REMARK Name = BDB062787 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.459 0.256 1.978 0.00 0.00 +0.060 A ATOM 2 C LIG 1 -0.772 0.017 3.351 0.00 0.00 +0.007 A ATOM 3 C LIG 1 -2.138 -0.001 3.741 0.00 0.00 +0.007 A ATOM 4 C LIG 1 -2.463 -0.230 5.098 0.00 0.00 +0.010 A ATOM 5 C LIG 1 -1.478 -0.424 6.062 0.00 0.00 +0.001 A ATOM 6 C LIG 1 -0.146 -0.412 5.690 0.00 0.00 +0.001 A ATOM 7 C LIG 1 -3.145 0.204 2.770 0.00 0.00 +0.060 A ATOM 8 C LIG 1 -2.807 0.466 1.438 0.00 0.00 +0.027 A ATOM 9 C LIG 1 0.201 -0.195 4.356 0.00 0.00 +0.010 A ATOM 10 C LIG 1 -1.480 0.470 1.046 0.00 0.00 +0.027 A ENDROOT BRANCH 1 11 ATOM 11 N LIG 1 0.876 0.279 1.417 0.00 0.00 -0.194 N BRANCH 11 12 ATOM 12 S LIG 1 1.623 -1.252 1.281 0.00 0.00 +0.075 S ATOM 13 O LIG 1 0.630 -2.247 0.934 0.00 0.00 -0.150 OA ATOM 14 O LIG 1 2.521 -1.435 2.402 0.00 0.00 -0.150 OA BRANCH 12 18 ATOM 15 C LIG 1 4.209 -0.749 -2.477 0.00 0.00 +0.033 A ATOM 16 C LIG 1 2.814 -0.878 -2.575 0.00 0.00 +0.025 A ATOM 17 C LIG 1 2.028 -1.019 -1.427 0.00 0.00 +0.030 A ATOM 18 C LIG 1 2.634 -1.034 -0.171 0.00 0.00 +0.109 A ATOM 19 C LIG 1 4.021 -0.922 -0.057 0.00 0.00 +0.030 A ATOM 20 C LIG 1 4.800 -0.774 -1.211 0.00 0.00 +0.025 A BRANCH 15 22 ATOM 21 C LIG 1 6.300 -0.487 -3.835 0.00 0.00 +0.217 C ATOM 22 N LIG 1 4.931 -0.622 -3.682 0.00 0.00 -0.285 N ATOM 23 H LIG 1 4.378 -0.632 -4.531 0.00 0.00 +0.155 HD ATOM 24 O LIG 1 7.129 -0.424 -2.929 0.00 0.00 -0.275 OA BRANCH 21 25 ATOM 25 C LIG 1 6.730 -0.480 -5.291 0.00 0.00 +0.096 C BRANCH 25 26 ATOM 26 C LIG 1 7.772 0.598 -5.585 0.00 0.00 +0.009 C BRANCH 26 28 ATOM 27 C LIG 1 8.173 3.053 -5.980 0.00 0.00 +0.004 C ATOM 28 C LIG 1 7.162 2.000 -5.553 0.00 0.00 -0.003 C ENDBRANCH 26 28 ENDBRANCH 25 26 ENDBRANCH 21 25 ENDBRANCH 15 22 ENDBRANCH 12 18 ENDBRANCH 11 12 BRANCH 11 29 ATOM 29 C LIG 1 1.766 1.400 1.834 0.00 0.00 +0.227 C BRANCH 29 30 ATOM 30 C LIG 1 1.278 2.740 1.311 0.00 0.00 +0.230 C ATOM 31 O LIG 1 1.250 3.749 2.017 0.00 0.00 -0.274 OA ATOM 32 N LIG 1 0.971 2.804 -0.019 0.00 0.00 -0.328 N ATOM 33 H LIG 1 0.618 3.681 -0.379 0.00 0.00 +0.145 HD ATOM 34 H LIG 1 0.855 1.962 -0.571 0.00 0.00 +0.145 HD ENDBRANCH 29 30 ENDBRANCH 11 29 ENDBRANCH 1 11 BRANCH 7 35 ATOM 35 N LIG 1 -4.537 0.208 3.106 0.00 0.00 -0.194 N BRANCH 35 36 ATOM 36 S LIG 1 -5.437 -1.223 2.992 0.00 0.00 +0.075 S ATOM 37 O LIG 1 -6.843 -0.931 3.181 0.00 0.00 -0.150 OA ATOM 38 O LIG 1 -4.783 -2.271 3.749 0.00 0.00 -0.150 OA BRANCH 36 39 ATOM 39 C LIG 1 -5.281 -1.670 1.267 0.00 0.00 +0.109 A ATOM 40 C LIG 1 -4.370 -2.657 0.884 0.00 0.00 +0.032 A ATOM 41 C LIG 1 -4.279 -3.026 -0.459 0.00 0.00 +0.047 A ATOM 42 C LIG 1 -5.100 -2.429 -1.421 0.00 0.00 +0.120 A ATOM 43 C LIG 1 -6.006 -1.439 -1.029 0.00 0.00 +0.047 A ATOM 44 C LIG 1 -6.106 -1.062 0.314 0.00 0.00 +0.032 A BRANCH 42 45 ATOM 45 O LIG 1 -4.922 -2.881 -2.700 0.00 0.00 -0.495 OA ATOM 46 C LIG 1 -5.951 -2.557 -3.628 0.00 0.00 +0.277 C ENDBRANCH 42 45 ENDBRANCH 36 39 ENDBRANCH 35 36 BRANCH 35 47 ATOM 47 C LIG 1 -5.242 1.489 3.249 0.00 0.00 +0.227 C BRANCH 47 48 ATOM 48 C LIG 1 -5.781 1.686 4.660 0.00 0.00 +0.230 C ATOM 49 O LIG 1 -6.006 0.777 5.459 0.00 0.00 -0.274 OA ATOM 50 N LIG 1 -6.035 2.982 5.017 0.00 0.00 -0.328 N ATOM 51 H LIG 1 -6.420 3.139 5.942 0.00 0.00 +0.145 HD ATOM 52 H LIG 1 -5.932 3.773 4.397 0.00 0.00 +0.145 HD ENDBRANCH 47 48 ENDBRANCH 35 47 ENDBRANCH 7 35 TORSDOF 15