60187102 -OEChem-05092408343D 70 75 0 1 0 0 0 0 0999 V2000 8.7180 1.6186 1.7392 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.8577 -1.7416 2.8506 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1943 1.8770 -1.8768 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4266 -5.9476 -1.0336 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3448 1.8954 -1.0607 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8953 1.2227 -0.1248 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4057 1.0596 1.0157 N 0 0 2 0 0 0 0 0 0 0 0 0 -1.7768 -2.6099 0.5492 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1729 1.4368 0.2021 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0691 0.5757 0.6200 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5675 1.2005 -0.7076 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4849 0.8043 1.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0078 1.3951 1.3771 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3563 -0.9180 0.4857 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7463 -0.3676 1.2472 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6522 -1.2683 0.7756 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3463 -2.0674 0.0505 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7493 1.4961 -0.3366 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5739 -3.1234 0.1070 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0368 -0.5979 2.7348 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1121 1.5422 -0.6953 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6549 -2.3441 -0.3956 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2413 -4.4356 -0.2503 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2387 1.6024 -0.5299 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9986 -3.6524 -0.7559 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0640 -4.6812 -0.6821 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9885 2.4507 0.2849 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8689 0.8526 -1.5231 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5446 1.6864 -0.0393 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3683 2.5496 0.1063 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2487 0.9513 -1.7017 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9984 1.7998 -0.8869 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4734 1.5263 0.9891 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9681 2.0935 -1.3044 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4249 -6.9578 -0.9365 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8256 1.7732 0.7522 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3203 2.3405 -1.5412 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2491 2.1806 -0.5129 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0500 2.7819 -0.1930 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4996 0.5733 -1.6013 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2005 2.2049 -0.9389 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5774 1.6110 1.9357 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0110 -0.0795 1.5715 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8386 2.4720 1.2465 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8928 1.2235 2.4560 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6584 -0.6357 0.6988 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6221 -3.1487 0.6793 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3460 2.5003 -0.5256 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3047 0.8448 -1.0994 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5972 0.2441 3.1565 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1265 -0.7453 3.3265 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4033 -1.5612 -0.4648 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0134 -5.1913 -0.1755 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9492 1.1478 1.1502 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0105 -3.8592 -1.0961 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0401 -1.8710 3.7968 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5099 3.0447 1.0592 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2979 0.1864 -2.1641 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8894 3.2282 0.7730 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7341 0.3644 -2.4766 