189088 -OEChem-10231902093D 66 67 0 1 0 0 0 0 0999 V2000 2.3496 0.1705 1.1351 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4478 -1.1515 0.1556 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8862 -0.4610 -0.5045 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2852 1.0234 0.2874 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6608 -1.8872 1.9366 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3674 2.0293 0.1446 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1769 2.1403 2.0569 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9388 1.4881 1.4981 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5713 -0.9977 0.3086 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7077 -3.8473 -1.0241 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3440 -1.2064 -3.3263 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0388 -1.1424 1.1529 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0794 1.9210 -2.3450 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0003 -0.8838 -0.9037 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7546 4.0809 -1.1918 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4802 -1.6564 1.1690 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2552 -0.2059 0.3039 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8923 -1.6719 0.5430 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0655 0.7086 0.5945 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3804 -2.0244 -0.2349 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1855 0.2198 -0.1391 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4703 0.5951 0.3600 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5901 0.9847 1.3277 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8764 1.3036 0.5665 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2255 0.1848 -0.4154 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0185 -0.1137 -1.3116 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4971 0.6279 -0.3639 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8424 -3.4533 0.0257 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2749 -1.2781 -2.2612 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5119 0.1234 0.6767 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9631 1.8154 -1.2192 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.9706 -0.0090 0.2190 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9241 3.1564 -0.4944 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8946 -0.5829 1.2734 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5106 -0.0870 -0.7592 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7311 -2.3138 0.2506 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1155 0.7762 1.6735 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2094 -1.8917 -1.3116 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0641 0.3494 -1.2232 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1640 1.4648 -0.2376 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7634 0.1918 2.0647 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7587 2.2511 0.0258 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1026 0.4710 -1.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7578 0.7784 -1.8967 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3008 -0.2005 -1.0605 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3914 -3.5371 0.9692 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0052 -4.1457 0.0305 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1486 -2.2446 -1.7627 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2775 -1.2170 -2.6961 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6111 -2.8465 2.0850 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4793 0.7926 1.5460 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5318 1.9924 -0.8131 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9527 1.6270 -1.6457 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0157 2.8574 1.4203 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7445 1.6795 0.9885 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9576 -1.6295 -0.3209 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3883 0.9559 -0.0823 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3224 3.0688 0.5207 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9119 3.5723 -0.4579 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9862 -4.7605 -0.8393 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5283 -1.9544 -3.9196 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5628 -1.3825 1.9355 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3894 2.6650 -2.8895 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0222 0.0409 2.1750 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5696 -1.7167 -0.6450 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7141 4.9223 -0.7061 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 22 1 0 0 0 0 2 20 1 0 0 0 0 2 21 1 0 0 0 0 3 22 1 0 0 0 0 3 26 1 0 0 0 0 4 21 1 0 0 0 0 4 27 1 0 0 0 0 5 18 1 0 0 0 0 5 50 1 0 0 0 0 6 19 1 0 0 0 0 6 52 1 0 0 0 0 7 23 1 0 0 0 0 7 54 1 0 0 0 0 8 24 1 0 0 0 0 8 55 1 0 0 0 0 9 25 1 0 0 0 0 9 56 1 0 0 0 0 10 28 1 0 0 0 0 10 60 1 0 0 0 0 11 29 1 0 0 0 0 11 61 1 0 0 0 0 12 30 1 0 0 0 0 12 62 1 0 0 0 0 13 31 1 0 0 0 0 13 63 1 0 0 0 0 14 32 1 0 0 0 0 14 65 1 0 0 0 0 15 33 1 0 0 0 0 15 66 1 0 0 0 0 16 34 2 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 35 1 0 0 0 0 18 20 1 0 0 0 0 18 36 1 0 0 0 0 19 21 1 0 0 0 0 19 37 1 0 0 0 0 20 28 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 22 23 1 0 0 0 0 22 40 1 0 0 0 0 23 24 1 0 0 0 0 23 41 1 0 0 0 0 24 25 1 0 0 0 0 24 42 1 0 0 0 0 25 26 1 0 0 0 0 25 43 1 0 0 0 0 26 29 1 0 0 0 0 26 44 1 0 0 0 0 27 30 1 0 0 0 0 27 31 1 0 0 0 0 27 45 1 0 0 0 0 28 46 1 0 0 0 0 28 47 1 0 0 0 0 29 48 1 0 0 0 0 29 49 1 0 0 0 0 30 32 1 0 0 0 0 30 51 1 0 0 0 0 31 33 1 0 0 0 0 31 53 1 0 0 0 0 32 34 1 0 0 0 0 32 57 1 0 0 0 0 33 58 1 0 0 0 0 33 59 1 0 0 0 0 34 64 1 0 0 0 0 M END > 189088 > 1.2 > 1 8 22 31 26 32 27 30 23 13 29 25 11 35 4 20 16 21 17 2 33 12 34 9 7 5 14 19 18 3 24 10 28 15 6 > 46 1 -0.56 10 -0.68 11 -0.68 12 -0.68 13 -0.68 14 -0.68 15 -0.68 16 -0.57 17 0.28 18 0.28 19 0.28 2 -0.56 20 0.28 21 0.56 22 0.56 23 0.28 24 0.28 25 0.28 26 0.28 27 0.28 28 0.28 29 0.28 3 -0.56 30 0.28 31 0.28 32 0.34 33 0.28 34 0.45 4 -0.56 5 -0.68 50 0.4 52 0.4 54 0.4 55 0.4 56 0.4 6 -0.68 60 0.4 61 0.4 62 0.4 63 0.4 64 0.06 65 0.4 66 0.4 7 -0.68 8 -0.68 9 -0.68 > 13.4 > 29 1 1 acceptor 1 10 acceptor 1 10 donor 1 11 acceptor 1 11 donor 1 12 acceptor 1 12 donor 1 13 acceptor 1 13 donor 1 14 acceptor 1 14 donor 1 15 acceptor 1 15 donor 1 16 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 7 donor 1 8 acceptor 1 8 donor 1 9 acceptor 1 9 donor 6 2 17 18 19 20 21 rings 6 3 22 23 24 25 26 rings > 34 > 14 > 0 > 0 > 0 > 0 > 1 > 6 > 0002E2A000000001 > 96.7148 > 147.374 > 105312 117 18335695014322675214 10591671 39 18040159517560711239 10670039 82 17895483531315376740 11488393 25 17984708818047304407 11497681 19 17417235667922076775 12403259 415 18413103944248635433 13533116 47 16773804679945600082 14117953 113 18408885170885627295 14747281 78 17768533790367076037 14856354 85 17385732430197367219 15131766 46 14781261045125599822 15183329 4 17346605174956321362 15775530 1 17482815063195980890 18608769 82 18338234968061912579 19377110 9 16878228571731872513 21033648 29 18269820004170017904 21315759 40 16732979834380466072 21344244 181 17988938750937998062 21781051 124 18042706029229875923 23559900 14 18130787893784540816 23569914 152 16620389560028506981 249057 25 16443349762567540764 25019877 29 18272653480347664615 2747138 104 18260840336361733529 34797466 226 18410864291008710204 350125 39 18334858338057389889 4015057 19 17274816974320730392 4093350 32 16845582997618830606 5104073 3 18042396933634612857 58260988 647 17130731395512647110 59755656 215 18411423895229989599 59755656 520 17704069620987619439 6669772 16 18201999915461517910 > 605.8 18.4 3.31 1.88 0.84 0.05 1.01 -3.1 -1.18 -3.74 0.85 1.93 0 3.88 > 1232.24 > 344 > 2 5 10 $$$$