No title 1.0 11.08689800 0.00000000 0.00000000 5.54344840 9.60153566 0.00000000 0.00000000 0.00000000 29.05241400 Pt S H O 64 1 2 3 Direct 0.67198140 0.66994793 0.00984641 # 1 Pt1 0.42195501 0.91991647 0.00988614 # 2 Pt2 0.42199905 0.66978047 0.00978955 # 3 Pt3 0.17188533 0.92003253 0.00984698 # 4 Pt4 0.92194273 0.41985995 0.00987938 # 5 Pt5 0.92196644 0.16986012 0.00980082 # 6 Pt6 0.67182258 0.41990956 0.00996379 # 7 Pt7 0.17184727 0.16959098 0.00972272 # 8 Pt8 0.92183179 0.91989397 0.00985578 # 9 Pt9 0.92190885 0.66987254 0.00979741 # 10 Pt10 0.67187984 0.91997731 0.00985726 # 11 Pt11 0.17188767 0.66983388 0.00986817 # 12 Pt12 0.67185240 0.16985817 0.01000798 # 13 Pt13 0.42195986 0.41984567 0.01009352 # 14 Pt14 0.42198003 0.16988529 0.00988102 # 15 Pt15 0.17196960 0.41979602 0.00993798 # 16 Pt16 0.75504720 0.75355816 0.08809485 # 17 Pt17 0.75503906 0.50347411 0.08806289 # 18 Pt18 0.50525176 0.75320754 0.08806700 # 19 Pt19 0.00511849 0.50349150 0.08808557 # 20 Pt20 0.50529060 0.00325416 0.08815951 # 21 Pt21 0.25512989 0.25319364 0.08804685 # 22 Pt22 0.25526070 0.00308650 0.08817903 # 23 Pt23 0.00530788 0.25321558 0.08804657 # 24 Pt24 0.50497279 0.50347795 0.08827450 # 25 Pt25 0.25511112 0.75309913 0.08799113 # 26 Pt26 0.25523661 0.50308453 0.08834543 # 27 Pt27 0.00511837 0.75336848 0.08806349 # 28 Pt28 0.75514837 0.25316938 0.08802982 # 29 Pt29 0.75499815 0.00345727 0.08822513 # 30 Pt30 0.50482047 0.25337637 0.08844071 # 31 Pt31 0.00513505 0.00321130 0.08810111 # 32 Pt32 0.33957508 0.33925013 0.16786335 # 33 Pt33 0.08763968 0.58708835 0.16538425 # 34 Pt34 0.08889604 0.33692544 0.16552565 # 35 Pt35 0.83804270 0.58690459 0.16548014 # 36 Pt36 0.58786658 0.08786635 0.16649633 # 37 Pt37 0.58737773 0.83822506 0.16573206 # 38 Pt38 0.33787504 0.08844078 0.16548698 # 39 Pt39 0.83761695 0.83751194 0.16576107 # 40 Pt40 0.58740505 0.58758037 0.16586598 # 41 Pt41 0.58735330 0.33657649 0.16704999 # 42 Pt42 0.33886844 0.58652822 0.16633682 # 43 Pt43 0.83866935 0.33678850 0.16501145 # 44 Pt44 0.33847525 0.83566077 0.16658143 # 45 Pt45 0.08814453 0.08758948 0.16559089 # 46 Pt46 0.08733331 0.83820169 0.16537113 # 47 Pt47 0.83697296 0.08821619 0.16606483 # 48 Pt48 0.42299621 0.42422854 0.25010994 # 49 Pt49 0.41962520 0.17162952 0.24521813 # 50 Pt50 0.16943750 0.42141745 0.24456637 # 51 Pt51 0.67179505 0.16938932 0.24751310 # 52 Pt52 0.16623274 0.67406958 0.24344857 # 53 Pt53 0.91959905 0.92175466 0.24492861 # 54 Pt54 0.91971126 0.67159297 0.24471329 # 55 Pt55 0.66993905 0.92171448 0.24512152 # 56 Pt56 0.17005420 0.17211293 0.24502524 # 57 Pt57 0.92064384 0.42137945 0.24472180 # 58 Pt58 0.92122707 0.17092053 0.24488705 # 59 Pt59 0.67616956 0.41901256 0.24306959 # 60 Pt60 0.41984567 0.92448640 0.24500212 # 61 Pt61 0.41898216 0.67862269 0.24623606 # 62 Pt62 0.16740843 0.92439495 0.24499403 # 63 Pt63 0.67198348 0.67241398 0.24433897 # 64 Pt64 0.43275025 0.48261935 0.32400089 # 65 S1 0.30386730 0.44744897 0.37236748 # 66 H1 0.63866540 0.21117615 0.33884671 # 67 H2 0.28207038 0.53485784 0.34479214 # 68 O1 0.44187234 0.61555596 0.31961572 # 69 O2 0.50859542 0.36193100 0.38025084 # 70 O3