58953884 -OEChem-04232405363D 63 68 0 1 0 0 0 0 0999 V2000 -5.2509 -1.1735 -0.5576 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2588 -2.2158 -0.1990 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2060 1.1509 -0.1948 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4003 -0.0057 -0.1911 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2679 2.0837 0.1655 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0237 -0.0093 0.0296 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.9063 -0.1032 0.9591 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0100 -1.8062 -0.6697 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2954 0.0317 -0.4528 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.9138 -1.0090 -1.4013 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7308 -1.5422 1.4845 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4173 0.1734 0.8454 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3681 -2.5458 0.5150 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0639 -0.8238 -0.1281 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7995 -0.0859 -0.4122 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8237 1.4372 -0.0954 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8981 0.3964 -0.2242 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4093 2.7522 0.1286 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5497 0.7386 -0.1179 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0497 3.0724 0.2319 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1060 2.0392 0.1051 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6578 0.8419 -0.0158 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0227 0.3746 -0.0372 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0422 1.2192 -0.4765 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3227 -0.9216 0.3818 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3617 0.7675 -0.4970 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6422 -1.3734 0.3611 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6617 -0.5288 -0.0782 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0379 -0.9982 -0.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4309 -0.1668 0.0683 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9924 -1.4402 -0.0259 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2552 0.9507 0.2005 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3780 -1.5962 0.0122 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6408 0.7947 0.2385 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2021 -0.4788 0.1445 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4459 0.6052 1.6572 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4772 -2.5215 -1.3551 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5488 1.0241 -0.8523 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3620 -0.4885 -2.2579 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1791 -1.7001 -1.8292 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2008 -1.6378 2.4712 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6715 -1.7809 1.6305 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5925 1.1988 0.4985 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8931 0.0919 1.8301 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1212 -3.1438 1.0420 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6066 -3.2478 0.1545 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5345 -0.2805 -0.9563 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8650 -1.3720 0.3822 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8170 1.9572 -0.0839 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1446 -0.6388 -0.3979 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1417 3.5507 0.2264 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7376 4.0971 0.4061 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3579 -1.0022 -0.3598 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8280 2.2291 -0.8181 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5544 -1.6002 0.7436 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1133 1.4482 -0.8854 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8550 -2.3840 0.6998 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7269 0.9544 0.1548 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4219 -2.3520 -0.1300 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8312 1.9488 0.2747 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8165 -2.5873 -0.0610 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2827 1.6647 0.3414 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2810 -0.6002 0.1742 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 2 29 2 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 3 49 1 0 0 0 0 4 19 1 0 0 0 0 4 22 1 0 0 0 0 4 53 1 0 0 0 0 5 21 1 0 0 0 0 5 22 2 0 0 0 0 6 29 1 0 0 0 0 6 30 1 0 0 0 0 6 58 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 36 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 8 37 1 0 0 0 0 9 10 1 0 0 0 0 9 15 1 0 0 0 0 9 38 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 13 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 14 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 13 45 1 0 0 0 0 13 46 1 0 0 0 0 14 47 1 0 0 0 0 14 48 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 17 50 1 0 0 0 0 18 20 2 0 0 0 0 18 51 1 0 0 0 0 19 21 2 0 0 0 0 20 21 1 0 0 0 0 20 52 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 24 54 1 0 0 0 0 25 27 2 0 0 0 0 25 55 1 0 0 0 0 26 28 2 0 0 0 0 26 56 1 0 0 0 0 27 28 1 0 0 0 0 27 57 1 0 0 0 0 28 29 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 31 33 1 0 0 0 0 31 59 1 0 0 0 0 32 34 2 0 0 0 0 32 60 1 0 0 0 0 33 35 2 0 0 0 0 33 61 1 0 0 0 0 34 35 1 0 0 0 0 34 62 1 0 0 0 0 35 63 1 0 0 0 0 M END > 58953884 > 1 > 1 8 14 6 26 30 16 10 2 29 13 12 20 4 21 7 23 24 18 19 17 27 25 15 3 28 22 9 5 11 > 43 1 -0.57 15 0.57 16 0.12 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 0.23 22 0.13 23 0.05 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.09 29 0.54 3 -0.55 30 0.12 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 4 0.03 49 0.37 5 -0.57 50 0.15 51 0.15 52 0.15 53 0.27 54 0.15 55 0.15 56 0.15 57 0.15 58 0.37 59 0.15 6 -0.55 60 0.15 61 0.15 62 0.15 63 0.15 9 0.06 > 8.2 > 11 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 donor 1 6 donor 3 4 5 22 cation 5 4 5 19 21 22 rings 6 16 17 18 19 20 21 rings 6 23 24 25 26 27 28 rings 6 30 31 32 33 34 35 rings 8 7 8 9 10 11 12 13 14 rings > 35 > 0 > 1 > 0 > 0 > 0 > 1 > 27 > 0383909C00000001 > 106.0671 > 55.93 > 10 15 12103850055905292365 10076449 9 18131070437100423273 10162869 55 17530686511844049110 10674148 151 18260269630067017537 11050421 43 18130786819389642151 11061554 47 8142086429877191814 11135609 99 18336829787658565431 11211813 128 18343866598142374046 11211813 89 18333447656396840599 11409948 35 11098120164757455160 11410812 94 16370997469701883277 11828042 206 17894624847448010341 12013929 94 18412826893072252971 12089408 11 18260831458743674192 12522641 33 12468635020010439104 12539745 222 17918277524325425225 13383668 1 17023456449450353234 13530399 1 11599705313159584138 13740195 50 18272651259791159816 13947934 56 18408885101343808805 14150022 121 16773524278684672033 14202775 3 18341054009287935502 14251764 46 18410011035208592334 14251920 17 18410574025320660284 14344974 52 13334746751082851606 14918687 75 17560793373073570655 15065858 18 18336259068810873428 15145343 36 18130785720567824134 15247644 1 17167864158304250186 15347591 1 18120652423326190850 15399244 38 18343017796441101943 15510794 2 18408887326257576498 15890870 6 18259701208046186115 16067689 302 18202283624464689680 16728433 110 18409728490801434004 17686467 74 18410851058140955984 1818759 1 18410856555529737494 18335252 98 18202002101978984302 20105231 36 17988928847402257302 20156587 128 16226317128301478869 21130935 74 18198342845688137394 21267235 1 18412263926039306141 21362267 20 18342454867561966919 21585481 151 18272932756955291727 21792961 116 18260544520737355461 21895431 317 18114174187253238826 232437 2 18411699881417564686 23522609 53 18124346959033633193 23569917 315 18198628744919701710 23729398 52 18268711799729570280 2835820 33 18410575093980935866 306946 40 13912613801267181702 335507 130 18131630089109779220 3552219 110 16845575314455297016 4173938 188 18272366495159839538 44280117 145 18261393308790518125 44389302 135 18202281360431674294 4461854 278 17846779628360111311 4874694 18 12251902590820596168 5381727 24 18408881812221279546 54039377 194 18409729573797265863 54583773 228 18335143116090629508 57303763 39 17417243372413008070 59521270 166 17821723911475411207 59521660 218 17968667132482199621 636775 8 18408605859686041295 6691757 9 15697996358817865925 67123 10 18410855456476746774 9663363 56 18412261736592181973 9962374 69 18341324586813465708 > 688.62 44.08 2.39 0.85 39.45 0.76 0.04 -23.57 2.52 -2.15 0.17 -1.59 -0.19 0.01 > 1535.344 > 361.2 > 2 5 10 $$$$