REMARK Name = BDB013624 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.126 -0.742 0.199 0.00 0.00 -0.028 A ATOM 2 C LIG 1 -1.021 -1.706 -0.823 0.00 0.00 -0.046 A ATOM 3 C LIG 1 -2.146 -1.976 -1.786 0.00 0.00 +0.044 C ATOM 4 C LIG 1 0.189 -2.396 -0.986 0.00 0.00 +0.004 A ATOM 5 C LIG 1 1.274 -2.153 -0.142 0.00 0.00 +0.004 A ATOM 6 C LIG 1 1.175 -1.227 0.902 0.00 0.00 -0.039 A ATOM 7 C LIG 1 -0.034 -0.534 1.065 0.00 0.00 +0.009 A ENDROOT BRANCH 1 8 ATOM 8 C LIG 1 -2.364 0.119 0.376 0.00 0.00 +0.144 C BRANCH 8 9 ATOM 9 N LIG 1 -2.631 1.044 -0.763 0.00 0.00 -0.170 NA BRANCH 9 10 ATOM 10 S LIG 1 -4.120 1.877 -0.667 0.00 0.00 +0.066 S ATOM 11 O LIG 1 -4.188 2.752 -1.823 0.00 0.00 -0.153 OA ATOM 12 O LIG 1 -4.223 2.443 0.659 0.00 0.00 -0.153 OA BRANCH 10 14 ATOM 13 C LIG 1 -5.956 -0.027 0.128 0.00 0.00 +0.242 A ATOM 14 C LIG 1 -5.315 0.610 -0.919 0.00 0.00 +0.167 A ATOM 15 C LIG 1 -5.674 0.276 -2.231 0.00 0.00 +0.035 A ATOM 16 C LIG 1 -6.645 -0.694 -2.449 0.00 0.00 +0.022 A ATOM 17 C LIG 1 -7.226 -1.290 -1.345 0.00 0.00 +0.115 A ATOM 18 N LIG 1 -6.900 -0.984 -0.070 0.00 0.00 -0.220 NA BRANCH 13 20 ATOM 19 C LIG 1 -6.434 -0.336 2.405 0.00 0.00 +0.279 C ATOM 20 O LIG 1 -5.581 0.242 1.422 0.00 0.00 -0.478 OA ENDBRANCH 13 20 ENDBRANCH 10 14 ENDBRANCH 9 10 BRANCH 9 21 ATOM 21 C LIG 1 -1.472 1.898 -1.164 0.00 0.00 +0.137 C BRANCH 21 22 ATOM 22 C LIG 1 -1.103 2.987 -0.153 0.00 0.00 +0.173 C BRANCH 22 23 ATOM 23 O LIG 1 0.046 3.705 -0.606 0.00 0.00 -0.394 OA ATOM 24 H LIG 1 -0.259 4.302 -1.313 0.00 0.00 +0.209 HD ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 9 21 ENDBRANCH 8 9 ENDBRANCH 1 8 BRANCH 6 25 ATOM 25 C LIG 1 2.354 -0.930 1.830 0.00 0.00 +0.060 C BRANCH 25 26 ATOM 26 C LIG 1 3.614 -0.495 1.077 0.00 0.00 -0.034 A ATOM 27 C LIG 1 4.844 -1.165 1.176 0.00 0.00 +0.036 A ATOM 28 C LIG 1 5.949 -0.679 0.460 0.00 0.00 +0.117 A ATOM 29 N LIG 1 7.236 -1.145 0.393 0.00 0.00 -0.129 NA ATOM 30 N LIG 1 7.921 -0.347 -0.414 0.00 0.00 -0.065 NA ATOM 31 N LIG 1 7.077 0.608 -0.849 0.00 0.00 -0.243 N ATOM 32 C LIG 1 7.542 1.627 -1.751 0.00 0.00 +0.175 C ATOM 33 C LIG 1 5.819 0.456 -0.329 0.00 0.00 +0.130 A ATOM 34 C LIG 1 4.625 1.169 -0.461 0.00 0.00 +0.147 A ATOM 35 C LIG 1 3.535 0.662 0.264 0.00 0.00 +0.052 A BRANCH 34 36 ATOM 36 O LIG 1 4.615 2.275 -1.261 0.00 0.00 -0.493 OA ATOM 37 C LIG 1 3.390 2.999 -1.339 0.00 0.00 +0.277 C ENDBRANCH 34 36 ENDBRANCH 25 26 BRANCH 25 38 ATOM 38 C LIG 1 2.484 -1.965 2.963 0.00 0.00 +0.133 C BRANCH 38 39 ATOM 39 C LIG 1 2.556 -3.405 2.533 0.00 0.00 +0.306 C ATOM 40 O LIG 1 3.295 -3.894 1.697 0.00 0.00 -0.251 OA BRANCH 39 41 ATOM 41 O LIG 1 1.711 -4.191 3.230 0.00 0.00 -0.481 OA ATOM 42 H LIG 1 1.863 -5.088 2.862 0.00 0.00 +0.295 HD ENDBRANCH 39 41 ENDBRANCH 38 39 ENDBRANCH 25 38 ENDBRANCH 6 25 TORSDOF 14