9939609 -OEChem-04192401373D 85 89 0 0 0 0 0 0 0999 V2000 -4.5159 0.8705 -2.1031 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.5005 -1.9661 3.4330 F 0 0 0 0 0 0 0 0 0 0 0 0 10.6326 -0.7280 1.2249 F 0 0 0 0 0 0 0 0 0 0 0 0 10.5455 1.2704 0.3864 F 0 0 0 0 0 0 0 0 0 0 0 0 9.8444 0.9133 2.4136 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.2382 5.4667 -0.4524 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7414 1.0830 -2.0597 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6159 1.7618 -0.2948 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4233 -1.0769 -1.2773 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2686 3.2775 -1.1730 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2285 -4.0397 0.1090 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0453 2.8233 0.3869 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8286 2.7675 1.2520 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4939 4.2513 1.4579 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7772 5.0342 1.1668 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5426 4.0622 0.3488 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0732 0.4094 -0.1862 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7523 4.3397 -0.4498 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7251 2.0923 -1.0893 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0252 0.1863 -1.2607 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7739 -2.1220 -0.3235 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9131 -2.9850 -0.8459 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6017 -1.4431 -2.2519 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9865 -1.1692 -1.7406 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0440 -3.5158 1.2065 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9215 -5.1461 -0.5540 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1608 0.9506 -1.3739 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5823 0.0707 -1.9718 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6775 -2.1544 -1.0351 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3239 -4.5900 2.2437 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2542 -4.6946 -1.1268 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5601 -0.6598 -0.7922 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8691 0.3254 -1.4975 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9643 -1.8997 -0.5610 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2511 0.1719 -0.0905 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8950 -0.3959 -0.3014 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9700 0.7956 1.1252 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6166 -1.1740 -0.1157 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8118 -1.4400 -0.1772 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2654 0.9026 0.0486 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0543 0.0734 2.3154 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7008 -1.8963 1.0745 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0985 -1.1855 0.2969 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5521 1.1570 0.5229 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4687 0.1129 0.6471 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4197 -1.2726 2.2901 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8441 0.3853 1.1549 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0568 2.2812 2.2065 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0092 2.2490 0.7761 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2896 4.5522 0.7497 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1107 4.4493 2.4643 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5598 5.9612 0.6285 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3166 5.2716 2.0895 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6093 0.2866 0.7980 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8672 -0.3368 -0.2492 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0155 -1.6710 0.6395 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1044 -2.7463 -0.1315 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5791 -3.4249 -1.7953 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7841 -2.3669 -1.0913 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4349 -0.8659 -3.1699 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4875 -2.4964 -2.5345 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4859 -2.7331 1.7323 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9738 -3.0411 0.8796 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2932 -5.5313 -1.3677 