444913 -OEChem-05132401392D 126132 0 1 0 0 0 0 0999 V2000 5.1350 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9292 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0010 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4991 -1.8572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5099 1.2340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8312 -1.1340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0034 1.6130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1972 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3671 -1.1340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9157 0.9042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0751 -1.5792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2331 1.6340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2051 -0.3744 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8352 1.1317 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -5.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 -5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 5.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.6613 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0010 2.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7331 -3.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4651 3.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.1972 -2.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.0632 1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0010 -0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7331 -2.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8671 2.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.3312 -2.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4651 2.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.1972 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0010 -2.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1350 1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4651 -3.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7331 3.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.0632 -1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.1972 2.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8671 -2.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.4651 -2.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.3312 2.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7331 2.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.1972 -0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0010 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2690 -0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8671 -4.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.1972 -3.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.3312 4.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.9292 0.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0010 3.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4030 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7953 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3312 5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3989 -1.4250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2649 2.9250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 -4.3500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 4.3500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9333 -2.9250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7993 1.4250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2700 -2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3302 1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8681 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9152 2.7864 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2649 -2.9250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3989 1.4250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -4.3500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7331 4.3500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7993 -1.4250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9333 2.9250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -1.6900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0916 -2.9949 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8695 1.6925 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1193 -1.1151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2700 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0676 1.1164 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 -4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8681 4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -4.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4662 0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8015 -1.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0044 -1.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9230 3.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5244 4.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6738 -4.1077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2753 -3.4174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3967 1.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1938 1.4750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1191 5.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7206 4.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0791 -5.5826 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4776 -4.8923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5380 -0.