REMARK Name = BDB039533 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.564 -2.009 0.289 0.00 0.00 -0.298 NA ATOM 2 C LIG 1 1.885 -1.509 -0.916 0.00 0.00 +0.086 C ATOM 3 C LIG 1 0.641 -0.690 -0.560 0.00 0.00 +0.030 C ATOM 4 C LIG 1 -0.323 -1.462 0.358 0.00 0.00 +0.036 C ATOM 5 C LIG 1 -1.495 -0.606 0.730 0.00 0.00 +0.004 A ATOM 6 C LIG 1 -1.576 0.450 1.643 0.00 0.00 +0.008 A ATOM 7 C LIG 1 -2.783 1.147 1.766 0.00 0.00 +0.014 A ATOM 8 C LIG 1 -3.846 0.757 0.960 0.00 0.00 +0.045 A ATOM 9 C LIG 1 -5.200 1.317 0.878 0.00 0.00 +0.248 C ATOM 10 O LIG 1 -5.582 2.294 1.492 0.00 0.00 -0.270 OA ATOM 11 N LIG 1 -5.906 0.534 -0.025 0.00 0.00 -0.281 N ATOM 12 C LIG 1 -5.046 -0.440 -0.689 0.00 0.00 +0.148 C ATOM 13 C LIG 1 -3.766 -0.288 0.044 0.00 0.00 +0.024 A ATOM 14 C LIG 1 -2.586 -0.969 -0.056 0.00 0.00 +0.130 A ATOM 15 O LIG 1 -2.341 -2.006 -0.909 0.00 0.00 -0.490 OA ATOM 16 C LIG 1 -1.100 -2.563 -0.408 0.00 0.00 +0.240 C ATOM 17 C LIG 1 0.447 -2.033 1.554 0.00 0.00 +0.030 C ATOM 18 C LIG 1 1.667 -2.837 1.105 0.00 0.00 +0.086 C ENDROOT BRANCH 11 19 ATOM 19 C LIG 1 -7.217 0.877 -0.563 0.00 0.00 +0.163 C ATOM 20 C LIG 1 -7.119 2.022 -1.583 0.00 0.00 +0.240 C ATOM 21 O LIG 1 -6.138 2.211 -2.302 0.00 0.00 -0.273 OA ATOM 22 N LIG 1 -8.255 2.781 -1.749 0.00 0.00 -0.255 N ATOM 23 H LIG 1 -8.199 3.511 -2.445 0.00 0.00 +0.158 HD ATOM 24 C LIG 1 -9.483 2.600 -1.163 0.00 0.00 +0.219 C ATOM 25 O LIG 1 -10.453 3.270 -1.507 0.00 0.00 -0.275 OA ATOM 26 C LIG 1 -9.595 1.483 -0.152 0.00 0.00 +0.098 C ATOM 27 C LIG 1 -8.255 1.203 0.511 0.00 0.00 +0.041 C ENDBRANCH 11 19 BRANCH 1 28 ATOM 28 C LIG 1 3.784 -2.765 -0.052 0.00 0.00 +0.119 C BRANCH 28 31 ATOM 29 C LIG 1 6.388 0.023 -0.406 0.00 0.00 -0.015 A ATOM 30 C LIG 1 5.357 -0.784 0.096 0.00 0.00 +0.013 A ATOM 31 C LIG 1 4.888 -1.899 -0.621 0.00 0.00 -0.033 A ATOM 32 C LIG 1 5.476 -2.209 -1.854 0.00 0.00 +0.005 A ATOM 33 C LIG 1 6.502 -1.414 -2.363 0.00 0.00 +0.001 A ATOM 34 C LIG 1 6.954 -0.304 -1.644 0.00 0.00 +0.008 A BRANCH 29 39 ATOM 35 C LIG 1 9.215 3.655 1.466 0.00 0.00 +0.172 C ATOM 36 N LIG 1 8.111 2.776 1.170 0.00 0.00 -0.274 N ATOM 37 N LIG 1 6.932 2.963 1.788 0.00 0.00 -0.179 NA ATOM 38 C LIG 1 6.162 1.992 1.290 0.00 0.00 +0.142 A ATOM 39 C LIG 1 6.841 1.179 0.350 0.00 0.00 +0.020 A ATOM 40 C LIG 1 8.109 1.722 0.302 0.00 0.00 +0.116 A ENDBRANCH 29 39 ENDBRANCH 28 31 ENDBRANCH 1 28 TORSDOF 4