REMARK Name = BDB052192 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.485 -0.072 0.210 0.00 0.00 -0.027 A ATOM 2 C LIG 1 2.167 0.395 0.367 0.00 0.00 +0.050 A ATOM 3 C LIG 1 1.329 -0.154 1.340 0.00 0.00 +0.121 A ATOM 4 C LIG 1 1.812 -1.164 2.172 0.00 0.00 +0.045 A ATOM 5 C LIG 1 3.111 -1.644 2.020 0.00 0.00 +0.004 A ATOM 6 C LIG 1 3.944 -1.103 1.041 0.00 0.00 +0.005 A ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 4.389 0.537 -0.836 0.00 0.00 +0.147 C BRANCH 7 9 ATOM 8 C LIG 1 6.803 0.739 -0.179 0.00 0.00 +0.409 C ATOM 9 N LIG 1 5.519 1.264 -0.250 0.00 0.00 -0.252 N ATOM 10 O LIG 1 7.739 1.366 0.303 0.00 0.00 -0.226 OA BRANCH 8 11 ATOM 11 O LIG 1 6.899 -0.520 -0.756 0.00 0.00 -0.411 OA BRANCH 11 16 ATOM 12 C LIG 1 12.019 -2.981 -0.685 0.00 0.00 +0.044 C ATOM 13 C LIG 1 10.681 -2.300 -0.687 0.00 0.00 -0.050 A ATOM 14 C LIG 1 9.877 -2.312 0.462 0.00 0.00 +0.007 A ATOM 15 C LIG 1 8.621 -1.705 0.453 0.00 0.00 +0.047 A ATOM 16 C LIG 1 8.177 -1.082 -0.710 0.00 0.00 +0.133 A ATOM 17 C LIG 1 8.944 -1.084 -1.872 0.00 0.00 +0.047 A ATOM 18 C LIG 1 10.199 -1.694 -1.857 0.00 0.00 +0.007 A ENDBRANCH 11 16 ENDBRANCH 8 11 BRANCH 9 19 ATOM 19 C LIG 1 5.237 2.544 0.420 0.00 0.00 +0.231 C BRANCH 19 20 ATOM 20 C LIG 1 5.204 3.733 -0.535 0.00 0.00 +0.322 C ATOM 21 O LIG 1 4.749 4.828 -0.237 0.00 0.00 -0.249 OA BRANCH 20 22 ATOM 22 O LIG 1 5.753 3.491 -1.748 0.00 0.00 -0.480 OA ATOM 23 H LIG 1 6.161 2.604 -1.774 0.00 0.00 +0.295 HD ENDBRANCH 20 22 ENDBRANCH 19 20 ENDBRANCH 9 19 ENDBRANCH 7 9 ENDBRANCH 1 7 BRANCH 3 24 ATOM 24 O LIG 1 0.041 0.231 1.592 0.00 0.00 -0.486 OA BRANCH 24 25 ATOM 25 C LIG 1 -0.649 0.883 0.521 0.00 0.00 +0.288 C BRANCH 25 26 ATOM 26 C LIG 1 -2.097 1.040 0.836 0.00 0.00 +0.120 A ATOM 27 C LIG 1 -2.695 1.722 1.875 0.00 0.00 +0.129 A ATOM 28 C LIG 1 -2.211 2.500 3.025 0.00 0.00 +0.088 C ATOM 29 O LIG 1 -4.048 1.602 1.735 0.00 0.00 -0.440 OA ATOM 30 C LIG 1 -4.208 0.832 0.612 0.00 0.00 +0.228 A ATOM 31 N LIG 1 -3.072 0.479 0.038 0.00 0.00 -0.210 NA BRANCH 30 32 ATOM 32 C LIG 1 -5.576 0.498 0.231 0.00 0.00 +0.037 A ATOM 33 C LIG 1 -6.685 1.100 0.832 0.00 0.00 +0.015 A ATOM 34 C LIG 1 -7.989 0.748 0.450 0.00 0.00 +0.024 A ATOM 35 C LIG 1 -8.242 -0.223 -0.529 0.00 0.00 +0.030 A ATOM 36 C LIG 1 -7.117 -0.808 -1.128 0.00 0.00 +0.024 A ATOM 37 C LIG 1 -5.809 -0.456 -0.761 0.00 0.00 +0.015 A BRANCH 35 38 ATOM 38 N LIG 1 -9.527 -0.581 -0.896 0.00 0.00 -0.326 N ATOM 39 C LIG 1 -10.697 0.247 -0.570 0.00 0.00 +0.133 C ATOM 40 C LIG 1 -11.871 -0.119 -1.494 0.00 0.00 +0.178 C ATOM 41 O LIG 1 -12.281 -1.491 -1.405 0.00 0.00 -0.377 OA ATOM 42 C LIG 1 -11.223 -2.372 -1.006 0.00 0.00 +0.178 C ATOM 43 C LIG 1 -9.824 -1.913 -1.450 0.00 0.00 +0.133 C ENDBRANCH 35 38 ENDBRANCH 30 32 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 3 24 TORSDOF 12