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0571 -6.0052 0.1113 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8660 0.5290 -2.1003 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4916 1.9841 -1.2223 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0593 0.8445 -2.5271 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2330 -3.1288 -0.8537 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0708 -5.3153 1.9077 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4119 -5.1256 2.5292 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7255 -4.1254 3.1515 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9891 -4.4342 -0.3603 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1715 -3.8680 -1.8378 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6918 -5.5300 -1.6871 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3038 1.2940 -1.7285 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4525 -2.6873 0.0063 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6909 1.8450 1.1627 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8355 -1.6733 -1.0558 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5787 -2.4611 -0.4662 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5768 1.7415 -0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8364 0.5589 3.2621 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9831 -2.9448 1.0551 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8010 -2.0102 0.3806 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8299 2.1706 0.7998 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 27 1 0 0 0 0 2 46 1 0 0 0 0 3 47 1 0 0 0 0 4 47 1 0 0 0 0 5 47 1 0 0 0 0 6 18 2 0 0 0 0 7 20 2 0 0 0 0 8 12 1 0 0 0 0 8 17 1 0 0 0 0 8 19 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 9 23 1 0 0 0 0 10 18 1 0 0 0 0 10 19 2 0 0 0 0 11 22 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 12 13 1 0 0 0 0 12 16 2 0 0 0 0 13 14 1 0 0 0 0 13 48 1 0 0 0 0 13 49 1 0 0 0 0 14 15 1 0 0 0 0 14 50 1 0 0 0 0 14 51 1 0 0 0 0 15 16 1 0 0 0 0 15 52 1 0 0 0 0 15 53 1 0 0 0 0 16 18 1 0 0 0 0 17 20 1 0 0 0 0 17 54 1 0 0 0 0 17 55 1 0 0 0 0 21 22 1 0 0 0 0 21 56 1 0 0 0 0 21 57 1 0 0 0 0 22 58 1 0 0 0 0 22 59 1 0 0 0 0 23 24 1 0 0 0 0 23 60 1 0 0 0 0 23 61 1 0 0 0 0 24 28 2 0 0 0 0 24 29 1 0 0 0 0 25 30 1 0 0 0 0 25 62 1 0 0 0 0 25 63 1 0 0 0 0 26 31 1 0 0 0 0 26 64 1 0 0 0 0 26 65 1 0 0 0 0 27 35 1 0 0 0 0 27 66 1 0 0 0 0 27 67 1 0 0 0 0 28 33 1 0 0 0 0 28 68 1 0 0 0 0 29 34 2 0 0 0 0 29 69 1 0 0 0 0 30 70 1 0 0 0 0 30 71 1 0 0 0 0 30 72 1 0 0 0 0 31 73 1 0 0 0 0 31 74 1 0 0 0 0 31 75 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 32 36 1 0 0 0 0 33 76 1 0 0 0 0 34 77 1 0 0 0 0 35 37 2 0 0 0 0 35 38 1 0 0 0 0 36 39 2 0 0 0 0 36 40 1 0 0 0 0 37 41 1 0 0 0 0 37 78 1 0 0 0 0 38 42 2 0 0 0 0 38 79 1 0 0 0 0 39 43 1 0 0 0 0 39 80 1 0 0 0 0 40 44 2 0 0 0 0 40 81 1 0 0 0 0 41 46 2 0 0 0 0 41 82 1 0 0 0 0 42 46 1 0 0 0 0 42 83 1 0 0 0 0 43 45 2 0 0 0 0 43 84 1 0 0 0 0 44 45 1 0 0 0 0 44 85 1 0 0 0 0 45 47 1 0 0 0 0 M END > 9939609 > 1.6 > 2 28 30 57 45 83 80 66 65 86 74 38 56 61 22 75 84 58 82 79 36 52 72 11 37 64 42 55 24 41 31 9 34 85 81 33 53 23 69 76 20 12 73 19 10 43 25 48 67 78 13 40 32 14 50 17 26 29 18 68 59 51 7 49 39 1 27 44 16 54 8 70 15 77 21 4 60 35 71 62 63 46 6 5 3 47 > 54 1 -0.37 10 -0.66 11 -0.81 12 -0.04 13 0.14 15 0.14 16 -0.12 17 0.43 18 0.77 19 0.64 2 -0.19 20 0.57 21 0.3 22 0.27 23 0.44 24 -0.14 25 0.27 26 0.27 27 0.37 28 -0.15 29 -0.15 3 -0.34 33 -0.15 34 -0.15 35 -0.14 37 -0.15 38 -0.15 39 -0.15 4 -0.34 40 -0.15 41 -0.15 42 -0.15 43 -0.15 44 -0.15 45 -0.14 46 0.19 47 1.16 5 -0.34 6 -0.57 68 0.15 69 0.15 7 -0.57 76 0.15 77 0.15 78 0.15 79 0.15 8 -0.52 80 0.15 81 0.15 82 0.15 83 0.15 84 0.15 85 0.15 9 -0.66 > 15.6 > 9 1 10 donor 1 11 cation 1 6 acceptor 1 7 acceptor 5 12 13 14 15 16 rings 6 24 28 29 32 33 34 rings 6 35 37 38 41 42 46 rings 6 36 39 40 43 44 45 rings 6 8 10 12 16 18 19 rings > 47 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0097AA9900000002 > 115.8008 > 45.752 > 10653451 467 18343302600248613449 10930396 42 18409449210742571827 11170278 141 18122066665652045787 11756154 5 18410293622798390113 14040221 222 17560253551782783073 15347590 135 18409736140174819531 16067689 68 16008746918269662219 18603816 31 14634874166925291162 19611394 137 18412265064474489688 21133410 221 18268422603038587937 24771293 8 17704079494790196829 2747138 104 18342190937588573756 4403749 210 18336262328274436997 6201320 215 18410289199203848794 6697151 62 13479427097042084318 > 910.33 26.69 6.75 2.26 81.96 1.77 0.76 -0.71 15.14 -13.67 1.34 -2.28 -0.69 3.3 > 1943.967 > 512.1 > 2 5 10 $$$$