19654189 -OEChem-04192422203D 60 63 0 0 0 0 0 0 0999 V2000 1.4639 -1.0995 1.1160 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.1849 2.6756 2.5982 S 0 0 0 0 0 0 0 0 0 0 0 0 5.4425 0.9908 -0.8471 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7966 2.5185 -0.3856 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9457 0.9605 0.7551 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3483 1.5270 0.7771 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4771 0.5055 -0.5520 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3981 0.9371 0.9216 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2541 1.0259 -1.3250 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0771 0.5073 1.5544 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9515 0.5950 -0.6558 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7730 0.9973 -1.1925 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0910 1.6358 1.3099 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9426 0.1314 -0.8128 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8440 -1.1277 0.1367 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1566 -1.6598 -0.3490 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4240 -3.0802 0.1728 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1834 -3.9754 0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9959 -3.4304 0.8475 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 -1.9517 0.6571 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4185 0.2342 0.1122 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1450 0.3901 0.6161 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6933 0.4321 0.3238 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2765 -0.9729 -1.5970 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1960 1.3450 -0.3781 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7779 -0.3713 0.6760 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3611 -1.7762 -1.2449 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1117 -1.4754 -0.1084 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2685 2.0471 -1.3500 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5861 1.4641 -1.8145 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4433 -0.5927 -0.5907 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4966 2.0276 0.9967 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2114 0.4946 1.5045 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2720 0.6580 -2.3576 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2906 2.1221 -1.3711 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0252 -0.5894 1.5653 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0429 0.8104 2.6028 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8478 -0.4936 -0.7244 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1116 1.0505 -1.1898 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9749 2.0437 -0.9295 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6814 0.9874 -2.2870 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1616 -1.6649 -1.4455 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9928 -1.0475 0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2647 -3.5194 -0.3760 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7189 -3.0360 1.2293 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4168 -4.9926 0.3721 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9049 -4.0426 -1.0217 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1586 -3.6374 1.9124 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0800 -3.9504 0.5448 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8929 2.3864 0.7623 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4522 1.2948 0.9389 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6980 -1.2194 -2.4834 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3639 -0.1359 1.5595 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6207 -2.6362 -1.8551 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9565 -2.1006 0.1656 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4463 2.7794 -0.5548 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7624 2.5361 -2.1895 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2433 2.2452 -2.2065 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4214 0.7147 -2.5957 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0943 0.9551 -0.9888 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 22 1 0 0 0 0 2 13 2 0 0 0 0 3 25 1 0 0 0 0 3 29 1 0 0 0 0 4 25 2 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 13 1 0 0 0 0 6 13 1 0 0 0 0 6 22 1 0 0 0 0 6 50 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 7 31 1 0 0 0 0 8 10 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 11 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 14 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 14 23 2 0 0 0 0 14 24 1 0 0 0 0 15 16 1 0 0 0 0 15 20 2 0 0 0 0 15 21 1 0 0 0 0 16 17 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 18 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 19 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 20 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 21 22 2 0 0 0 0 21 25 1 0 0 0 0 23 26 1 0 0 0 0 23 51 1 0 0 0 0 24 27 2 0 0 0 0 24 52 1 0 0 0 0 26 28 2 0 0 0 0 26 53 1 0 0 0 0 27 28 1 0 0 0 0 27 54 1 0 0 0 0 28 55 1 0 0 0 0 29 30 1 0 0 0 0 29 56 1 0 0 0 0 29 57 1 0 0 0 0 30 58 1 0 0 0 0 30 59 1 0 0 0 0 30 60 1 0 0 0 0 M END > 19654189 > 1 > 6 93 143 98 68 131 136 66 83 36 16 156 50 148 145 109 90 58 153 37 127 92 94 26 95 80 46 133 11 19 64 108 139 154 141 28 87 137 119 14 56 123 40 47 149 34 78 124 43 27 42 111 96 105 79 52 67 99 81 84 55 60 75 147 69 115 76 120 22 73 110 82 70 33 86 41 61 35 151 31 59 3 48 100 44 65 121 114 103 12 107 138 113 88 53 146 8 21 152 25 134 74 49 112 30 85 63 135 101 51 140 5 142 13 150 24 45 7 54 130 77 20 4 91 125 128 106 129 38 17 89 62 118 126 15 155 9 39 144 132 29 1 32 2 10 104 71 117 72 57 122 102 23 116 97 18 > 30 1 -0.08 10 0.3 11 0.3 12 0.14 13 0.5 14 -0.14 15 -0.18 16 0.18 19 0.18 2 -0.38 20 -0.14 21 -0.09 22 0.1 23 -0.15 24 -0.15 25 0.81 26 -0.15 27 -0.15 28 -0.15 29 0.28 3 -0.43 4 -0.57 5 -0.66 50 0.37 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 6 -0.49 > 10 > 7 1 2 acceptor 1 4 acceptor 1 6 donor 5 1 15 20 21 22 rings 6 14 23 24 26 27 28 rings 6 15 16 17 18 19 20 rings 6 5 7 8 9 10 11 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 012BE62D00000006 > 83.8903 > 35.579 > 10299344 5 18343585153372599431 10319926 262 14620789440749435525 10595046 47 18409166580498980733 10622 236 18051683348265373747 10693767 8 18199760146557863846 11456790 92 11959743663184020102 12166972 35 18409166576219422117 12422481 6 15769772438818591133 12788726 201 17775010041885686672 13533116 47 18412261722683789819 13540713 5 18055085267991954920 1361 2 18114180847802859415 1361 4 18409727392091893223 13782708 43 18041554720581210003 13911987 19 18189073030774653524 14251764 30 18340480089575660787 14347424 109 10447927261409935070 14856354 85 17703791462289689975 15064986 266 18187940439044389409 15082195 135 17531824535794982156 15183329 4 17847059996073307581 15348495 7 11671771707136315597 15352257 5 18409727370664237195 15799311 1 18340775927065687575 17134984 74 18410574020012479430 18335252 98 18187089485732214867 19319366 153 18342167917006874646 20554085 129 14634867574177469320 20715895 44 7997972401246475511 21344244 246 18336268947525960526 21521239 73 18271818895941441998 23516275 137 18127997264206661219 23522609 53 18129405785888414705 23559900 14 14346360018401023768 24771293 8 16225764121102760613 24771750 20 17171822563278282853 25147074 1 18057334894357067992 2748736 6 11530481117335463655 3004659 81 18337945688918583026 3103668 31 17829902279819917994 3472631 163 15430321368714919372 34797466 226 17603305964386528661 397830 11 11455593440491791213 4098825 35 18261392179102991629 439807 62 18412540990902079959 4435113 14 18335430088715916307 44880168 125 16200148772618918973 44880568 143 17313661560568222933 46194498 28 18114456756786791454 465052 167 18060134341107686439 5104073 3 17131826569718761569 54039377 194 18200311014225189654 57634706 280 17915728977000492336 6058803 2 17981338793997304584 6679774 75 16630524072481543135 7970288 3 18130216039699925999 > 603.38 22.06 3.47 1.71 26.19 2.72 0.28 6.89 -10.43 -6.66 0.78 0.07 -1.05 -3 > 1257.286 > 343.8 > 2 5 10 $$$$