REMARK Name = BDB060758 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.798 -0.349 2.209 0.00 0.00 +0.060 A ATOM 2 C LIG 1 -0.720 0.450 2.671 0.00 0.00 +0.007 A ATOM 3 C LIG 1 0.561 0.282 2.081 0.00 0.00 +0.007 A ATOM 4 C LIG 1 1.636 1.066 2.563 0.00 0.00 +0.010 A ATOM 5 C LIG 1 1.466 1.996 3.588 0.00 0.00 +0.001 A ATOM 6 C LIG 1 0.215 2.164 4.160 0.00 0.00 +0.001 A ATOM 7 C LIG 1 0.717 -0.657 1.031 0.00 0.00 +0.060 A ATOM 8 C LIG 1 -0.346 -1.476 0.638 0.00 0.00 +0.027 A ATOM 9 C LIG 1 -0.861 1.399 3.710 0.00 0.00 +0.010 A ATOM 10 C LIG 1 -1.597 -1.320 1.222 0.00 0.00 +0.027 A ENDROOT BRANCH 1 11 ATOM 11 N LIG 1 -3.128 -0.170 2.727 0.00 0.00 -0.192 N BRANCH 11 12 ATOM 12 S LIG 1 -4.132 0.995 2.014 0.00 0.00 +0.075 S ATOM 13 O LIG 1 -3.485 2.286 2.084 0.00 0.00 -0.150 OA ATOM 14 O LIG 1 -5.450 0.804 2.598 0.00 0.00 -0.150 OA BRANCH 12 15 ATOM 15 C LIG 1 -4.218 0.547 0.293 0.00 0.00 +0.112 A ATOM 16 C LIG 1 -5.296 -0.195 -0.194 0.00 0.00 +0.078 A ATOM 17 C LIG 1 -5.341 -0.522 -1.548 0.00 0.00 +0.164 A ATOM 18 O LIG 1 -6.407 -1.282 -1.957 0.00 0.00 -0.485 OA ATOM 19 C LIG 1 -6.175 -1.852 -3.250 0.00 0.00 +0.270 C ATOM 20 C LIG 1 -5.628 -0.804 -4.205 0.00 0.00 +0.270 C ATOM 21 O LIG 1 -4.346 -0.340 -3.766 0.00 0.00 -0.485 OA ATOM 22 C LIG 1 -4.342 -0.074 -2.421 0.00 0.00 +0.162 A ATOM 23 C LIG 1 -3.277 0.681 -1.934 0.00 0.00 +0.051 A ATOM 24 C LIG 1 -3.221 1.008 -0.578 0.00 0.00 +0.032 A ENDBRANCH 12 15 ENDBRANCH 11 12 BRANCH 11 25 ATOM 25 C LIG 1 -3.733 -1.271 3.496 0.00 0.00 +0.251 C BRANCH 25 27 ATOM 26 O LIG 1 -4.370 -3.205 2.210 0.00 0.00 -0.249 OA ATOM 27 C LIG 1 -4.699 -2.160 2.755 0.00 0.00 +0.324 C BRANCH 27 28 ATOM 28 O LIG 1 -5.972 -1.706 2.723 0.00 0.00 -0.479 OA ATOM 29 H LIG 1 -6.075 -0.770 3.029 0.00 0.00 +0.295 HD ENDBRANCH 27 28 ENDBRANCH 25 27 ENDBRANCH 11 25 ENDBRANCH 1 11 BRANCH 7 30 ATOM 30 N LIG 1 2.008 -0.838 0.411 0.00 0.00 -0.192 N BRANCH 30 31 ATOM 31 S LIG 1 2.081 -0.534 -1.266 0.00 0.00 +0.075 S ATOM 32 O LIG 1 0.900 0.177 -1.704 0.00 0.00 -0.150 OA ATOM 33 O LIG 1 2.481 -1.789 -1.881 0.00 0.00 -0.150 OA BRANCH 31 34 ATOM 34 C LIG 1 3.428 0.617 -1.391 0.00 0.00 +0.112 A ATOM 35 C LIG 1 4.567 0.294 -2.131 0.00 0.00 +0.078 A ATOM 36 C LIG 1 5.605 1.220 -2.217 0.00 0.00 +0.164 A ATOM 37 O LIG 1 6.692 0.852 -2.968 0.00 0.00 -0.485 OA ATOM 38 C LIG 1 7.552 1.965 -3.237 0.00 0.00 +0.270 C ATOM 39 C LIG 1 7.755 2.806 -1.987 0.00 0.00 +0.270 C ATOM 40 O LIG 1 6.514 3.386 -1.567 0.00 0.00 -0.485 OA ATOM 41 C LIG 1 5.511 2.451 -1.556 0.00 0.00 +0.162 A ATOM 42 C LIG 1 4.354 2.783 -0.853 0.00 0.00 +0.051 A ATOM 43 C LIG 1 3.304 1.867 -0.773 0.00 0.00 +0.032 A ENDBRANCH 31 34 ENDBRANCH 30 31 BRANCH 30 44 ATOM 44 C LIG 1 2.815 -1.961 0.948 0.00 0.00 +0.251 C BRANCH 44 45 ATOM 45 C LIG 1 4.282 -1.958 0.591 0.00 0.00 +0.324 C ATOM 46 O LIG 1 5.147 -1.450 1.291 0.00 0.00 -0.249 OA BRANCH 45 47 ATOM 47 O LIG 1 4.574 -2.554 -0.589 0.00 0.00 -0.479 OA ATOM 48 H LIG 1 3.785 -2.751 -1.150 0.00 0.00 +0.295 HD ENDBRANCH 45 47 ENDBRANCH 44 45 ENDBRANCH 30 44 ENDBRANCH 7 30 TORSDOF 12