5311037 -OEChem-05052413203D 52 54 0 0 0 0 0 0 0999 V2000 3.7818 -2.6976 -0.5509 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0280 1.2750 0.5364 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8469 -1.3922 1.1381 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3281 0.4384 -0.3372 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7013 1.2888 0.5616 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2664 -1.1421 -0.0955 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9284 -0.7201 -0.0088 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2574 1.0054 0.5031 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5757 -0.7659 -0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5416 0.5516 0.3653 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7705 -1.5148 -0.2208 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9626 0.6685 0.3775 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5111 -0.0417 0.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6134 2.6912 0.9498 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2170 -1.3771 -0.2020 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7834 -2.4574 -0.4565 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5709 3.6004 -0.2609 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8927 -0.1583 0.1996 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6961 -1.2490 -1.6333 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7400 0.8460 -0.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2094 0.7356 -0.1918 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8361 -0.2851 0.5036 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9330 1.6551 -0.9328 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2263 -0.3892 0.4568 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9699 0.5288 -0.2849 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3232 1.5508 -0.9798 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0151 -2.2887 1.8720 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8850 -0.3565 -1.3823 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7317 2.8459 1.5821 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4897 2.9453 1.5570 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9609 -0.9411 0.4737 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1315 -2.4380 0.0588 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1633 -2.3780 -0.9956 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4913 -2.9436 -1.1291 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6614 -3.0398 0.4598 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4622 3.4713 -0.8840 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6959 3.3886 -0.8843 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5213 4.6483 0.0506 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2997 -1.1330 0.4478 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9847 -1.7031 -2.3310 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8157 -0.1985 -1.9181 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6620 -1.7481 -1.7586 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3296 1.8142 -0.4230 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2407 -0.9628 1.0997 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4435 2.4562 -1.4802 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8962 2.2698 -1.5591 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3394 -2.8458 1.2140 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6747 -3.0254 2.3427 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4852 -1.7768 2.6826 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5454 -1.3939 -1.3005 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6134 0.0521 -2.3608 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9740 -0.3364 -1.2850 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 12 2 0 0 0 0 3 24 1 0 0 0 0 3 27 1 0 0 0 0 4 25 1 0 0 0 0 4 28 1 0 0 0 0 5 10 1 0 0 0 0 5 12 1 0 0 0 0 5 14 1 0 0 0 0 6 9 1 0 0 0 0 6 13 1 0 0 0 0 6 16 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 15 1 0 0 0 0 8 10 1 0 0 0 0 8 13 2 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 13 18 1 0 0 0 0 14 17 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 15 19 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 18 20 2 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 20 21 1 0 0 0 0 20 43 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 22 44 1 0 0 0 0 23 26 2 0 0 0 0 23 45 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 46 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 M END > 5311037 > 0.8 > 1 14 12 5 15 4 10 8 13 6 7 11 9 3 2 > 31 1 -0.57 10 0.29 11 0.71 12 0.69 13 0.14 14 0.3 15 0.3 16 0.26 18 -0.11 2 -0.57 20 -0.18 21 0.03 22 -0.15 23 -0.15 24 0.08 25 0.08 26 -0.15 27 0.28 28 0.28 3 -0.36 39 0.15 4 -0.36 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.42 6 0.05 7 -0.42 8 -0.57 9 -0.24 > 6 > 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 3 6 8 13 cation 5 6 8 9 10 13 rings 6 21 22 23 24 25 26 rings 6 5 7 9 10 11 12 rings > 28 > 0 > 0 > 1 > 0 > 0 > 1 > 1 > 00510A3D00000001 > 82.2624 > 40.717 > 10 15 18335974359502269112 10299344 5 17704068500264509749 10411042 1 17981888537311821150 10673678 19 18115605862913780540 10835480 77 18336820914984404741 11045977 3 18334296487261733467 11315181 36 17313111835082673709 11578080 2 16557039377224046746 11719270 70 18341887459663756058 12166972 35 18202281394474648472 12236239 1 17060339608597510697 12616971 3 17703787037344870189 12730499 353 18411983555375501786 13402501 40 18408041814837777915 13668630 136 17489587835705928215 14170010 4 18343579651593742544 14933364 13 18408886226508643309 15183329 4 18338237067973489531 15361156 5 18187655738589352935 15419008 47 18113614569255838581 15799311 1 16200157624936464055 15961568 22 17531248408650580980 16991971 28 18052823547084260726 17844677 252 18341898463575514761 20157964 124 18342173384342175184 21267235 1 18202566146352532892 21315759 40 16558747914823654327 21623969 137 18272937115444926343 21792961 116 18262814956577979918 221357 26 18340484478679231700 2303208 19 18408895043786118026 23522609 53 16988020391228131417 23559900 14 18260265266031831369 23569943 247 16556236492812024526 23576562 1 18264781020369047660 239999 70 18410292497664651506 249057 3 18202563982448840262 255183 451 17843974628986359510 3004659 81 18412822469297960816 3178227 256 18341339928927523930 335352 9 18342459232344627742 3411729 13 16444204182424842764 3545911 37 18333730200403637485 397830 11 18188494708662936881 4073 2 18186524319280413011 46194498 28 18261110786200307796 484989 97 18337404815619360946 5104073 3 18408323255254212857 59755656 215 18335139756619134078 9995097 60 18410855477455925587 > 532.83 20.49 2.79 1.13 16.62 0.94 -0.01 -2.15 3.85 -3.23 -0.15 0.84 -0.32 3.01 > 1140.025 > 297.2 > 2 5 10 $$$$