73397 -OEChem-05122401093D 53 55 0 1 0 0 0 0 0999 V2000 4.0081 -1.0372 1.4081 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0466 -1.6272 -1.3061 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6704 -0.0990 -0.1534 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6619 -2.6880 -0.2341 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6040 2.7538 -0.2480 N 0 0 2 0 0 0 0 0 0 0 0 0 0.3222 2.1729 0.7615 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3205 1.1572 0.1999 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0434 2.9519 -1.5502 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4655 1.6036 -2.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3845 0.8876 -1.1782 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5261 1.5087 1.8632 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2336 0.5106 1.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1712 4.0296 0.2058 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3616 0.3964 1.3049 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2915 -0.0619 -1.6707 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1452 -0.4216 0.5522 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1675 -0.7148 -0.8070 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6410 0.6658 0.8299 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8513 -0.8973 1.2668 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4186 -0.3694 0.3113 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6289 -1.9325 0.7482 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9125 -1.6686 0.2704 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2657 -0.4016 1.6288 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6124 -2.9850 -1.3586 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7886 0.2519 -1.5308 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0707 -3.9861 -0.2397 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9270 2.9788 1.2010 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9077 3.6241 -1.4617 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6583 3.4122 -2.2569 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9693 1.7730 -3.0841 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4125 0.9735 -2.3142 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1740 2.2388 2.3636 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1019 1.1214 2.6755 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2424 0.7350 2.1152 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7357 3.9192 1.1359 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8834 4.4147 -0.5332 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3971 4.7896 0.3622 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3208 -0.2828 -2.7354 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0503 1.6718 0.8695 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1295 -1.1345 1.6652 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1738 -2.9169 0.7549 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8255 -0.3190 0.6919 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8415 -1.0149 2.3272 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1220 0.5899 2.0697 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4239 -3.5883 -1.7747 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7356 -3.0820 -2.0066 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3806 -3.3544 -0.3547 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4371 -0.5656 -2.1682 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2225 1.1644 -1.7438 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8442 0.4361 -1.7483 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1824 -4.0222 -0.8795 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8043 -4.6723 -0.6757 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8677 -4.3414 0.7763 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 23 1 0 0 0 0 2 17 1 0 0 0 0 2 24 1 0 0 0 0 3 20 1 0 0 0 0 3 25 1 0 0 0 0 4 22 1 0 0 0 0 4 26 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 13 1 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 6 27 1 0 0 0 0 7 10 1 0 0 0 0 7 12 2 0 0 0 0 8 9 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 10 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 15 2 0 0 0 0 11 14 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 16 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 18 2 0 0 0 0 14 19 1 0 0 0 0 15 17 1 0 0 0 0 15 38 1 0 0 0 0 16 17 2 0 0 0 0 18 20 1 0 0 0 0 18 39 1 0 0 0 0 19 21 2 0 0 0 0 19 40 1 0 0 0 0 20 22 2 0 0 0 0 21 22 1 0 0 0 0 21 41 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 M END > 73397 > 0.8 > 42 46 12 40 39 2 24 4 16 43 36 6 17 13 38 25 1 19 10 34 26 45 35 32 41 14 20 18 11 8 30 33 15 23 5 29 3 27 21 44 37 9 28 31 22 7 > 31 1 -0.36 10 -0.14 11 0.14 12 -0.15 13 0.27 14 -0.14 15 -0.15 16 0.08 17 0.08 18 -0.15 19 -0.15 2 -0.36 20 0.08 21 -0.15 22 0.08 23 0.28 24 0.28 25 0.28 26 0.28 3 -0.36 34 0.15 38 0.15 39 0.15 4 -0.36 40 0.15 41 0.15 5 -0.81 6 0.41 7 -0.14 8 0.27 9 0.14 > 6.8 > 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 6 14 18 19 20 21 22 rings 6 5 6 7 8 9 10 rings 6 7 10 12 15 16 17 rings > 26 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 00011EB50000002A > 116.0329 > 40.627 > 11578080 2 18040980865658799812 12156800 1 16048939411546478957 12403259 327 16914280376869107178 12422481 6 17467657909140250129 12553582 1 18262819400934857240 12788726 201 18260556576009201364 128993 33 11098124638983859127 13004483 165 18187630393644577960 13544653 18 17775286070827645192 13931106 250 18190173490766749116 14341114 328 12391516407802836375 14787075 74 11455305355291366681 14863182 85 17694226968672676568 14910302 57 18269274552524821850 16752209 62 18116158761778454776 17357779 13 18338796719376242164 18981168 100 13986053553871197041 20600515 1 18201445795818016489 20602899 9 17763750888351541544 20626108 58 18190449652911242858 20775530 9 18340498857908323447 21452121 199 18265618869108467904 23419403 2 18123718033095574040 23559900 14 18272092725259310440 238 59 17398124123378062843 2637199 183 10665218246511348842 3027735 51 18051692140432206479 340366 18 18261955249679149999 3797600 57 12463567404607188237 427121 178 10303816509576483261 463206 1 18187357753141873611 81228 2 18261685761602877640 > 506.61 8.32 4.02 1.88 1.27 0.02 0.32 6.68 0.25 -2.24 0.97 1.09 -0.4 0.41 > 1078.007 > 284.5 > 2 5 10 $$$$