REMARK Name = BDB043766 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.352 0.918 -0.062 0.00 0.00 +0.224 C ATOM 2 N LIG 1 1.082 2.145 -0.627 0.00 0.00 -0.309 N ATOM 3 H LIG 1 1.499 2.384 -1.519 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 0.654 0.474 0.850 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 -0.073 2.961 -0.240 0.00 0.00 +0.102 C BRANCH 5 6 ATOM 6 C LIG 1 -1.359 2.605 -1.054 0.00 0.00 +0.135 C BRANCH 6 7 ATOM 7 O LIG 1 -2.366 3.597 -0.840 0.00 0.00 -0.390 OA ATOM 8 H LIG 1 -2.520 3.667 0.119 0.00 0.00 +0.210 HD ENDBRANCH 6 7 BRANCH 6 9 ATOM 9 C LIG 1 -1.945 1.216 -0.716 0.00 0.00 +0.046 C BRANCH 9 10 ATOM 10 C LIG 1 -3.211 0.875 -1.537 0.00 0.00 +0.080 C BRANCH 10 11 ATOM 11 C LIG 1 -3.091 -0.506 -2.215 0.00 0.00 +0.219 C ATOM 12 N LIG 1 -3.041 -1.668 -1.461 0.00 0.00 -0.303 N ATOM 13 C LIG 1 -2.826 -1.748 -0.023 0.00 0.00 +0.132 C ATOM 14 O LIG 1 -3.074 -0.553 -3.451 0.00 0.00 -0.275 OA BRANCH 12 15 ATOM 15 C LIG 1 -3.030 -2.949 -2.180 0.00 0.00 +0.122 C BRANCH 15 16 ATOM 16 C LIG 1 -1.614 -3.449 -2.524 0.00 0.00 +0.102 C BRANCH 16 17 ATOM 17 N LIG 1 -1.518 -4.693 -3.311 0.00 0.00 -0.307 NA ATOM 18 C LIG 1 -2.168 -5.830 -2.666 0.00 0.00 +0.104 C ATOM 19 C LIG 1 -1.993 -4.515 -4.680 0.00 0.00 +0.104 C ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 12 15 ENDBRANCH 10 11 BRANCH 10 20 ATOM 20 C LIG 1 -4.622 1.009 -0.880 0.00 0.00 -0.005 C ATOM 21 C LIG 1 -4.690 1.622 0.518 0.00 0.00 +0.008 C ATOM 22 C LIG 1 -5.561 1.786 -1.819 0.00 0.00 +0.008 C ENDBRANCH 10 20 ENDBRANCH 9 10 ENDBRANCH 6 9 ENDBRANCH 5 6 BRANCH 5 23 ATOM 23 C LIG 1 0.308 4.455 -0.407 0.00 0.00 +0.028 C BRANCH 23 24 ATOM 24 C LIG 1 -0.022 5.316 0.831 0.00 0.00 -0.009 C ATOM 25 C LIG 1 0.865 4.940 2.040 0.00 0.00 +0.003 C ATOM 26 C LIG 1 1.145 6.110 2.986 0.00 0.00 +0.000 C ATOM 27 C LIG 1 -0.035 7.067 3.046 0.00 0.00 +0.000 C ATOM 28 C LIG 1 -0.306 7.694 1.678 0.00 0.00 +0.000 C ATOM 29 C LIG 1 0.113 6.808 0.501 0.00 0.00 +0.003 C ENDBRANCH 23 24 ENDBRANCH 5 23 ENDBRANCH 2 5 BRANCH 1 30 ATOM 30 C LIG 1 2.639 0.208 -0.516 0.00 0.00 +0.147 C BRANCH 30 34 ATOM 31 C LIG 1 2.321 -4.121 1.826 0.00 0.00 +0.086 A ATOM 32 C LIG 1 2.398 -3.210 0.722 0.00 0.00 +0.183 A ATOM 33 N LIG 1 2.508 -1.872 0.970 0.00 0.00 -0.282 N ATOM 34 C LIG 1 2.530 -1.273 -0.274 0.00 0.00 +0.150 A ATOM 35 N LIG 1 2.499 -2.226 -1.191 0.00 0.00 -0.133 NA ATOM 36 C LIG 1 2.576 -1.417 2.275 0.00 0.00 +0.123 A ATOM 37 C LIG 1 2.515 -2.318 3.280 0.00 0.00 +0.089 A ATOM 38 N LIG 1 2.392 -3.446 -0.566 0.00 0.00 -0.128 NA ATOM 39 N LIG 1 2.376 -3.685 3.057 0.00 0.00 -0.246 NA BRANCH 37 40 ATOM 40 C LIG 1 2.551 -1.865 4.688 0.00 0.00 +0.020 A ATOM 41 C LIG 1 3.377 -0.832 5.130 0.00 0.00 +0.120 A ATOM 42 N LIG 1 3.438 -0.382 6.407 0.00 0.00 -0.263 NA ATOM 43 C LIG 1 2.654 -1.016 7.306 0.00 0.00 +0.111 A ATOM 44 C LIG 1 1.808 -2.064 6.984 0.00 0.00 +0.020 A ATOM 45 C LIG 1 1.759 -2.491 5.657 0.00 0.00 +0.013 A ENDBRANCH 37 40 BRANCH 31 46 ATOM 46 C LIG 1 2.183 -5.603 1.560 0.00 0.00 +0.059 C BRANCH 46 48 ATOM 47 C LIG 1 4.565 -6.042 0.805 0.00 0.00 +0.004 C ATOM 48 C LIG 1 3.483 -6.355 1.824 0.00 0.00 +0.003 C ENDBRANCH 46 48 ENDBRANCH 31 46 ENDBRANCH 30 34 BRANCH 30 49 ATOM 49 C LIG 1 3.153 0.537 -1.935 0.00 0.00 +0.057 C BRANCH 49 50 ATOM 50 C LIG 1 2.198 0.583 -3.106 0.00 0.00 -0.028 A ATOM 51 C LIG 1 2.474 1.446 -4.169 0.00 0.00 +0.114 A ATOM 52 N LIG 1 1.686 1.609 -5.253 0.00 0.00 -0.263 NA ATOM 53 C LIG 1 0.584 0.837 -5.323 0.00 0.00 +0.111 A ATOM 54 C LIG 1 0.239 -0.083 -4.352 0.00 0.00 +0.020 A ATOM 55 C LIG 1 1.052 -0.203 -3.225 0.00 0.00 +0.006 A ENDBRANCH 49 50 ENDBRANCH 30 49 ENDBRANCH 1 30 TORSDOF 19