REMARK Name = BDB044880 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.465 -1.290 1.152 0.00 0.00 +0.164 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 2.784 -0.772 0.474 0.00 0.00 +0.234 C ATOM 3 N LIG 1 1.823 -0.849 1.463 0.00 0.00 -0.302 N ATOM 4 H LIG 1 1.953 -0.289 2.294 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 2.585 -1.169 -0.673 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 4.118 -0.140 0.927 0.00 0.00 +0.163 C BRANCH 6 7 ATOM 7 N LIG 1 5.180 -0.575 0.023 0.00 0.00 -0.304 N ATOM 8 H LIG 1 5.043 -0.310 -0.948 0.00 0.00 +0.149 HD ATOM 9 C LIG 1 5.825 -1.778 0.235 0.00 0.00 +0.215 C ATOM 10 O LIG 1 5.700 -2.420 1.271 0.00 0.00 -0.276 OA BRANCH 9 11 ATOM 11 C LIG 1 6.698 -2.184 -0.942 0.00 0.00 +0.117 C BRANCH 11 12 ATOM 12 C LIG 1 7.451 -3.523 -0.808 0.00 0.00 +0.019 C ATOM 13 C LIG 1 8.470 -3.501 0.341 0.00 0.00 +0.027 C ATOM 14 C LIG 1 6.497 -4.718 -0.666 0.00 0.00 +0.027 C BRANCH 12 15 ATOM 15 N LIG 1 8.222 -3.713 -2.059 0.00 0.00 -0.325 NA ATOM 16 H LIG 1 8.757 -4.581 -2.000 0.00 0.00 +0.119 HD ATOM 17 H LIG 1 7.582 -3.838 -2.843 0.00 0.00 +0.119 HD ENDBRANCH 12 15 ENDBRANCH 11 12 ENDBRANCH 9 11 ENDBRANCH 6 7 BRANCH 6 18 ATOM 18 C LIG 1 4.015 1.391 1.036 0.00 0.00 +0.067 C BRANCH 18 22 ATOM 19 C LIG 1 3.909 3.492 -2.749 0.00 0.00 +0.120 A ATOM 20 C LIG 1 5.124 3.261 -2.105 0.00 0.00 +0.046 A ATOM 21 C LIG 1 5.153 2.586 -0.879 0.00 0.00 +0.007 A ATOM 22 C LIG 1 3.970 2.131 -0.282 0.00 0.00 -0.045 A ATOM 23 C LIG 1 2.756 2.365 -0.933 0.00 0.00 +0.007 A ATOM 24 C LIG 1 2.729 3.041 -2.156 0.00 0.00 +0.046 A BRANCH 19 26 ATOM 25 C LIG 1 4.913 4.642 -4.570 0.00 0.00 +0.277 C ATOM 26 O LIG 1 3.742 4.132 -3.946 0.00 0.00 -0.495 OA ENDBRANCH 19 26 ENDBRANCH 18 22 ENDBRANCH 6 18 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 27 ATOM 27 C LIG 1 -0.413 -0.099 0.711 0.00 0.00 +0.234 C ATOM 28 N LIG 1 -1.610 -0.462 0.124 0.00 0.00 -0.308 N ATOM 29 H LIG 1 -1.651 -1.391 -0.280 0.00 0.00 +0.149 HD ATOM 30 O LIG 1 -0.095 1.068 0.925 0.00 0.00 -0.274 OA BRANCH 28 31 ATOM 31 C LIG 1 -2.586 0.523 -0.384 0.00 0.00 +0.104 C BRANCH 31 32 ATOM 32 C LIG 1 -3.152 1.419 0.761 0.00 0.00 +0.163 C BRANCH 32 33 ATOM 33 O LIG 1 -4.045 2.426 0.272 0.00 0.00 -0.387 OA ATOM 34 H LIG 1 -4.364 2.898 1.065 0.00 0.00 +0.210 HD ENDBRANCH 32 33 BRANCH 32 35 ATOM 35 C LIG 1 -3.792 0.681 1.965 0.00 0.00 +0.145 C BRANCH 35 36 ATOM 36 O LIG 1 -3.808 1.624 3.057 0.00 0.00 -0.389 OA ATOM 37 H LIG 1 -2.892 1.688 3.383 0.00 0.00 +0.210 HD ENDBRANCH 35 36 BRANCH 35 38 ATOM 38 C LIG 1 -5.249 0.234 1.763 0.00 0.00 +0.037 C BRANCH 38 39 ATOM 39 C LIG 1 -5.693 -0.884 2.734 0.00 0.00 -0.015 C ATOM 40 C LIG 1 -7.103 -1.355 2.365 0.00 0.00 +0.007 C ATOM 41 C LIG 1 -5.660 -0.465 4.202 0.00 0.00 +0.007 C ENDBRANCH 38 39 ENDBRANCH 35 38 ENDBRANCH 32 35 ENDBRANCH 31 32 BRANCH 31 42 ATOM 42 C LIG 1 -3.603 -0.237 -1.266 0.00 0.00 +0.028 C BRANCH 42 43 ATOM 43 C LIG 1 -4.683 0.576 -2.004 0.00 0.00 -0.009 C ATOM 44 C LIG 1 -5.623 -0.385 -2.767 0.00 0.00 +0.003 C ATOM 45 C LIG 1 -6.389 0.275 -3.915 0.00 0.00 +0.000 C ATOM 46 C LIG 1 -6.548 1.774 -3.716 0.00 0.00 +0.000 C ATOM 47 C LIG 1 -5.194 2.475 -3.614 0.00 0.00 +0.000 C ATOM 48 C LIG 1 -4.101 1.619 -2.965 0.00 0.00 +0.003 C ENDBRANCH 42 43 ENDBRANCH 31 42 ENDBRANCH 28 31 ENDBRANCH 1 27 BRANCH 1 49 ATOM 49 C LIG 1 -0.175 -2.076 2.307 0.00 0.00 +0.074 C BRANCH 49 50 ATOM 50 C LIG 1 -0.575 -1.308 3.547 0.00 0.00 -0.008 A ATOM 51 S LIG 1 -1.573 -2.120 4.695 0.00 0.00 -0.102 S ATOM 52 C LIG 1 -1.623 -0.761 5.725 0.00 0.00 +0.045 A ATOM 53 C LIG 1 -0.893 0.290 5.225 0.00 0.00 +0.008 A ATOM 54 C LIG 1 -0.288 -0.023 3.972 0.00 0.00 +0.011 A ENDBRANCH 49 50 ENDBRANCH 1 49 TORSDOF 21