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8091 -2.3941 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6176 0.6234 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2486 -0.9218 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7170 1.0631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6146 0.2880 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9040 -0.8240 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9822 1.5206 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5802 -1.2057 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1255 1.0234 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5858 -0.4045 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2996 0.8193 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -6.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6002 -5.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1972 6.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1982 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 31 1 0 0 0 0 1 43 1 0 0 0 0 2 32 1 0 0 0 0 2 44 1 0 0 0 0 3 33 1 0 0 0 0 3 45 1 0 0 0 0 4 34 1 0 0 0 0 4 46 1 0 0 0 0 5 35 1 0 0 0 0 5 47 1 0 0 0 0 6 36 1 0 0 0 0 6 48 1 0 0 0 0 7 43 1 0 0 0 0 7 56 1 0 0 0 0 8 44 1 0 0 0 0 8 55 1 0 0 0 0 9 45 1 0 0 0 0 9 57 1 0 0 0 0 10 46 1 0 0 0 0 10 60 1 0 0 0 0 11 47 1 0 0 0 0 11 59 1 0 0 0 0 12 48 1 0 0 0 0 12 58 1 0 0 0 0 37 13 1 1 0 0 0 13109 1 0 0 0 0 38 14 1 1 0 0 0 14110 1 0 0 0 0 39 15 1 1 0 0 0 15111 1 0 0 0 0 40 16 1 1 0 0 0 16112 1 0 0 0 0 41 17 1 1 0 0 0 17113 1 0 0 0 0 42 18 1 1 0 0 0 18114 1 0 0 0 0 49 19 1 6 0 0 0 19115 1 0 0 0 0 54 20 1 6 0 0 0 20116 1 0 0 0 0 50 21 1 6 0 0 0 21117 1 0 0 0 0 52 22 1 6 0 0 0 22118 1 0 0 0 0 53 23 1 6 0 0 0 23119 1 0 0 0 0 51 24 1 6 0 0 0 24120 1 0 0 0 0 25 61 1 0 0 0 0 25121 1 0 0 0 0 26 63 1 0 0 0 0 26122 1 0 0 0 0 27 62 1 0 0 0 0 27123 1 0 0 0 0 28 64 1 0 0 0 0 28124 1 0 0 0 0 29 66 1 0 0 0 0 29125 1 0 0 0 0 30 65 1 0 0 0 0 30126 1 0 0 0 0 31 37 1 0 0 0 0 31 55 1 0 0 0 0 31 67 1 1 0 0 0 32 39 1 0 0 0 0 32 60 1 0 0 0 0 32 68 1 1 0 0 0 33 38 1 0 0 0 0 33 56 1 0 0 0 0 33 69 1 1 0 0 0 34 41 1 0 0 0 0 34 58 1 0 0 0 0 34 70 1 1 0 0 0 35 40 1 0 0 0 0 35 57 1 0 0 0 0 35 71 1 1 0 0 0 36 42 1 0 0 0 0 36 59 1 0 0 0 0 36 72 1 1 0 0 0 37 54 1 0 0 0 0 37 73 1 0 0 0 0 38 49 1 0 0 0 0 38 74 1 0 0 0 0 39 52 1 0 0 0 0 39 75 1 0 0 0 0 40 50 1 0 0 0 0 40 76 1 0 0 0 0 41 51 1 0 0 0 0 41 77 1 0 0 0 0 42 53 1 0 0 0 0 42 78 1 0 0 0 0 43 49 1 0 0 0 0 43 79 1 1 0 0 0 44 54 1 0 0 0 0 44 80 1 1 0 0 0 45 50 1 0 0 0 0 45 81 1 1 0 0 0 46 52 1 0 0 0 0 46 82 1 1 0 0 0 47 53 1 0 0 0 0 47 83 1 1 0 0 0 48 51 1 0 0 0 0 48 84 1 1 0 0 0 49 85 1 0 0 0 0 50 86 1 0 0 0 0 51 87 1 0 0 0 0 52 89 1 0 0 0 0 53 88 1 0 0 0 0 54 90 1 0 0 0 0 55 61 1 1 0 0 0 55 91 1 0 0 0 0 56 63 1 1 0 0 0 56 94 1 0 0 0 0 57 64 1 1 0 0 0 57 92 1 0 0 0 0 58 66 1 1 0 0 0 58 93 1 0 0 0 0 59 65 1 1 0 0 0 59 95 1 0 0 0 0 60 62 1 1 0 0 0 60 96 1 0 0 0 0 61 97 1 0 0 0 0 61 98 1 0 0 0 0 62 99 1 0 0 0 0 62100 1 0 0 0 0 63107 1 0 0 0 0 63108 1 0 0 0 0 64101 1 0 0 0 0 64102 1 0 0 0 0 65103 1 0 0 0 0 65104 1 0 0 0 0 66105 1 0 0 0 0 66106 1 0 0 0 0 M END > 444913 > 1 > 1250 > 30 > 18 > 6 > AAADcfB8PgAAAAAAAAAAAAAAAAAAAAAAAAAkSJEiQAAAAAAAAAAAGgAACAAACBSwgAMACAAABgAAAAAAAAAAAAAAAAAAAAAAAAAREAIAAAAiQAAFAAAHAAHAYAwAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA== > (1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31R,32R,33R,34R,35R,36R,37R,38R,39R,40R,41R,42R)-5,10,15,20,25,30-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontane-31,32,33,34,35,36,37,38,39,40,41,42-dodecol > (1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31R,32R,33R,34R,35R,36R,37R,38R,39R,40R,41R,42R)-5,10,15,20,25,30-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontane-31,32,33,34,35,36,37,38,39,40,41,42-dodecol > (1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31R,32R,33R,34R,35R,36R,37R,38R,39R,40R,41R,42R)-5,10,15,20,25,30-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontane-31,32,33,34,35,36,37,38,39,40,41,42-dodecol > (1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31R,32R,33R,34R,35R,36R,37R,38R,39R,40R,41R,42R)-5,10,15,20,25,30-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontane-31,32,33,34,35,36,37,38,39,40,41,42-dodecol > (1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31R,32R,33R,34R,35R,36R,37R,38R,39R,40R,41R,42R)-5,10,15,20,25,30-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontane-31,32,33,34,35,36,37,38,39,40,41,42-dodecol > (1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31R,32R,33R,34R,35R,36R,37R,38R,39R,40R,41R,42R)-5,10,15,20,25,30-hexamethylol-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontane-31,32,33,34,35,36,37,38,39,40,41,42-dodecol > InChI=1S/C36H60O30/c37-1-7-25-13(43)19(49)31(55-7)62-26-8(2-38)57-33(21(51)15(26)45)64-28-10(4-40)59-35(23(53)17(28)47)66-30-12(6-42)60-36(24(54)18(30)48)65-29-11(5-41)58-34(22(52)16(29)46)63-27-9(3-39)56-32(61-25)20(50)14(27)44/h7-54H,1-6H2/t7-,8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-/m1/s1 > HFHDHCJBZVLPGP-RWMJIURBSA-N > -12.9 > 972.31694049 > C36H60O30 > 972.8 > C(C1C2C(C(C(O1)OC3C(OC(C(C3O)O)OC4C(OC(C(C4O)O)OC5C(OC(C(C5O)O)OC6C(OC(C(C6O)O)OC7C(OC(O2)C(C7O)O)CO)CO)CO)CO)CO)O)O)O > C([C@@H]1[C@@H]2[C@@H]([C@H]([C@H](O1)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]4[C@H](O[C@@H]([C@@H]([C@H]4O)O)O[C@@H]5[C@H](O[C@@H]([C@@H]([C@H]5O)O)O[C@@H]6[C@H](O[C@@H]([C@@H]([C@H]6O)O)O[C@@H]7[C@H](O[C@H](O2)[C@@H]([C@H]7O)O)CO)CO)CO)CO)CO)O)O)O > 475 > 972.31694049 > 0 > 66 > 30 > 0 > 0 > 0 > 0 > 1 > 3 > 1 5 255 > 37 13 5 38 14 5 39 15 5 40 16 5 41 17 5 42 18 5 49 19 6 54 20 6 50 21 6 52 22 6 53 23 6 51 24 6 31 67 5 32 68 5 33 69 5 34 70 5 35 71 5 36 72 5 43 79 5 44 80 5 45 81 5 46 82 5 47 83 5 48 84 5 55 61 5 56 63 5 57 64 5 58 66 5 59 65 5 60 62 5 $$$$