REMARK Name = BDB064514 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.371 0.304 -0.005 0.00 0.00 -0.173 NA ATOM 2 C LIG 1 -1.435 -0.634 -0.710 0.00 0.00 +0.084 C ATOM 3 C LIG 1 -2.172 -1.846 -1.352 0.00 0.00 +0.025 C ATOM 4 C LIG 1 -3.348 -2.349 -0.503 0.00 0.00 +0.066 C ATOM 5 N LIG 1 -2.912 -2.933 0.764 0.00 0.00 -0.299 NA ATOM 6 C LIG 1 -1.696 -3.743 0.713 0.00 0.00 +0.085 C ATOM 7 C LIG 1 -1.342 -4.192 -0.701 0.00 0.00 +0.016 C ATOM 8 C LIG 1 -3.990 -3.551 1.537 0.00 0.00 +0.085 C ATOM 9 C LIG 1 -5.361 -2.905 1.307 0.00 0.00 +0.016 C ATOM 10 C LIG 1 -5.234 -1.423 0.978 0.00 0.00 +0.007 C ATOM 11 C LIG 1 -4.375 -1.221 -0.285 0.00 0.00 +0.022 C ATOM 12 C LIG 1 -1.196 -3.007 -1.657 0.00 0.00 +0.008 C ATOM 13 C LIG 1 -3.794 0.191 -0.388 0.00 0.00 +0.115 C ENDROOT BRANCH 1 14 ATOM 14 S LIG 1 -1.982 0.704 1.609 0.00 0.00 +0.061 S ATOM 15 O LIG 1 -2.560 -0.272 2.506 0.00 0.00 -0.153 OA ATOM 16 O LIG 1 -0.570 1.020 1.683 0.00 0.00 -0.153 OA BRANCH 14 21 ATOM 17 C LIG 1 -4.907 5.963 2.447 0.00 0.00 +0.044 C ATOM 18 C LIG 1 -4.201 4.658 2.221 0.00 0.00 -0.050 A ATOM 19 C LIG 1 -4.596 3.513 2.926 0.00 0.00 +0.005 A ATOM 20 C LIG 1 -3.924 2.303 2.744 0.00 0.00 +0.029 A ATOM 21 C LIG 1 -2.849 2.240 1.853 0.00 0.00 +0.106 A ATOM 22 C LIG 1 -2.428 3.380 1.164 0.00 0.00 +0.029 A ATOM 23 C LIG 1 -3.104 4.586 1.351 0.00 0.00 +0.005 A ENDBRANCH 14 21 ENDBRANCH 1 14 BRANCH 2 24 ATOM 24 C LIG 1 -0.707 0.157 -1.830 0.00 0.00 +0.021 C BRANCH 24 25 ATOM 25 C LIG 1 0.336 1.184 -1.368 0.00 0.00 +0.009 C BRANCH 25 26 ATOM 26 C LIG 1 1.560 0.596 -0.657 0.00 0.00 +0.076 C BRANCH 26 27 ATOM 27 C LIG 1 2.444 -0.177 -1.585 0.00 0.00 +0.132 A ATOM 28 N LIG 1 3.539 0.297 -2.279 0.00 0.00 -0.196 N ATOM 29 C LIG 1 4.101 -0.742 -2.997 0.00 0.00 +0.093 A ATOM 30 C LIG 1 3.264 -1.819 -2.708 0.00 0.00 +0.091 A ATOM 31 C LIG 1 3.519 -3.079 -3.273 0.00 0.00 +0.031 A ATOM 32 C LIG 1 4.619 -3.233 -4.123 0.00 0.00 +0.017 A ATOM 33 C LIG 1 5.445 -2.147 -4.402 0.00 0.00 +0.020 A ATOM 34 BR LIG 1 6.927 -2.386 -5.556 0.00 0.00 -0.050 Br ATOM 35 C LIG 1 5.209 -0.881 -3.851 0.00 0.00 +0.045 A ATOM 36 N LIG 1 2.262 -1.459 -1.850 0.00 0.00 -0.231 NA BRANCH 28 37 ATOM 37 S LIG 1 4.231 1.832 -2.071 0.00 0.00 +0.086 S ATOM 38 O LIG 1 5.228 2.004 -3.109 0.00 0.00 -0.148 OA ATOM 39 O LIG 1 3.119 2.754 -1.944 0.00 0.00 -0.148 OA BRANCH 37 40 ATOM 40 C LIG 1 5.081 1.721 -0.520 0.00 0.00 +0.111 A ATOM 41 C LIG 1 6.122 0.802 -0.368 0.00 0.00 +0.029 A ATOM 42 C LIG 1 6.783 0.710 0.858 0.00 0.00 +0.005 A ATOM 43 C LIG 1 6.409 1.530 1.931 0.00 0.00 -0.050 A ATOM 44 C LIG 1 7.144 1.443 3.237 0.00 0.00 +0.044 C ATOM 45 C LIG 1 5.384 2.468 1.754 0.00 0.00 +0.005 A ATOM 46 C LIG 1 4.718 2.567 0.531 0.00 0.00 +0.029 A ENDBRANCH 37 40 ENDBRANCH 28 37 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 2 24 TORSDOF 8