60187942 -OEChem-05112401513D 56 60 0 1 0 0 0 0 0999 V2000 4.1785 -0.8787 1.7162 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9925 4.1016 -1.1797 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9703 4.5953 0.8530 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6743 -4.9332 0.2678 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6853 -0.0495 0.1769 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4152 2.9366 -0.0120 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6345 -0.0539 -0.0294 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9095 0.8981 -0.3086 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7838 0.7718 0.9629 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0356 0.1917 -1.0959 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4392 0.1244 -0.2046 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6802 2.3383 -0.8038 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6090 0.8427 -0.1416 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4737 -1.5382 -0.5193 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7691 2.3262 -0.1551 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7702 -0.7889 0.5626 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9178 -1.9022 -0.3364 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5312 -0.8393 -1.3227 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7372 -1.2556 -0.0948 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1330 -1.3391 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4569 2.8163 -1.4284 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1392 4.0610 0.7738 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0067 -2.4529 -0.0539 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0378 0.2807 0.1007 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8116 -2.5579 0.1247 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6607 -3.6776 0.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2857 4.6284 1.5733 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0490 -3.7274 0.1525 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0977 -4.9185 0.3511 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2587 1.6920 1.3165 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3432 0.2386 1.8104 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7665 -0.7156 -1.6418 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6379 0.8318 -1.7494 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5957 2.9334 -0.7177 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3862 2.3493 -1.8594 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8594 -2.2650 -1.0425 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3684 2.6136 0.7124 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2504 -2.8558 -0.7288 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4404 -1.5850 0.5575 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7750 0.1873 -1.0782 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6030 -1.0779 -2.3767 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2884 2.1717 -1.7276 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7688 2.8824 -2.2770 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0904 -2.4457 -0.1125 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4837 -0.3514 0.8733 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1642 1.3217 0.4002 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5190 0.1014 -0.8640 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8919 -2.5412 0.1895 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0800 -4.5965 0.0948 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6488 3.8912 2.2939 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0929 4.9678 0.9252 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9301 5.4959 2.1391 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4237 4.3979 -1.9993 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4264 -5.9595 0.4366 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5516 -4.5161 -0.5610 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4440 -4.4011 1.2524 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 2 0 0 0 0 2 21 1 0 0 0 0 2 53 1 0 0 0 0 3 22 2 0 0 0 0 4 28 1 0 0 0 0 4 29 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 16 1 0 0 0 0 6 12 1 0 0 0 0 6 15 1 0 0 0 0 6 22 1 0 0 0 0 7 13 1 0 0 0 0 7 20 1 0 0 0 0 7 24 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 13 2 0 0 0 0 11 19 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 14 36 1 0 0 0 0 15 21 1 0 0 0 0 15 37 1 0 0 0 0 17 18 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 20 2 0 0 0 0 19 23 1 0 0 0 0 20 25 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 22 27 1 0 0 0 0 23 26 2 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 28 2 0 0 0 0 25 48 1 0 0 0 0 26 28 1 0 0 0 0 26 49 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 29 56 1 0 0 0 0 M END > 60187942 > 0.8 > 1 4 13 12 14 5 2 11 10 7 9 3 6 8 > 37 1 -0.57 10 0.22 11 -0.16 12 0.3 13 -0.33 14 -0.1 15 0.48 16 0.63 17 -0.2 18 -0.2 2 -0.68 20 -0.15 21 0.28 22 0.57 23 -0.15 24 0.26 25 -0.15 26 -0.15 27 0.06 28 0.08 29 0.28 3 -0.57 36 0.1 38 0.1 39 0.1 4 -0.36 40 0.1 41 0.1 44 0.15 48 0.15 49 0.15 5 -0.51 53 0.4 6 -0.66 7 0.05 8 0.16 9 0.22 > 6.8 > 10 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 7 cation 4 5 8 9 10 rings 5 7 11 13 19 20 rings 6 19 20 23 25 26 28 rings 6 6 8 11 12 13 15 rings > 29 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 0396652600000001 > 83.0768 > 50.932 > 10411042 1 18265900344122731918 107951 10 17767698152696698054 1100329 8 18411705421962183027 12107183 9 18196956554852418491 12403259 226 18265895937649121551 12553582 1 18336543906256762610 12788726 201 18261115153844086954 13140716 1 18267021842161823523 13785724 45 18049739691223601187 138480 1 16032111166570945150 13911987 19 18046343033184866820 13955234 65 17476370872648281546 14251757 5 18337679624679896302 14363568 33 17762358194045949154 14790565 3 17690852155365330606 14866123 147 18410859832838288971 14955137 171 18337690692694879323 15042514 8 18409453613263858923 15420108 30 16612781532585664026 15439362 3 16894830939645102196 15968369 26 16747902698329896734 16752209 62 18335693889225995950 19591789 44 18265896861177892279 20600515 1 18130245820622705433 20739085 24 17183334561346965041 20775438 99 17476315820442933687 21049683 271 17759534648174946476 21120745 212 18196679443382599300 21133410 32 16012151157278953602 21421861 104 17543058435027213579 23559900 14 18124309664893137459 283562 15 18053377704489930005 3178227 256 18336562551389932665 4409770 3 18334575694574872087 469060 322 18123490296950131585 5104073 3 17472708400287065947 59755656 215 18267583499156171567 70251023 43 18047478004004512083 79837 15 18122908625064974378 9981440 41 17904200325987191840 > 558.39 8.27 7.43 1.12 13.07 0.85 0.06 -7.63 -1.03 -9.23 1.59 0.47 0.9 1.07 > 1214.387 > 308 > 2 5 10 $$$$