REMARK Name = BDB007902 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.088 -0.743 1.323 0.00 0.00 -0.044 A ATOM 2 C LIG 1 1.162 -0.857 2.213 0.00 0.00 +0.004 A ATOM 3 C LIG 1 2.472 -0.666 1.769 0.00 0.00 +0.004 A ATOM 4 C LIG 1 2.731 -0.354 0.428 0.00 0.00 -0.046 A ATOM 5 C LIG 1 1.656 -0.238 -0.461 0.00 0.00 +0.004 A ATOM 6 C LIG 1 0.346 -0.429 -0.017 0.00 0.00 +0.004 A ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 -1.329 -0.923 1.801 0.00 0.00 +0.076 C BRANCH 7 8 ATOM 8 C LIG 1 -1.978 0.408 2.175 0.00 0.00 +0.237 C BRANCH 8 9 ATOM 9 O LIG 1 -3.318 0.199 2.653 0.00 0.00 -0.464 OA BRANCH 9 10 ATOM 10 C LIG 1 -4.279 0.099 1.685 0.00 0.00 +0.311 C ATOM 11 O LIG 1 -4.058 0.139 0.483 0.00 0.00 -0.250 OA BRANCH 10 12 ATOM 12 C LIG 1 -5.626 -0.102 2.346 0.00 0.00 +0.155 C BRANCH 12 16 ATOM 13 C LIG 1 -8.973 0.113 -0.385 0.00 0.00 +0.156 A ATOM 14 C LIG 1 -8.610 1.228 0.369 0.00 0.00 +0.049 A ATOM 15 C LIG 1 -7.527 1.156 1.252 0.00 0.00 +0.008 A ATOM 16 C LIG 1 -6.798 -0.032 1.396 0.00 0.00 -0.037 A ATOM 17 C LIG 1 -7.161 -1.144 0.627 0.00 0.00 +0.008 A ATOM 18 C LIG 1 -8.240 -1.070 -0.256 0.00 0.00 +0.049 A BRANCH 13 19 ATOM 19 O LIG 1 -10.007 0.062 -1.284 0.00 0.00 -0.346 OA BRANCH 19 21 ATOM 20 C LIG 1 -12.111 0.473 -2.655 0.00 0.00 +0.242 C ATOM 21 S LIG 1 -11.088 1.271 -1.444 0.00 0.00 +0.118 S ATOM 22 O LIG 1 -11.859 1.401 -0.223 0.00 0.00 -0.137 OA ATOM 23 O LIG 1 -10.456 2.412 -2.074 0.00 0.00 -0.137 OA ENDBRANCH 19 21 ENDBRANCH 13 19 ENDBRANCH 12 16 ENDBRANCH 10 12 ENDBRANCH 9 10 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 4 24 ATOM 24 C LIG 1 4.151 -0.128 -0.046 0.00 0.00 +0.060 C BRANCH 24 25 ATOM 25 C LIG 1 4.698 1.245 0.363 0.00 0.00 +0.159 C BRANCH 25 26 ATOM 26 C LIG 1 4.032 2.420 -0.335 0.00 0.00 +0.318 C ATOM 27 O LIG 1 3.846 3.527 0.147 0.00 0.00 -0.250 OA BRANCH 26 28 ATOM 28 O LIG 1 3.681 2.195 -1.618 0.00 0.00 -0.480 OA ATOM 29 H LIG 1 3.296 3.054 -1.897 0.00 0.00 +0.295 HD ENDBRANCH 26 28 ENDBRANCH 25 26 BRANCH 25 30 ATOM 30 S LIG 1 6.534 1.381 0.195 0.00 0.00 -0.145 S BRANCH 30 31 ATOM 31 C LIG 1 6.799 0.969 -1.569 0.00 0.00 +0.074 C BRANCH 31 32 ATOM 32 C LIG 1 7.198 -0.492 -1.810 0.00 0.00 +0.046 C BRANCH 32 33 ATOM 33 C LIG 1 8.577 -0.852 -1.307 0.00 0.00 -0.046 A ATOM 34 C LIG 1 9.719 -0.464 -2.026 0.00 0.00 +0.006 A ATOM 35 C LIG 1 10.992 -0.792 -1.559 0.00 0.00 +0.038 A ATOM 36 C LIG 1 11.125 -1.505 -0.374 0.00 0.00 +0.123 A ATOM 37 F LIG 1 12.348 -1.819 0.073 0.00 0.00 -0.205 F ATOM 38 C LIG 1 10.008 -1.897 0.354 0.00 0.00 +0.038 A ATOM 39 C LIG 1 8.733 -1.571 -0.112 0.00 0.00 +0.006 A ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 25 30 ENDBRANCH 24 25 ENDBRANCH 4 24 TORSDOF 16