58612662 -OEChem-04182408123D 47 50 0 0 0 0 0 0 0999 V2000 6.0860 -1.8433 -0.0660 S 0 0 0 0 0 0 0 0 0 0 0 0 2.7786 -0.8766 0.0056 S 0 0 0 0 0 0 0 0 0 0 0 0 4.8667 -2.7072 0.5871 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2007 -2.2380 -1.4575 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2244 -1.9026 0.8302 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3483 1.6661 0.0434 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7255 0.6193 -0.2111 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5175 -0.1760 -0.0362 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1550 0.1618 -0.0073 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7243 1.4919 0.0161 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4564 0.8587 -0.0413 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7567 0.4944 0.0405 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6938 2.5182 0.0105 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0521 2.1889 -0.0184 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3276 0.2913 0.0641 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9248 0.5726 -0.0728 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1957 -0.9355 0.4725 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5298 1.3218 -0.3211 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4338 -0.1013 0.1103 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5764 -1.1318 0.4956 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9106 1.1255 -0.2981 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8734 -0.3055 0.1373 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0874 0.2807 -0.1367 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7902 -0.3935 0.0118 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7994 0.5089 1.0409 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7267 -0.2847 -1.2399 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1508 0.1717 1.1152 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0781 -0.6219 -1.1656 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2352 -0.7541 0.0909 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3888 3.5607 0.0288 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7823 2.9946 -0.0200 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2913 0.2875 0.9178 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1856 -0.1813 -0.8218 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4867 1.4689 -0.3643 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4136 -1.7684 0.8100 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1455 2.2857 -0.6460 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9704 -2.0909 0.8220 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5545 1.9458 -0.6038 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0086 -3.6825 0.6151 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2306 -1.2980 0.4714 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3100 0.9497 1.9055 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1803 -0.4657 -2.1620 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6952 0.3561 2.0375 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5656 -1.0600 -2.0325 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5191 -1.0275 1.1129 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4627 -1.6159 -0.5458 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8514 0.0917 -0.2298 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 1 5 2 0 0 0 0 1 8 1 0 0 0 0 2 9 1 0 0 0 0 2 12 1 0 0 0 0 3 39 1 0 0 0 0 6 10 1 0 0 0 0 6 12 2 0 0 0 0 7 22 2 0 0 0 0 7 23 1 0 0 0 0 8 9 1 0 0 0 0 8 11 2 0 0 0 0 9 10 2 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 11 16 1 0 0 0 0 12 15 1 0 0 0 0 13 14 2 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 17 20 1 0 0 0 0 17 35 1 0 0 0 0 18 21 2 0 0 0 0 18 36 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 20 37 1 0 0 0 0 21 38 1 0 0 0 0 22 40 1 0 0 0 0 23 25 2 0 0 0 0 23 26 1 0 0 0 0 24 27 2 0 0 0 0 24 28 1 0 0 0 0 24 29 1 0 0 0 0 25 27 1 0 0 0 0 25 41 1 0 0 0 0 26 28 2 0 0 0 0 26 42 1 0 0 0 0 27 43 1 0 0 0 0 28 44 1 0 0 0 0 29 45 1 0 0 0 0 29 46 1 0 0 0 0 29 47 1 0 0 0 0 M END > 58612662 > 0.8 > 1 2 > 41 1 1.49 10 0.23 11 -0.14 12 0.33 13 -0.15 14 -0.15 15 0.05 16 0.14 17 -0.15 18 -0.15 19 0.09 2 -0.08 20 -0.15 21 -0.15 22 0.3 23 0.18 24 -0.14 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.14 3 -0.68 30 0.15 31 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.5 4 -0.65 40 0.06 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.65 6 -0.57 7 -0.63 8 -0.01 9 0.04 > 4 > 10 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 4 1 3 4 5 anion 5 2 6 9 10 12 rings 6 15 17 18 19 20 21 rings 6 23 24 25 26 27 28 rings 6 8 9 10 11 13 14 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 037E5BB600000001 > 79.5785 > 50.877 > 10 15 17023180574272017853 10050765 1 16484985111606106069 10299344 5 18060137648448717199 10580692 12 18411419518336418721 11135609 127 18264770051329476604 11315181 36 18273216427081673393 11719270 70 17131836456011056702 12082328 90 18411416203644987797 12089408 11 17989488533591599873 13533116 47 18343300362560076888 13617811 41 16370728110801449486 14118638 360 16443615819223516545 14170010 4 18260548935467876340 14251764 18 18202565086012536393 14251764 46 18410573998036366017 14294032 229 16127276406553243057 14849402 71 18200034070681842321 14856354 85 16988561343192102629 15131766 46 15623661778461137992 15183329 4 18411698789952442249 15198563 99 17458616767080703453 15301273 46 17240481407949531093 15328684 2 17417257511646086315 15419008 47 17312813892885554677 15510794 2 18040719186866156371 15840311 113 17968379051855954125 15849732 13 17603585249029892063 16120349 18 18410009970152077192 19301679 30 17273987843948448348 20157964 124 18410856564662809094 20771845 140 16630521796529131894 20771845 171 13984660309693740658 21150785 3 18060420240169769609 21267235 1 18408888403840596164 21315759 40 18131917070297898913 21315763 28 18411982455974780217 21362267 20 18339361985705861275 21362267 313 16629977516850929427 21781051 124 17168444725912462075 21792934 111 18411973654996142384 22224240 67 17822290215202256595 232437 2 18410856568229730671 23559900 14 18334855065292102672 249057 25 17775017794797762265 249057 3 16009035012180703119 255183 451 17914344481429194062 2835820 82 18268431235507101974 335352 9 18408606981025849092 3633792 109 18408602531075947873 4073 2 18115591594494313674 4625314 4 18335419098020147341 5283156 175 17775568632853113639 59520757 100 15936702561056859762 67123 10 18412263965363606409 > 576.94 31.04 2.04 0.9 48.11 0.31 -0.09 5.38 -0.59 -5.69 0 0.91 0.2 -0.31 > 1250.171 > 317.4 > 2 5 10 $$$$