REMARK Name = BDB060184 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.069 -0.150 -1.381 0.00 0.00 -0.314 N ATOM 2 C LIG 1 -0.704 0.132 -1.490 0.00 0.00 +0.036 A ATOM 3 C LIG 1 -0.062 0.901 -2.447 0.00 0.00 +0.023 A ATOM 4 C LIG 1 1.317 1.100 -2.346 0.00 0.00 +0.004 A ATOM 5 C LIG 1 2.039 0.551 -1.280 0.00 0.00 +0.025 A ATOM 6 C LIG 1 1.397 -0.209 -0.297 0.00 0.00 +0.057 A ATOM 7 C LIG 1 0.029 -0.422 -0.422 0.00 0.00 -0.002 A ATOM 8 C LIG 1 -0.925 -1.138 0.484 0.00 0.00 +0.058 C ATOM 9 C LIG 1 -2.129 -1.296 -0.456 0.00 0.00 +0.111 C ENDROOT BRANCH 1 10 ATOM 10 C LIG 1 -3.044 -0.007 -2.496 0.00 0.00 +0.192 C BRANCH 10 13 ATOM 11 C LIG 1 -2.535 -3.017 -4.803 0.00 0.00 +0.120 A ATOM 12 C LIG 1 -2.373 -1.790 -4.152 0.00 0.00 +0.051 A ATOM 13 C LIG 1 -3.304 -1.331 -3.201 0.00 0.00 -0.015 A ATOM 14 C LIG 1 -4.405 -2.147 -2.908 0.00 0.00 +0.006 A ATOM 15 C LIG 1 -4.578 -3.367 -3.564 0.00 0.00 +0.004 A ATOM 16 C LIG 1 -3.647 -3.802 -4.510 0.00 0.00 +0.045 A BRANCH 11 18 ATOM 17 C LIG 1 -1.661 -4.564 -6.380 0.00 0.00 +0.277 C ATOM 18 O LIG 1 -1.534 -3.332 -5.681 0.00 0.00 -0.495 OA ENDBRANCH 11 18 ENDBRANCH 10 13 BRANCH 10 19 ATOM 19 C LIG 1 -4.312 0.735 -1.974 0.00 0.00 +0.257 C ATOM 20 N LIG 1 -4.087 1.418 -0.761 0.00 0.00 -0.184 N ATOM 21 H LIG 1 -3.175 1.254 -0.331 0.00 0.00 +0.177 HD ATOM 22 O LIG 1 -5.384 0.765 -2.563 0.00 0.00 -0.272 OA BRANCH 20 23 ATOM 23 S LIG 1 -5.271 2.114 0.154 0.00 0.00 +0.078 S ATOM 24 O LIG 1 -5.706 3.316 -0.525 0.00 0.00 -0.150 OA ATOM 25 O LIG 1 -6.209 1.099 0.582 0.00 0.00 -0.150 OA BRANCH 23 26 ATOM 26 C LIG 1 -4.370 2.630 1.599 0.00 0.00 +0.150 A ATOM 27 C LIG 1 -3.717 1.694 2.401 0.00 0.00 +0.147 A ATOM 28 C LIG 1 -2.995 2.121 3.522 0.00 0.00 +0.051 A ATOM 29 C LIG 1 -2.948 3.479 3.862 0.00 0.00 -0.047 A ATOM 30 C LIG 1 -2.213 3.929 5.091 0.00 0.00 +0.044 C ATOM 31 C LIG 1 -3.639 4.405 3.072 0.00 0.00 +0.005 A ATOM 32 C LIG 1 -4.341 3.987 1.938 0.00 0.00 +0.033 A BRANCH 27 33 ATOM 33 O LIG 1 -3.696 0.370 2.059 0.00 0.00 -0.493 OA ATOM 34 C LIG 1 -4.485 -0.404 2.970 0.00 0.00 +0.277 C ENDBRANCH 27 33 ENDBRANCH 23 26 ENDBRANCH 20 23 ENDBRANCH 10 19 ENDBRANCH 1 10 BRANCH 6 35 ATOM 35 N LIG 1 2.208 -0.701 0.784 0.00 0.00 -0.194 N BRANCH 35 36 ATOM 36 S LIG 1 2.711 -2.346 0.701 0.00 0.00 +0.079 S ATOM 37 O LIG 1 3.711 -2.489 1.744 0.00 0.00 -0.150 OA ATOM 38 O LIG 1 1.551 -3.208 0.724 0.00 0.00 -0.150 OA BRANCH 36 39 ATOM 39 C LIG 1 3.564 -2.456 -0.857 0.00 0.00 +0.150 A ATOM 40 C LIG 1 2.898 -2.807 -2.040 0.00 0.00 +0.147 A ATOM 41 C LIG 1 3.642 -2.885 -3.224 0.00 0.00 +0.047 A ATOM 42 C LIG 1 5.018 -2.632 -3.224 0.00 0.00 +0.004 A ATOM 43 C LIG 1 5.671 -2.298 -2.042 0.00 0.00 +0.002 A ATOM 44 C LIG 1 4.948 -2.213 -0.856 0.00 0.00 +0.032 A BRANCH 40 45 ATOM 45 O LIG 1 1.552 -3.016 -1.976 0.00 0.00 -0.493 OA ATOM 46 C LIG 1 0.886 -3.500 -3.135 0.00 0.00 +0.277 C ENDBRANCH 40 45 ENDBRANCH 36 39 ENDBRANCH 35 36 BRANCH 35 47 ATOM 47 C LIG 1 1.770 -0.301 2.159 0.00 0.00 +0.228 C BRANCH 47 48 ATOM 48 C LIG 1 2.931 0.194 3.008 0.00 0.00 +0.251 C ATOM 49 N LIG 1 4.086 0.530 2.285 0.00 0.00 -0.184 N ATOM 50 H LIG 1 4.103 0.346 1.286 0.00 0.00 +0.177 HD ATOM 51 O LIG 1 2.818 0.377 4.213 0.00 0.00 -0.272 OA BRANCH 49 52 ATOM 52 S LIG 1 5.542 0.986 2.916 0.00 0.00 +0.074 S ATOM 53 O LIG 1 5.862 0.180 4.070 0.00 0.00 -0.150 OA ATOM 54 O LIG 1 6.442 1.052 1.781 0.00 0.00 -0.150 OA BRANCH 52 55 ATOM 55 C LIG 1 5.224 2.651 3.443 0.00 0.00 +0.109 A ATOM 56 C LIG 1 5.460 3.714 2.565 0.00 0.00 +0.029 A ATOM 57 C LIG 1 5.223 5.021 2.990 0.00 0.00 +0.002 A ATOM 58 C LIG 1 4.763 5.261 4.286 0.00 0.00 +0.000 A ATOM 59 C LIG 1 4.545 4.198 5.165 0.00 0.00 +0.002 A ATOM 60 C LIG 1 4.781 2.889 4.747 0.00 0.00 +0.029 A ENDBRANCH 52 55 ENDBRANCH 49 52 ENDBRANCH 47 48 ENDBRANCH 35 47 ENDBRANCH 6 35 TORSDOF 15