69755665 -OEChem-04192406453D 58 61 0 0 0 0 0 0 0999 V2000 -3.0135 0.8949 1.7615 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4998 0.1493 1.6421 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9449 1.0784 1.1788 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7733 0.2586 1.5571 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1309 0.9328 -0.4790 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3890 -0.1772 -1.0633 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4028 -0.0639 0.4291 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8931 2.0748 1.4285 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2506 -0.7253 1.1884 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2586 1.4556 2.2184 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0635 1.6827 0.4561 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1512 0.0990 1.3923 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3043 0.8259 0.6375 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6339 -1.1204 0.7304 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8118 -1.1833 -0.6515 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9157 -2.2342 1.5214 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2715 -2.3601 -1.2426 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3755 -3.4110 0.9303 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3744 0.2932 -0.6973 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5260 -0.0394 -1.5086 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5533 -3.4740 -0.4517 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0743 0.5154 -1.8831 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8999 -0.5596 0.2734 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4069 0.9382 -1.8197 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2998 -0.1152 -2.0985 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1253 -1.1902 0.0582 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7996 1.0068 -1.3428 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8253 -0.9680 -1.1278 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4244 2.2359 -1.2059 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7388 2.2506 -0.7525 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6668 -0.1233 -0.6251 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3790 1.0529 -0.4542 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1770 -0.8220 0.2632 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0443 0.2588 -0.5578 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5146 2.4811 0.4810 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2966 2.9121 2.0104 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1641 -1.5352 0.5845 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6154 -1.1703 2.1224 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0789 1.1530 3.2174 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0549 2.1948 2.3529 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8235 1.8433 -0.6018 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3213 2.6590 0.8871 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7810 -2.1979 2.5994 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8280 1.5420 -1.2357 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4146 -2.4277 -2.3186 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5949 -4.2783 1.5461 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5128 0.0173 -1.8979 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9112 -4.3904 -0.9118 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6762 1.1775 -2.6478 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4186 -0.7815 1.2153 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0639 1.7695 -2.4305 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8448 0.0578 -3.0219 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5358 -1.8545 0.8132 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7795 -1.4590 -1.2954 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9192 3.1676 -1.4387 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2632 3.1937 -0.6312 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1200 -1.0845 -0.4060 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4030 1.0404 -0.0991 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 13 2 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 11 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 12 1 0 0 0 0 5 13 1 0 0 0 0 5 19 1 0 0 0 0 5 44 1 0 0 0 0 6 27 1 0 0 0 0 6 31 2 0 0 0 0 7 9 1 0 0 0 0 7 33 1 0 0 0 0 7 34 1 0 0 0 0 8 10 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 13 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 14 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 15 17 2 0 0 0 0 15 20 1 0 0 0 0 16 18 1 0 0 0 0 16 43 1 0 0 0 0 17 21 1 0 0 0 0 17 45 1 0 0 0 0 18 21 2 0 0 0 0 18 46 1 0 0 0 0 19 22 2 0 0 0 0 19 23 1 0 0 0 0 20 24 2 3 0 0 0 20 47 1 0 0 0 0 21 48 1 0 0 0 0 22 25 1 0 0 0 0 22 49 1 0 0 0 0 23 26 2 0 0 0 0 23 50 1 0 0 0 0 24 27 1 0 0 0 0 24 51 1 0 0 0 0 25 28 2 0 0 0 0 25 52 1 0 0 0 0 26 28 1 0 0 0 0 26 53 1 0 0 0 0 27 29 2 0 0 0 0 28 54 1 0 0 0 0 29 30 1 0 0 0 0 29 55 1 0 0 0 0 30 32 2 0 0 0 0 30 56 1 0 0 0 0 31 32 1 0 0 0 0 31 57 1 0 0 0 0 32 58 1 0 0 0 0 M END > 69755665 > 1.2 > 2 29 111 18 79 116 37 4 72 44 54 19 133 35 73 107 75 104 32 51 105 33 53 120 85 58 26 86 22 34 106 13 47 125 5 25 77 103 130 109 14 41 128 99 115 132 119 126 28 102 91 94 123 127 68 66 74 110 82 50 90 15 93 27 117 124 11 31 56 87 16 8 78 100 112 113 131 70 121 48 7 43 64 114 42 46 52 36 55 23 81 135 62 57 1 65 89 59 45 6 17 84 21 136 108 60 39 61 134 76 67 88 101 83 63 69 92 12 24 96 122 118 30 10 49 98 20 80 71 3 95 9 97 38 40 129 > 48 1 -0.57 10 0.3 11 0.33 12 0.54 13 0.57 14 0.09 15 0.03 16 -0.15 17 -0.15 18 -0.15 19 0.12 2 -0.57 20 -0.18 21 -0.15 22 -0.15 23 -0.15 24 -0.18 25 -0.15 26 -0.15 27 0.34 28 -0.15 29 -0.15 3 -0.81 30 -0.15 31 0.16 32 -0.15 4 -0.66 43 0.15 44 0.37 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.55 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 6 -0.62 7 0.27 8 0.27 9 0.3 > 9.2 > 9 1 1 acceptor 1 2 acceptor 1 3 cation 1 5 donor 1 6 acceptor 6 14 15 16 17 18 21 rings 6 19 22 23 25 26 28 rings 6 3 4 7 8 9 10 rings 6 6 27 29 30 31 32 rings > 32 > 0 > 0 > 0 > 1 > 0 > 1 > 3 > 0428631100000002 > 99.1149 > 45.672 > 10 15 11674877792787576804 10119406 146 18131638859337915251 10165383 225 18335136459049283549 10369192 42 15068624876827124635 10391435 84 17988915713581851602 10674148 151 17275100597024156641 10930396 42 8790597079610255213 11135609 201 13190341288144046464 11135926 11 18059585662930351502 11200772 48 18343581811619342417 11273773 46 18202847655831621295 11828042 74 18059861670518800653 12082328 90 17240488030784158514 13761468 95 17678162811849768477 13782708 43 17985258831891409359 14068700 675 12175608591096080125 14279260 333 17418099772254928841 15064986 266 18114749351386702715 15183329 4 18260831475944551440 15188451 53 15697999622566047448 15230672 131 18409722950494328994 15347590 135 9439405726590336092 15510800 12 17203620293639843718 16114785 44 13037531054456609859 16992610 120 18259988150246265093 18927931 339 17918004892453955898 20721686 56 17346331353801496902 21756936 100 16081087073989582425 23198884 109 18409162221370919333 23559900 14 17773865570592965065 23576562 1 18041846245396375789 249057 25 13398630601840411946 25269216 80 17458911551696774787 32027 91 17059770143468800002 3383291 50 17203606004167930287 3610482 184 17458060465134560230 3663271 9 12103572966164141726 38570 142 17240479195667197977 4098825 35 17603303735192981258 4107672 100 18187082862744782591 4149490 64 14116934973072059837 4394409 98 18272373074722825870 44802255 64 18186803561248818499 469060 322 12685084926488369083 484985 159 17917156104037861979 504579 68 18413392012870265114 5265222 85 18261394515480635618 563151 40 18040150730284945347 5937810 71 13912906258676026870 59682541 35 10809352130685644820 6371009 1 12751234835232555124 6523845 18 13479136808681581780 6703917 75 17894634734599063235 9689198 14 15647334100313112004 > 626.88 24.42 2.76 2.07 46.24 2.11 -0.17 -1.94 14.83 -5.23 -0.15 0.57 -0.42 1.4 > 1351.348 > 341.2 > 2 5 10 $$$$