REMARK Name = BDB061655 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.040 0.193 1.798 0.00 0.00 +0.234 C ATOM 2 N LIG 1 -0.397 0.849 0.671 0.00 0.00 -0.300 N ATOM 3 H LIG 1 0.208 1.556 0.260 0.00 0.00 +0.150 HD ATOM 4 O LIG 1 -0.602 -0.720 2.314 0.00 0.00 -0.274 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 -1.532 0.387 -0.119 0.00 0.00 +0.197 C ATOM 6 C LIG 1 -1.907 1.555 -1.046 0.00 0.00 +0.237 C ATOM 7 O LIG 1 -1.058 2.377 -1.413 0.00 0.00 -0.274 OA ATOM 8 N LIG 1 -3.174 1.666 -1.548 0.00 0.00 -0.302 N ATOM 9 H LIG 1 -3.286 2.575 -1.991 0.00 0.00 +0.150 HD ATOM 10 C LIG 1 -4.396 1.127 -0.927 0.00 0.00 +0.169 C ATOM 11 C LIG 1 -5.522 1.001 -1.968 0.00 0.00 +0.101 C ATOM 12 S LIG 1 -6.168 -0.705 -2.101 0.00 0.00 -0.154 S ATOM 13 C LIG 1 -4.848 -1.471 -3.111 0.00 0.00 +0.105 C ATOM 14 C LIG 1 -4.623 -2.919 -2.730 0.00 0.00 -0.024 A ATOM 15 C LIG 1 -3.381 -3.416 -2.292 0.00 0.00 +0.063 A ATOM 16 C LIG 1 -3.215 -4.778 -1.994 0.00 0.00 +0.015 A ATOM 17 C LIG 1 -4.286 -5.661 -2.113 0.00 0.00 +0.001 A ATOM 18 C LIG 1 -5.520 -5.190 -2.546 0.00 0.00 +0.000 A ATOM 19 C LIG 1 -2.168 -2.583 -2.180 0.00 0.00 +0.340 C ATOM 20 O LIG 1 -1.139 -2.813 -2.791 0.00 0.00 -0.245 OA ATOM 21 O LIG 1 -2.369 -1.596 -1.268 0.00 0.00 -0.459 OA ATOM 22 C LIG 1 -5.686 -3.839 -2.860 0.00 0.00 +0.005 A ATOM 23 C LIG 1 -1.180 -0.837 -0.974 0.00 0.00 +0.264 C BRANCH 10 24 ATOM 24 C LIG 1 -4.844 2.131 0.164 0.00 0.00 +0.236 C ATOM 25 N LIG 1 -5.586 1.669 1.243 0.00 0.00 -0.306 N ATOM 26 C LIG 1 -6.130 2.640 2.182 0.00 0.00 +0.131 C ATOM 27 C LIG 1 -6.035 0.296 1.438 0.00 0.00 +0.131 C ATOM 28 O LIG 1 -4.580 3.332 0.021 0.00 0.00 -0.274 OA ENDBRANCH 10 24 ENDBRANCH 2 5 BRANCH 1 31 ATOM 29 C LIG 1 2.827 1.012 0.528 0.00 0.00 +0.233 C ATOM 30 N LIG 1 2.109 1.618 1.541 0.00 0.00 -0.289 N ATOM 31 C LIG 1 1.292 0.800 2.455 0.00 0.00 +0.162 C ATOM 32 C LIG 1 0.867 1.783 3.548 0.00 0.00 +0.033 C ATOM 33 C LIG 1 2.009 2.785 3.586 0.00 0.00 +0.021 C ATOM 34 C LIG 1 2.409 2.919 2.125 0.00 0.00 +0.108 C ATOM 35 O LIG 1 2.728 -0.201 0.315 0.00 0.00 -0.274 OA BRANCH 29 36 ATOM 36 C LIG 1 3.693 1.894 -0.381 0.00 0.00 +0.200 C BRANCH 36 38 ATOM 37 C LIG 1 6.025 1.558 0.315 0.00 0.00 +0.248 C ATOM 38 N LIG 1 4.989 1.270 -0.541 0.00 0.00 -0.303 N ATOM 39 H LIG 1 5.002 0.350 -0.973 0.00 0.00 +0.150 HD ATOM 40 O LIG 1 5.971 2.496 1.108 0.00 0.00 -0.270 OA BRANCH 37 42 ATOM 41 C LIG 1 7.300 -0.570 -0.392 0.00 0.00 +0.132 A ATOM 42 C LIG 1 7.241 0.680 0.262 0.00 0.00 +0.078 A ATOM 43 C LIG 1 8.380 1.160 0.933 0.00 0.00 +0.017 A ATOM 44 C LIG 1 9.564 0.424 0.954 0.00 0.00 +0.001 A ATOM 45 C LIG 1 9.623 -0.803 0.306 0.00 0.00 +0.004 A ATOM 46 C LIG 1 8.501 -1.295 -0.368 0.00 0.00 +0.046 A BRANCH 41 48 ATOM 47 C LIG 1 6.129 -2.373 -1.443 0.00 0.00 +0.277 C ATOM 48 O LIG 1 6.170 -1.010 -1.035 0.00 0.00 -0.494 OA ENDBRANCH 41 48 ENDBRANCH 37 42 ENDBRANCH 36 38 ENDBRANCH 29 36 ENDBRANCH 1 31 TORSDOF 7