70145434 -OEChem-04252410343D 72 75 0 0 0 0 0 0 0999 V2000 -2.1059 0.5560 -2.3937 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4907 -1.2219 -2.6907 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6445 -2.0914 -0.5872 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0343 5.4870 -0.0436 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9352 -1.7957 -0.0452 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5069 7.3404 1.3350 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6554 -1.9777 0.0845 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.3872 -1.8389 0.1662 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7365 -0.9470 -0.3424 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3071 -0.1280 -0.9957 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5994 -1.6508 0.8867 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0110 -1.1672 -0.8113 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8174 -2.2887 1.1315 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0215 -2.4407 -0.0488 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7589 -0.6626 -0.8843 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2335 1.3995 -0.7369 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0230 -1.3470 0.3203 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4471 -1.8069 1.8173 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0419 -3.0780 2.2651 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6050 -0.6616 -2.0125 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2367 -2.5934 2.9558 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9895 -3.2182 3.1741 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7614 0.1483 -0.3522 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2027 1.8768 0.4991 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0623 -1.9537 -1.3165 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6028 2.2959 -1.7399 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0670 -0.3319 -0.2520 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2693 3.2503 0.7323 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3679 -2.4340 -1.2164 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5361 3.6695 -1.5068 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3704 -1.6230 -0.6841 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1001 4.1467 -0.2706 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3177 -1.0348 0.9601 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7823 -1.8286 -1.2434 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6282 -1.2114 -0.0323 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4211 5.9141 1.2448 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1343 -2.6903 1.0416 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7565 7.9393 1.5920 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1338 -0.2262 -2.0795 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1617 -3.3137 0.5976 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1428 -2.8184 -1.0673 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8371 -1.0823 1.3707 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8590 -0.4259 -0.2532 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4075 -1.3188 1.6995 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9914 -3.5663 2.4538 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0380 -2.7125 3.6802 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1319 -3.8223 4.0666 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5830 1.1510 0.0192 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4859 1.2062 1.3039 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2935 -2.5948 -1.7394 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9442 1.9380 -2.7075 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7943 0.3498 0.1754 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6144 3.5502 1.7157 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5986 -3.4400 -1.5558 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 4.3630 -2.2918 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3149 0.0187 0.6574 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3392 -1.4194 0.8629 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0651 -1.0901 2.0250 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8096 -2.1956 -1.3521 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7343 -0.8246 -1.6808 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1600 -2.4981 -1.8446 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5281 0.8790 -3.2181 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7118 -0.3185 -0.6621 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3746 -0.9241 0.9961 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4457 5.5589 1.4028 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2331 5.5434 2.0443 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1325 -3.1266 0.9495 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3959 -3.4973 1.0161 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0753 -2.1544 1.9938 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6252 9.0245 1.6105 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4702 7.6864 0.8022 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1408 7.6187 2.5650 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 62 1 0 0 0 0 2 20 2 0 0 0 0 3 31 1 0 0 0 0 3 35 1 0 0 0 0 4 32 1 0 0 0 0 4 36 1 0 0 0 0 5 35 1 0 0 0 0 5 37 1 0 0 0 0 6 36 1 0 0 0 0 6 38 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 8 17 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 2 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 10 39 1 0 0 0 0 11 13 1 0 0 0 0 11 18 2 0 0 0 0 12 20 1 0 0 0 0 13 19 2 0 0 0 0 14 17 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 23 2 0 0 0 0 15 25 1 0 0 0 0 16 24 2 0 0 0 0 16 26 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 21 1 0 0 0 0 18 44 1 0 0 0 0 19 22 1 0 0 0 0 19 45 1 0 0 0 0 21 22 2 0 0 0 0 21 46 1 0 0 0 0 22 47 1 0 0 0 0 23 27 1 0 0 0 0 23 48 1 0 0 0 0 24 28 1 0 0 0 0 24 49 1 0 0 0 0 25 29 2 0 0 0 0 25 50 1 0 0 0 0 26 30 2 0 0 0 0 26 51 1 0 0 0 0 27 31 2 0 0 0 0 27 52 1 0 0 0 0 28 32 2 0 0 0 0 28 53 1 0 0 0 0 29 31 1 0 0 0 0 29 54 1 0 0 0 0 30 32 1 0 0 0 0 30 55 1 0 0 0 0 33 56 1 0 0 0 0 33 57 1 0 0 0 0 33 58 1 0 0 0 0 34 59 1 0 0 0 0 34 60 1 0 0 0 0 34 61 1 0 0 0 0 35 63 1 0 0 0 0 35 64 1 0 0 0 0 36 65 1 0 0 0 0 36 66 1 0 0 0 0 37 67 1 0 0 0 0 37 68 1 0 0 0 0 37 69 1 0 0 0 0 38 70 1 0 0 0 0 38 71 1 0 0 0 0 38 72 1 0 0 0 0 M END > 70145434 > 1.2 > 2 6 21 25 22 8 20 14 11 18 19 3 12 5 1 4 13 17 10 7 24 16 23 15 9 > 50 1 -0.65 10 0.47 12 -0.24 13 -0.15 14 0.26 15 -0.14 16 -0.14 17 0.27 18 -0.15 19 -0.15 2 -0.57 20 0.81 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.36 30 -0.15 31 0.08 32 0.08 33 0.27 34 0.27 35 0.56 36 0.56 37 0.28 38 0.28 4 -0.36 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.56 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 6 -0.56 62 0.5 7 0.05 8 -0.81 9 -0.18 > 13 > 13 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 cation 1 8 cation 3 1 2 20 anion 5 7 9 11 12 13 rings 6 11 13 18 19 21 22 rings 6 15 23 25 27 29 31 rings 6 16 24 26 28 30 32 rings > 38 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 042E559A00000002 > 133.4944 > 66.196 > 11578080 2 17318193957835111799 11720765 8 18340487884561917249 12293681 160 18115570557327675422 12741549 16 18272650156031946731 12788726 201 18193262014871373646 14028597 1 17968660389240607154 140371 6 18188221918411240558 14068700 675 18186239516020578646 14705955 166 18267287769768393192 15131766 46 16842737608388225544 15351339 4 17677599891649842467 15775530 1 17393339014414730754 15927050 60 17543925503088733158 16114785 44 18121231874433161802 20238998 120 18413390938242516661 20642791 13 18264779770249155998 21344244 181 8430330051897343944 21792938 324 18272079492107103441 21927370 108 18337397050144143798 23558518 356 18046078055789014702 23559900 14 17970632006894424727 283562 15 18189054196788860378 4408954 87 17409677371447866625 508180 173 18187082875888160763 5265222 85 16600716557388256292 57527295 17 17906188587045684647 57527306 92 18201440208598197409 57527452 28 16515409555703090386 6004065 56 18337957912285263631 6086070 43 18263905723636205687 6376802 137 18408323263854585684 9896288 288 17904216827520769840 9981440 41 17114662372633112201 > 736.84 13.2 8.88 2.41 8.48 30.85 0.83 -20.5 -1 2.51 6.92 -1.41 -1.03 0.38 > 1580.806 > 407.7 > 2 5 10 $$$$