REMARK Name = BDB023679 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.333 -1.380 1.575 0.00 0.00 +0.140 C ATOM 2 N LIG 1 -1.612 -1.399 0.868 0.00 0.00 -0.288 N ATOM 3 C LIG 1 -2.023 -0.336 0.094 0.00 0.00 +0.237 C ATOM 4 O LIG 1 -1.256 0.611 -0.130 0.00 0.00 -0.274 OA ATOM 5 C LIG 1 -2.385 -2.578 1.236 0.00 0.00 +0.140 C ATOM 6 C LIG 1 -1.393 -3.499 1.951 0.00 0.00 +0.134 C ATOM 7 C LIG 1 -0.414 -2.517 2.587 0.00 0.00 +0.062 C ENDROOT BRANCH 1 12 ATOM 8 C LIG 1 2.244 -0.898 -1.104 0.00 0.00 +0.134 C ATOM 9 C LIG 1 2.111 -2.441 -0.902 0.00 0.00 +0.265 C ATOM 10 O LIG 1 2.686 -3.298 -1.560 0.00 0.00 -0.271 OA ATOM 11 N LIG 1 1.184 -2.706 0.099 0.00 0.00 -0.166 NA ATOM 12 C LIG 1 0.784 -1.548 0.549 0.00 0.00 +0.109 C ATOM 13 N LIG 1 1.377 -0.442 -0.014 0.00 0.00 -0.316 N ATOM 14 H LIG 1 0.734 0.332 -0.203 0.00 0.00 +0.148 HD ATOM 15 C LIG 1 1.636 -0.492 -2.445 0.00 0.00 +0.047 C BRANCH 8 19 ATOM 16 C LIG 1 6.354 0.510 -0.680 0.00 0.00 -0.010 A ATOM 17 C LIG 1 6.011 -0.409 -1.673 0.00 0.00 +0.009 A ATOM 18 C LIG 1 4.691 -0.857 -1.799 0.00 0.00 +0.007 A ATOM 19 C LIG 1 3.677 -0.398 -0.938 0.00 0.00 -0.016 A ATOM 20 C LIG 1 4.038 0.532 0.053 0.00 0.00 +0.007 A ATOM 21 C LIG 1 5.359 0.979 0.182 0.00 0.00 +0.009 A BRANCH 16 24 ATOM 22 C LIG 1 7.915 2.638 -2.518 0.00 0.00 +0.067 C ATOM 23 C LIG 1 8.428 1.894 -1.336 0.00 0.00 +0.053 A ATOM 24 C LIG 1 7.726 0.984 -0.559 0.00 0.00 +0.042 A ATOM 25 S LIG 1 8.737 0.388 0.695 0.00 0.00 -0.075 S ATOM 26 C LIG 1 10.013 1.370 0.112 0.00 0.00 +0.156 A ATOM 27 N LIG 1 9.741 2.113 -0.936 0.00 0.00 -0.252 NA ENDBRANCH 16 24 ENDBRANCH 8 19 ENDBRANCH 1 12 BRANCH 6 28 ATOM 28 O LIG 1 -2.005 -4.291 2.957 0.00 0.00 -0.390 OA ATOM 29 H LIG 1 -2.640 -4.885 2.521 0.00 0.00 +0.210 HD ENDBRANCH 6 28 BRANCH 3 30 ATOM 30 C LIG 1 -3.486 -0.319 -0.420 0.00 0.00 +0.165 C BRANCH 30 31 ATOM 31 N LIG 1 -4.269 0.508 0.504 0.00 0.00 -0.281 N ATOM 32 C LIG 1 -5.145 -0.019 1.437 0.00 0.00 +0.248 C ATOM 33 O LIG 1 -5.476 -1.180 1.583 0.00 0.00 -0.270 OA ATOM 34 C LIG 1 -5.614 1.103 2.258 0.00 0.00 +0.042 A ATOM 35 C LIG 1 -4.971 2.262 1.820 0.00 0.00 -0.018 A ATOM 36 C LIG 1 -5.221 3.473 2.440 0.00 0.00 +0.006 A ATOM 37 C LIG 1 -6.130 3.492 3.504 0.00 0.00 +0.000 A ATOM 38 C LIG 1 -6.768 2.315 3.937 0.00 0.00 +0.001 A ATOM 39 C LIG 1 -6.510 1.097 3.309 0.00 0.00 +0.013 A ATOM 40 C LIG 1 -4.040 1.937 0.699 0.00 0.00 +0.144 C ENDBRANCH 30 31 BRANCH 30 41 ATOM 41 C LIG 1 -3.566 0.182 -1.884 0.00 0.00 +0.012 C ATOM 42 C LIG 1 -2.818 -0.770 -2.826 0.00 0.00 +0.009 C ATOM 43 C LIG 1 -5.022 0.298 -2.361 0.00 0.00 +0.009 C ENDBRANCH 30 41 ENDBRANCH 3 30 TORSDOF 7