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1571 1.2095 1.9795 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3121 2.2401 -2.1505 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8848 -7.8997 -1.2535 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4095 -6.7657 -1.6196 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0925 -7.0985 0.0976 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6515 2.6577 -2.5259 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3020 2.3727 -0.6969 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1078 2.7333 -0.4715 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7303 3.8202 -0.3322 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9797 2.4625 0.8523 H 0 0 0 0 0 0 0 0 0 0 0 0 1 36 1 0 0 0 0 2 20 1 0 0 0 0 2 56 1 0 0 0 0 3 21 2 0 0 0 0 4 26 1 0 0 0 0 4 35 1 0 0 0 0 5 32 1 0 0 0 0 5 39 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 21 1 0 0 0 0 7 13 1 0 0 0 0 7 15 1 0 0 0 0 7 18 1 0 0 0 0 8 16 1 0 0 0 0 8 19 1 0 0 0 0 8 47 1 0 0 0 0 9 21 1 0 0 0 0 9 29 1 0 0 0 0 9 54 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 15 20 1 0 0 0 0 15 46 1 0 0 0 0 17 19 2 0 0 0 0 17 22 1 0 0 0 0 18 24 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 23 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 22 25 2 0 0 0 0 22 52 1 0 0 0 0 23 26 2 0 0 0 0 23 53 1 0 0 0 0 24 27 2 0 0 0 0 24 28 1 0 0 0 0 25 26 1 0 0 0 0 25 55 1 0 0 0 0 27 30 1 0 0 0 0 27 57 1 0 0 0 0 28 31 2 0 0 0 0 28 58 1 0 0 0 0 29 33 2 0 0 0 0 29 34 1 0 0 0 0 30 32 2 0 0 0 0 30 59 1 0 0 0 0 31 32 1 0 0 0 0 31 60 1 0 0 0 0 33 36 1 0 0 0 0 33 61 1 0 0 0 0 34 37 2 0 0 0 0 34 62 1 0 0 0 0 35 63 1 0 0 0 0 35 64 1 0 0 0 0 35 65 1 0 0 0 0 36 38 2 0 0 0 0 37 38 1 0 0 0 0 37 66 1 0 0 0 0 38 67 1 0 0 0 0 39 68 1 0 0 0 0 39 69 1 0 0 0 0 39 70 1 0 0 0 0 M END > 60187102 > 1 > 1 124 40 73 120 111 108 91 13 117 29 97 66 52 42 90 115 8 30 113 34 80 65 86 22 70 68 92 93 12 64 19 112 103 100 67 110 81 71 122 44 20 125 39 87 123 77 72 54 56 37 53 119 27 69 98 35 57 121 76 21 43 41 49 102 61 114 118 38 25 82 94 62 24 59 31 51 47 83 50 95 55 63 17 60 58 96 101 84 116 7 104 74 5 23 45 11 107 89 85 99 14 16 46 78 33 106 75 109 26 48 105 28 79 32 88 4 18 3 10 2 36 15 9 6 > 52 1 -0.19 10 0.16 11 0.22 12 0.22 13 0.27 14 -0.16 15 0.45 16 -0.33 18 0.41 19 -0.15 2 -0.68 20 0.28 21 0.69 22 -0.15 23 -0.15 24 -0.14 25 -0.15 26 0.08 27 -0.15 28 -0.15 29 0.12 3 -0.57 30 -0.15 31 -0.15 32 0.08 33 -0.15 34 -0.15 35 0.28 36 0.19 37 -0.15 38 -0.15 39 0.28 4 -0.36 47 0.27 5 -0.36 52 0.15 53 0.15 54 0.37 55 0.15 56 0.4 57 0.15 58 0.15 59 0.15 6 -0.51 60 0.15 61 0.15 62 0.15 66 0.15 67 0.15 7 -0.81 8 0.03 9 -0.55 > 9.2 > 15 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 cation 1 8 cation 1 8 donor 1 9 donor 4 6 10 11 12 rings 5 8 14 16 17 19 rings 6 17 19 22 23 25 26 rings 6 24 27 28 30 31 32 rings 6 29 33 34 36 37 38 rings 6 7 10 13 14 15 16 rings > 39 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 039661DE00000001 > 123.6421 > 76.303 > 10290309 65 18341067276035626682 10305334 12 17313103076895362744 10369192 42 18187077352566220557 11135609 187 18340765957972047857 11136131 41 18334853879491486123 11146346 60 18115581691149769584 11443803 9 18261945327756239169 12522641 33 18410853235425137565 12597179 24 18260270733324596187 13540713 4 18043554762634509835 13911987 19 18413673521521198017 15064986 96 18335140852395022770 15439362 3 18265615386354032757 15773216 30 18268991990826622055 16992752 21 9222957014940397712 19304144 158 18114738245055164229 20554085 129 18201425979102683048 23569943 247 13755028380434457916 24771750 20 18339641131464281007 25019877 29 18334573533948120165 25223398 141 18191028008833077457 3103668 31 18051689146893450399 4017518 198 18412549812807383942 4366758 6 18411414012325618988 4394409 98 18409731793990084884 4403749 210 18265617761339299456 4516262 110 18339356363097253165 45266715 3 18272660008934824390 46194498 28 18117834396778638877 504843 32 18262240031132228274 5080951 261 17630891697024750798 5085150 59 18410569630524247874 57527295 17 17917709055729282009 6058803 2 17609499677053802916 6669772 16 18412546474800052351 6691757 9 18272094954711243128 6898599 12 18120378911266898372 9961470 85 18342461440037536758 > 751.93 21.34 6.84 1.75 6.97 18.12 -0.75 -35.67 3.93 2.88 2.89 -0.7 -0.08 1.65 > 1655.171 > 409.5 > 2 5 10 $$$$