REMARK Name = BDB045249 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.860 0.775 0.345 0.00 0.00 -0.295 N ATOM 2 C LIG 1 0.097 1.011 1.498 0.00 0.00 +0.247 C ATOM 3 O LIG 1 0.549 0.943 2.639 0.00 0.00 -0.270 OA ENDROOT BRANCH 2 4 ATOM 4 C LIG 1 -1.336 1.336 1.368 0.00 0.00 +0.041 A ATOM 5 C LIG 1 -2.222 0.399 0.838 0.00 0.00 +0.062 A ATOM 6 C LIG 1 -3.576 0.718 0.761 0.00 0.00 +0.163 A ATOM 7 C LIG 1 -4.059 1.967 1.190 0.00 0.00 +0.162 A ATOM 8 C LIG 1 -3.160 2.882 1.748 0.00 0.00 +0.050 A ATOM 9 C LIG 1 -1.801 2.563 1.847 0.00 0.00 +0.017 A BRANCH 7 10 ATOM 10 O LIG 1 -5.402 2.182 1.026 0.00 0.00 -0.491 OA ATOM 11 C LIG 1 -5.916 3.446 1.424 0.00 0.00 +0.277 C ENDBRANCH 7 10 BRANCH 6 12 ATOM 12 O LIG 1 -4.410 -0.206 0.184 0.00 0.00 -0.488 OA BRANCH 12 13 ATOM 13 C LIG 1 -5.114 -0.947 1.189 0.00 0.00 +0.231 C BRANCH 13 14 ATOM 14 C LIG 1 -6.340 -1.589 0.553 0.00 0.00 +0.069 C BRANCH 14 15 ATOM 15 C LIG 1 -7.338 -0.540 0.066 0.00 0.00 +0.163 C BRANCH 15 16 ATOM 16 O LIG 1 -8.545 -1.155 -0.391 0.00 0.00 -0.383 OA ATOM 17 C LIG 1 -8.453 -1.633 -1.726 0.00 0.00 +0.193 C ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 6 12 ENDBRANCH 2 4 BRANCH 1 18 ATOM 18 C LIG 1 0.438 1.213 -1.009 0.00 0.00 +0.070 C ATOM 19 C LIG 1 0.937 2.631 -1.302 0.00 0.00 +0.028 C ATOM 20 C LIG 1 0.854 0.242 -2.115 0.00 0.00 +0.028 C ENDBRANCH 1 18 BRANCH 1 21 ATOM 21 C LIG 1 2.267 0.404 0.557 0.00 0.00 +0.114 C BRANCH 21 23 ATOM 22 C LIG 1 3.960 -1.491 0.607 0.00 0.00 +0.096 C ATOM 23 C LIG 1 2.475 -1.111 0.628 0.00 0.00 +0.040 C ATOM 24 C LIG 1 1.990 -1.754 1.919 0.00 0.00 +0.087 C ATOM 25 N LIG 1 2.666 -3.060 1.919 0.00 0.00 -0.314 NA ATOM 26 H LIG 1 2.209 -3.666 1.238 0.00 0.00 +0.122 HD ATOM 27 C LIG 1 4.036 -2.773 1.456 0.00 0.00 +0.101 C BRANCH 22 28 ATOM 28 N LIG 1 4.379 -1.723 -0.792 0.00 0.00 -0.190 NA ATOM 29 H LIG 1 3.906 -2.485 -1.284 0.00 0.00 +0.148 HD BRANCH 28 30 ATOM 30 S LIG 1 6.028 -1.736 -1.131 0.00 0.00 +0.030 S ATOM 31 O LIG 1 6.727 -2.129 0.070 0.00 0.00 -0.158 OA ATOM 32 O LIG 1 6.154 -2.472 -2.368 0.00 0.00 -0.158 OA BRANCH 30 33 ATOM 33 C LIG 1 6.329 -0.002 -1.462 0.00 0.00 +0.185 C BRANCH 33 35 ATOM 34 C LIG 1 8.044 1.711 -2.125 0.00 0.00 +0.005 C ATOM 35 C LIG 1 7.783 0.240 -1.845 0.00 0.00 +0.021 C ENDBRANCH 33 35 ENDBRANCH 30 33 ENDBRANCH 28 30 ENDBRANCH 22 28 ENDBRANCH 21 23 ENDBRANCH 1 21 TORSDOF 14