REMARK Name = BDB022692 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.836 2.248 0.433 0.00 0.00 +0.139 C ENDROOT BRANCH 1 4 ATOM 2 C LIG 1 2.276 0.942 -1.374 0.00 0.00 +0.034 A ATOM 3 C LIG 1 1.439 1.520 -0.408 0.00 0.00 +0.028 A ATOM 4 C LIG 1 0.056 1.645 -0.624 0.00 0.00 -0.029 A ATOM 5 C LIG 1 -0.489 1.162 -1.819 0.00 0.00 +0.005 A ATOM 6 C LIG 1 0.335 0.583 -2.782 0.00 0.00 +0.002 A ATOM 7 C LIG 1 1.711 0.475 -2.561 0.00 0.00 +0.023 A BRANCH 2 9 ATOM 8 C LIG 1 4.673 0.377 -1.869 0.00 0.00 +0.220 C ATOM 9 N LIG 1 3.652 0.873 -1.071 0.00 0.00 -0.285 N ATOM 10 H LIG 1 3.923 1.259 -0.176 0.00 0.00 +0.155 HD ATOM 11 O LIG 1 4.546 -0.091 -2.995 0.00 0.00 -0.275 OA BRANCH 8 15 ATOM 12 C LIG 1 8.594 0.311 -0.048 0.00 0.00 +0.073 C ATOM 13 C LIG 1 7.438 -0.232 0.809 0.00 0.00 +0.023 C ATOM 14 C LIG 1 6.140 -0.445 0.024 0.00 0.00 +0.014 C ATOM 15 C LIG 1 6.043 0.487 -1.188 0.00 0.00 +0.075 C ATOM 16 C LIG 1 7.201 0.213 -2.166 0.00 0.00 +0.014 C ATOM 17 C LIG 1 8.503 -0.213 -1.479 0.00 0.00 +0.023 C BRANCH 12 19 ATOM 18 C LIG 1 10.378 0.680 1.615 0.00 0.00 +0.237 C ATOM 19 N LIG 1 9.879 -0.018 0.547 0.00 0.00 -0.309 N ATOM 20 H LIG 1 10.399 -0.798 0.173 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 9.837 1.658 2.116 0.00 0.00 -0.271 OA BRANCH 18 23 ATOM 22 C LIG 1 12.168 -1.036 2.050 0.00 0.00 +0.013 C ATOM 23 C LIG 1 11.686 0.210 2.140 0.00 0.00 +0.059 C ENDBRANCH 18 23 ENDBRANCH 12 19 ENDBRANCH 8 15 ENDBRANCH 2 9 ENDBRANCH 1 4 BRANCH 1 24 ATOM 24 N LIG 1 -1.317 1.214 1.319 0.00 0.00 -0.309 N ATOM 25 H LIG 1 -0.592 0.655 1.767 0.00 0.00 +0.149 HD BRANCH 24 26 ATOM 26 C LIG 1 -2.476 0.504 1.070 0.00 0.00 +0.223 A ATOM 27 N LIG 1 -2.598 -0.760 1.667 0.00 0.00 -0.183 N ATOM 28 C LIG 1 -3.707 -1.534 1.472 0.00 0.00 +0.168 A ATOM 29 C LIG 1 -3.486 -2.690 2.196 0.00 0.00 +0.019 A ATOM 30 C LIG 1 -2.197 -2.499 2.766 0.00 0.00 +0.141 A ATOM 31 N LIG 1 -4.720 -1.074 0.694 0.00 0.00 -0.175 NA ATOM 32 C LIG 1 -4.555 0.112 0.182 0.00 0.00 +0.323 A ATOM 33 N LIG 1 -1.641 -1.328 2.438 0.00 0.00 -0.170 NA ATOM 34 N LIG 1 -3.452 0.925 0.319 0.00 0.00 -0.161 NA BRANCH 29 35 ATOM 35 C LIG 1 -4.381 -3.880 2.362 0.00 0.00 +0.018 C ATOM 36 C LIG 1 -5.711 -3.510 3.022 0.00 0.00 +0.012 C ATOM 37 C LIG 1 -4.621 -4.603 1.035 0.00 0.00 +0.012 C ENDBRANCH 29 35 BRANCH 32 38 ATOM 38 O LIG 1 -5.481 0.699 -0.613 0.00 0.00 -0.456 OA BRANCH 38 39 ATOM 39 C LIG 1 -6.770 0.059 -0.727 0.00 0.00 +0.213 C ATOM 40 C LIG 1 -7.701 0.406 0.447 0.00 0.00 +0.220 C ATOM 41 F LIG 1 -6.997 0.516 1.606 0.00 0.00 -0.240 F ATOM 42 C LIG 1 -8.531 1.684 0.221 0.00 0.00 +0.124 C ATOM 43 N LIG 1 -7.904 2.616 -0.718 0.00 0.00 -0.302 NA ATOM 44 C LIG 1 -8.618 3.885 -0.797 0.00 0.00 +0.105 C ATOM 45 C LIG 1 -7.681 2.034 -2.045 0.00 0.00 +0.088 C ATOM 46 C LIG 1 -7.410 0.523 -2.035 0.00 0.00 +0.063 C ENDBRANCH 38 39 ENDBRANCH 32 38 ENDBRANCH 24 26 ENDBRANCH 1 24 TORSDOF 10