 0.00 0.00 +0.009 A ATOM 43 C LIG 1 8.860 0.217 -0.581 0.00 0.00 -0.018 A ATOM 44 C LIG 1 9.714 -1.008 -0.515 0.00 0.00 +0.144 C ATOM 45 N LIG 1 11.062 -0.457 -0.601 0.00 0.00 -0.282 N ATOM 46 C LIG 1 11.063 0.928 -0.649 0.00 0.00 +0.248 C ATOM 47 O LIG 1 12.023 1.676 -0.637 0.00 0.00 -0.270 OA ATOM 48 C LIG 1 9.660 1.353 -0.672 0.00 0.00 +0.042 A ATOM 49 C LIG 1 9.140 2.629 -0.740 0.00 0.00 +0.013 A ATOM 50 C LIG 1 7.749 2.755 -0.725 0.00 0.00 +0.004 A BRANCH 45 51 ATOM 51 C LIG 1 12.277 -1.231 -0.361 0.00 0.00 +0.163 C ATOM 52 C LIG 1 12.270 -2.644 -0.969 0.00 0.00 +0.240 C ATOM 53 O LIG 1 11.541 -2.997 -1.893 0.00 0.00 -0.273 OA ATOM 54 N LIG 1 13.186 -3.527 -0.443 0.00 0.00 -0.255 N ATOM 55 H LIG 1 13.166 -4.458 -0.839 0.00 0.00 +0.158 HD ATOM 56 C LIG 1 13.885 -3.402 0.731 0.00 0.00 +0.219 C ATOM 57 O LIG 1 14.489 -4.356 1.212 0.00 0.00 -0.275 OA ATOM 58 C LIG 1 13.896 -2.033 1.363 0.00 0.00 +0.098 C ATOM 59 C LIG 1 12.577 -1.315 1.137 0.00 0.00 +0.041 C ENDBRANCH 45 51 ENDBRANCH 38 41 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 1 31 TORSDOF 12