46873832 -OEChem-04252400483D 39 38 0 1 0 0 0 0 0999 V2000 0.8838 -2.9036 -0.0751 P 0 0 1 0 0 0 0 0 0 0 0 0 0.5742 2.7440 -0.9275 P 0 0 0 0 0 0 0 0 0 0 0 0 1.9065 -1.6641 -0.2782 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5174 -2.2238 0.3553 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4269 1.7116 -0.0229 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3922 -0.3861 -0.1510 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9313 0.3246 -0.6514 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2663 0.9138 1.5000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6300 -3.4202 -1.5878 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3730 -3.9698 0.8628 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6814 3.8435 -1.3516 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3138 1.9297 -2.3001 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6539 3.3022 -0.2698 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0975 -1.2182 -1.9241 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4208 1.2239 3.7892 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2368 0.2084 0.4449 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3976 -0.7236 0.1608 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2743 -0.8997 0.8572 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0858 -1.1990 -0.4532 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6058 1.1409 -0.5807 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1873 -0.1700 1.5641 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7616 -0.0771 -1.6489 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9792 1.5125 2.6881 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5446 0.7649 1.3370 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1007 -1.5622 0.2480 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7733 -1.5718 1.5640 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3800 -0.4951 1.3404 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3775 -0.3733 -0.5668 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2676 -1.5971 -1.4574 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3654 0.6064 -1.5062 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3134 1.9356 -0.8408 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8058 -0.9447 2.2391 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1408 0.2074 1.9530 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0059 0.3331 -0.3785 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3007 -3.9984 -2.0098 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1026 0.8140 -2.1981 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2598 2.3254 2.5058 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3927 4.6438 -1.8399 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2499 2.3352 -2.9929 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 9 1 0 0 0 0 1 10 2 0 0 0 0 2 5 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 2 13 2 0 0 0 0 3 18 1 0 0 0 0 4 19 1 0 0 0 0 5 20 1 0 0 0 0 6 16 1 0 0 0 0 6 34 1 0 0 0 0 7 17 1 0 0 0 0 7 22 1 0 0 0 0 8 21 1 0 0 0 0 8 23 1 0 0 0 0 9 35 1 0 0 0 0 11 38 1 0 0 0 0 12 39 1 0 0 0 0 14 22 2 0 0 0 0 15 23 2 0 0 0 0 16 18 1 0 0 0 0 16 20 1 0 0 0 0 16 24 1 0 0 0 0 17 19 1 0 0 0 0 17 21 1 0 0 0 0 17 25 1 0 0 0 0 18 26 1 0 0 0 0 18 27 1 0 0 0 0 19 28 1 0 0 0 0 19 29 1 0 0 0 0 20 30 1 0 0 0 0 20 31 1 0 0 0 0 21 32 1 0 0 0 0 21 33 1 0 0 0 0 22 36 1 0 0 0 0 23 37 1 0 0 0 0 M END > 46873832 > 1.2 > 1 85 72 31 61 14 28 116 90 121 50 23 43 106 49 51 16 66 55 75 18 39 53 95 102 92 41 33 80 122 115 101 99 2 110 34 48 89 24 97 100 98 82 74 119 47 35 12 70 77 91 65 32 83 21 76 29 120 10 7 46 37 113 64 59 84 63 5 109 105 86 57 108 103 81 27 25 42 26 79 60 111 78 13 87 44 8 93 62 118 38 96 114 22 54 88 69 36 56 52 19 104 45 112 67 71 94 15 73 107 20 117 30 40 9 58 4 17 68 6 3 11 > 29 1 1.51 10 -0.7 11 -0.77 12 -0.77 13 -0.7 14 -0.57 15 -0.57 16 0.28 17 0.28 18 0.28 19 0.28 2 1.51 20 0.28 21 0.28 22 0.66 23 0.66 3 -0.55 34 0.4 35 0.5 36 0.06 37 0.06 38 0.5 39 0.5 4 -0.55 5 -0.55 6 -0.68 7 -0.43 8 -0.43 9 -0.77 > 14 > 10 1 10 acceptor 1 11 acceptor 1 12 acceptor 1 13 acceptor 1 14 acceptor 1 15 acceptor 1 6 acceptor 1 6 donor 1 9 acceptor 4 2 11 12 13 anion > 23 > 2 > 0 > 0 > 0 > 0 > 1 > 1 > 02CB3CE800000001 > -14.0374 > 50.8 > 10382601 240 17978541670712742018 11370993 70 17833812138614105677 11578080 2 17554285221524506345 12596599 1 17701263520936403350 14251757 17 17754994433951631437 14817 1 15677118036469311377 18219364 16 18187374254326609099 19930381 70 18189321532896289309 23419403 2 16184880056945012970 238 59 18115865385494807453 35225 105 15166665266322420137 539174 4 17984438346712573680 5845 1 9278373907764853697 > 404.73 5.32 4.46 2.47 0.8 0.74 2.07 0.64 -1.9 -2.43 -1.33 2.08 -1.47 -1.36 > 757.928 > 250.9 > 2 5 10 $$$$