REMARK Name = BDB060886 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.002 -0.289 -1.890 0.00 0.00 +0.239 C ATOM 2 N LIG 1 0.300 0.135 -2.995 0.00 0.00 -0.288 N ATOM 3 C LIG 1 -0.844 1.053 -2.877 0.00 0.00 +0.162 C ATOM 4 C LIG 1 -0.935 1.704 -4.258 0.00 0.00 +0.033 C ATOM 5 C LIG 1 -0.432 0.606 -5.187 0.00 0.00 +0.021 C ATOM 6 C LIG 1 0.698 -0.021 -4.388 0.00 0.00 +0.109 C ATOM 7 O LIG 1 0.681 0.072 -0.751 0.00 0.00 -0.273 OA ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 -2.137 0.288 -2.503 0.00 0.00 +0.234 C ATOM 9 N LIG 1 -2.015 -0.523 -1.393 0.00 0.00 -0.302 N ATOM 10 H LIG 1 -1.267 -0.271 -0.745 0.00 0.00 +0.150 HD ATOM 11 O LIG 1 -3.208 0.447 -3.084 0.00 0.00 -0.274 OA BRANCH 9 12 ATOM 12 C LIG 1 -3.180 -1.196 -0.834 0.00 0.00 +0.159 C BRANCH 12 13 ATOM 13 C LIG 1 -3.919 -0.191 0.072 0.00 0.00 +0.234 C ATOM 14 N LIG 1 -5.276 -0.103 -0.160 0.00 0.00 -0.302 N ATOM 15 H LIG 1 -5.707 -0.787 -0.775 0.00 0.00 +0.150 HD ATOM 16 O LIG 1 -3.346 0.463 0.942 0.00 0.00 -0.274 OA BRANCH 14 17 ATOM 17 C LIG 1 -6.153 0.649 0.741 0.00 0.00 +0.163 C BRANCH 17 18 ATOM 18 C LIG 1 -6.641 -0.332 1.830 0.00 0.00 +0.231 C ATOM 19 O LIG 1 -6.617 -1.558 1.698 0.00 0.00 -0.274 OA ATOM 20 N LIG 1 -7.126 0.219 2.978 0.00 0.00 -0.328 N ATOM 21 H LIG 1 -7.301 1.213 3.075 0.00 0.00 +0.145 HD ATOM 22 H LIG 1 -7.503 -0.396 3.687 0.00 0.00 +0.145 HD ENDBRANCH 17 18 BRANCH 17 23 ATOM 23 C LIG 1 -7.330 1.249 -0.042 0.00 0.00 +0.067 C BRANCH 23 24 ATOM 24 C LIG 1 -8.150 2.244 0.746 0.00 0.00 -0.045 A ATOM 25 C LIG 1 -7.600 3.474 1.131 0.00 0.00 +0.004 A ATOM 26 C LIG 1 -8.351 4.378 1.884 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -9.658 4.065 2.253 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -10.217 2.848 1.866 0.00 0.00 +0.000 A ATOM 29 C LIG 1 -9.469 1.941 1.115 0.00 0.00 +0.004 A ENDBRANCH 23 24 ENDBRANCH 17 23 ENDBRANCH 14 17 ENDBRANCH 12 13 BRANCH 12 30 ATOM 30 C LIG 1 -2.733 -2.426 -0.026 0.00 0.00 +0.043 C BRANCH 30 31 ATOM 31 C LIG 1 -3.876 -3.215 0.619 0.00 0.00 +0.123 C BRANCH 31 32 ATOM 32 C LIG 1 -4.889 -3.652 -0.407 0.00 0.00 +0.305 C ATOM 33 O LIG 1 -4.596 -4.272 -1.419 0.00 0.00 -0.251 OA BRANCH 32 