71444486 -OEChem-04252406143D 51 53 0 1 0 0 0 0 0999 V2000 5.3443 0.3332 -0.0622 P 0 0 0 0 0 0 0 0 0 0 0 0 1.1081 1.0902 -1.0727 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3583 2.4103 1.1972 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4341 3.9242 -0.2407 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7993 0.5936 -0.4710 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9263 2.2477 -1.2085 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8841 1.8195 0.2761 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2435 -0.3659 1.3926 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1512 -0.4177 -1.0805 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7700 -0.3150 -0.3975 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0319 0.2111 -0.7700 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2161 -2.0106 -0.3401 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2955 -1.5133 0.0474 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8887 -3.9016 0.3416 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2990 -4.8601 0.1944 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4066 0.3473 1.9332 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2289 1.0888 -0.5311 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1354 1.8206 0.8037 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9522 2.8396 0.5281 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9121 2.0534 -0.3557 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9691 1.2964 0.4368 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0759 -0.7125 -0.5105 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0307 -1.4336 -0.1379 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9457 -2.4739 -0.1064 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4562 -0.0825 -0.9139 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4426 -3.7465 0.1445 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2875 1.1064 -0.4261 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6636 -2.7917 0.2817 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0347 1.4425 1.0475 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8678 1.6009 -1.2572 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1852 1.1335 1.5963 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3987 3.2547 1.4362 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3962 2.6825 -1.1114 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5223 0.5657 1.1164 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5548 2.0013 1.0350 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1835 2.9405 1.9933 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1724 4.5307 -0.4223 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7922 1.1908 -0.8908 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6536 -0.2535 -1.9785 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7312 -0.9969 -0.3770 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3508 0.9037 -0.5991 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7242 -2.9521 0.4441 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9916 1.7271 1.2192 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6264 2.3262 1.3154 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9093 -5.7745 0.3785 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2929 -4.7471 0.0479 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4865 2.9888 -0.9210 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8377 1.9459 0.4679 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0647 -0.6852 1.8235 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2651 0.6347 2.9009 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7840 -0.4453 1.7844 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 1 9 2 0 0 0 0 2 17 1 0 0 0 0 2 20 1 0 0 0 0 3 18 1 0 0 0 0 3 36 1 0 0 0 0 4 19 1 0 0 0 0 4 37 1 0 0 0 0 5 21 1 0 0 0 0 6 27 1 0 0 0 0 6 47 1 0 0 0 0 7 48 1 0 0 0 0 8 49 1 0 0 0 0 10 17 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 11 22 1 0 0 0 0 11 25 1 0 0 0 0 11 38 1 0 0 0 0 12 22 2 0 0 0 0 12 24 1 0 0 0 0 13 23 2 0 0 0 0 13 28 1 0 0 0 0 14 26 1 0 0 0 0 14 28 2 0 0 0 0 15 26 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 29 1 0 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 17 18 1 0 0 0 0 17 30 1 0 0 0 0 18 19 1 0 0 0 0 18 31 1 0 0 0 0 19 20 1 0 0 0 0 19 32 1 0 0 0 0 20 21 1 0 0 0 0 20 33 1 0 0 0 0 21 34 1 0 0 0 0 21 35 1 0 0 0 0 23 24 1 0 0 0 0 24 26 2 0 0 0 0 25 27 1 0 0 0 0 25 39 1 0 0 0 0 25 40 1 0 0 0 0 27 29 1 0 0 0 0 27 41 1 0 0 0 0 28 42 1 0 0 0 0 29 43 1 0 0 0 0 29 44 1 0 0 0 0 M END > 71444486 > 1 > 2 27 41 25 45 24 34 37 43 28 44 39 21 22 31 36 6 30 33 16 42 26 14 12 29 38 18 46 23 19 9 35 15 17 10 40 32 13 11 8 3 20 7 1 4 5 > 40 1 1.51 10 0.05 11 -0.85 12 -0.57 13 -0.57 14 -0.62 15 -0.9 16 -0.99 17 0.54 18 0.28 19 0.28 2 -0.56 20 0.28 21 0.28 22 0.27 23 0.11 24 0.23 25 0.37 26 0.41 27 0.28 28 0.47 29 0.27 3 -0.68 36 0.4 37 0.4 38 0.4 4 -0.68 42 0.15 45 0.4 46 0.4 47 0.4 48 0.5 49 0.5 5 -0.55 50 0.36 51 0.36 6 -0.68 7 -0.77 8 -0.77 9 -0.7 > 9 > 21 1 11 donor 1 15 cation 1 15 donor 1 16 cation 1 16 donor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 13 14 28 cation 4 1 7 8 9 anion 4 10 11 12 22 cation 5 10 12 22 23 24 rings 5 2 17 18 19 20 rings 6 13 14 23 24 26 28 rings > 29 > 4 > 1 > 0 > 0 > 0 > 1 > 6 > 0442280600000002 > 29.0455 > 106.761 > 10906281 52 18058467528704117076 1100329 8 18339643446577714576 11578080 2 13775883877659212279 12422481 6 17968645021899933632 12788726 201 18202003218444173896 13140716 1 18196656408776541633 14466204 15 18410570704028889969 14790565 3 18410293597007870332 14866123 147 18411419556896490714 15081414 286 18341901740229029084 15420108 30 18059009476546470607 15664445 248 17768818559035180695 15927050 60 18411415120443544759 1601671 61 18409724049825952592 16112460 7 18202009858015591176 19591789 44 18265895946492062207 20600515 1 18271256031117915044 20739085 24 18191598457952267881 21279426 13 18413671296886069596 22440779 20 16593406896416849274 23559900 14 18199183070261936864 3178227 256 18337685195458480729 335352 9 18410853283022984868 350125 39 18264770033800875791 3680242 22 18335413531273345346 38695281 34 18409726240538945935 404807 14 14758207279513505972 484989 97 18120085350357913103 5265222 85 18261402195320004972 5385378 56 18339084766317618761 58260988 521 18042425615505161075 59755656 215 18338233756680597236 6138700 20 18341049632066569942 7226269 152 18131071540960220561 > 518.83 11.14 4.91 1.09 4 4.68 -0.23 -6.14 -0.39 -0.5 -0.6 -0.73 -0.38 -0.12 > 1080.915 > 296.6 > 2 5 10 $$$$