34 ATOM 34 O LIG 1 -6.147 -3.243 -0.155 0.00 0.00 -0.481 OA ATOM 35 H LIG 1 -6.286 -2.772 0.709 0.00 0.00 +0.295 HD ENDBRANCH 32 34 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 12 30 ENDBRANCH 9 12 ENDBRANCH 3 8 BRANCH 1 36 ATOM 36 C LIG 1 2.159 -1.281 -2.088 0.00 0.00 +0.187 C BRANCH 36 38 ATOM 37 C LIG 1 4.516 -1.289 -1.334 0.00 0.00 +0.234 C ATOM 38 N LIG 1 3.216 -0.878 -1.147 0.00 0.00 -0.300 N ATOM 39 H LIG 1 2.900 -0.599 -0.223 0.00 0.00 +0.150 HD ATOM 40 O LIG 1 4.873 -1.847 -2.372 0.00 0.00 -0.274 OA BRANCH 37 41 ATOM 41 C LIG 1 5.478 -0.967 -0.176 0.00 0.00 +0.163 C BRANCH 41 44 ATOM 42 C LIG 1 6.148 -3.275 1.612 0.00 0.00 +0.109 C ATOM 43 C LIG 1 6.890 -3.005 0.333 0.00 0.00 +0.211 C ATOM 44 N LIG 1 6.657 -1.828 -0.316 0.00 0.00 -0.304 N ATOM 45 H LIG 1 7.101 -1.826 -1.230 0.00 0.00 +0.149 HD ATOM 46 O LIG 1 7.717 -3.793 -0.121 0.00 0.00 -0.276 OA ENDBRANCH 41 44 BRANCH 41 47 ATOM 47 C LIG 1 5.857 0.521 -0.229 0.00 0.00 +0.067 C BRANCH 47 48 ATOM 48 C LIG 1 6.490 1.001 1.058 0.00 0.00 -0.045 A ATOM 49 C LIG 1 5.715 1.651 2.030 0.00 0.00 +0.007 A ATOM 50 C LIG 1 6.291 2.066 3.231 0.00 0.00 +0.046 A ATOM 51 C LIG 1 7.644 1.840 3.457 0.00 0.00 +0.132 A ATOM 52 C LIG 1 8.423 1.170 2.520 0.00 0.00 +0.046 A ATOM 53 C LIG 1 7.848 0.761 1.317 0.00 0.00 +0.007 A BRANCH 51 54 ATOM 54 O LIG 1 8.204 2.252 4.630 0.00 0.00 -0.404 OA BRANCH 54 55 ATOM 55 P LIG 1 8.916 3.689 4.768 0.00 0.00 +0.528 P ATOM 56 O LIG 1 9.457 3.997 6.125 0.00 0.00 -0.216 OA BRANCH 55 57 ATOM 57 O LIG 1 7.843 4.761 4.253 0.00 0.00 -0.293 OA ATOM 58 H LIG 1 7.480 4.594 3.370 0.00 0.00 +0.223 HD ENDBRANCH 55 57 BRANCH 55 59 ATOM 59 O LIG 1 10.024 3.751 3.614 0.00 0.00 -0.293 OA ATOM 60 H LIG 1 9.708 3.570 2.715 0.00 0.00 +0.223 HD ENDBRANCH 55 59 ENDBRANCH 54 55 ENDBRANCH 51 54 ENDBRANCH 47 48 ENDBRANCH 41 47 ENDBRANCH 37 41 ENDBRANCH 36 38 BRANCH 36 61 ATOM 61 C LIG 1 1.664 -2.720 -1.782 0.00 0.00 +0.141 C ATOM 62 C LIG 1 0.769 -3.296 -2.871 0.00 0.00 +0.040 C BRANCH 61 63 ATOM 63 O LIG 1 2.758 -3.631 -1.604 0.00 0.00 -0.390 OA ATOM 64 H LIG 1 3.455 -3.404 -2.255 0.00 0.00 +0.210 HD ENDBRANCH 61 63 ENDBRANCH 36 61 ENDBRANCH 1 36 TORSDOF 23