49851483 -OEChem-04242413143D 74 78 0 0 0 0 0 0 0999 V2000 -4.7407 -0.2307 1.0299 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6413 -1.5084 0.9487 O 0 0 0 0 0 0 0 0 0 0 0 0 12.0836 -0.4308 -1.2738 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7272 0.0181 -1.0457 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4819 -0.4348 -0.9410 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4645 0.4851 0.3272 N 0 0 0 0 0 0 0 0 0 0 0 0 10.2159 0.6761 -0.4482 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.0666 0.2748 -0.5635 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0012 -0.6568 0.7756 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4514 0.7734 -1.2514 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5050 1.8142 0.8401 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5754 -0.9254 0.2639 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0238 0.4998 -1.7550 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0812 1.5364 0.3279 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9352 -0.4309 -0.4255 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9937 0.6049 1.6554 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4417 2.0274 -0.3609 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6442 -0.2201 -0.1950 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1800 -0.7077 -0.4603 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1300 -0.8950 -1.3594 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9457 -0.7894 0.9123 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1541 -1.1642 -0.8860 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6617 -1.0586 1.3859 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3882 -1.2460 0.4867 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4313 1.1899 1.1816 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1183 -0.6243 -0.3821 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5978 1.7349 0.3554 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2735 -0.1116 -1.2414 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3391 -0.0055 1.1216 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1274 -0.2580 0.2262 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9361 -0.7632 1.0385 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7349 -1.0586 0.1500 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5871 0.4685 -0.5908 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4935 1.4167 0.1529 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3526 -1.5142 1.3603 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1211 0.9303 -2.1043 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5037 2.7102 1.4709 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5667 -1.8367 -0.3490 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9354 -1.1349 1.1275 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6775 1.3430 -2.3674 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0241 -0.3788 -2.4137 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4186 1.4395 1.1944 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7151 2.4029 -0.2390 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9616 -1.3296 -1.0538 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9600 -0.2569 -0.0752 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3426 0.4514 2.5248 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0018 0.7972 2.0425 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1131 2.8974 -0.9426 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4578 2.2447 -0.0093 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5632 0.0088 -2.0478 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5740 -0.3911 -1.9528 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3008 -0.8398 -2.4316 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7057 -0.6565 1.6692 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9366 -1.3310 -1.6201 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4837 -1.1212 2.4561 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8158 0.5185 1.9610 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9456 2.0353 1.6836 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4996 -1.3673 0.3313 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4197 -1.1392 -1.0489 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3200 2.2063 1.0251 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2479 2.5051 -0.3428 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8991 0.5404 -2.0403 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7813 -0.9548 -1.7208 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0433 0.7539 1.8577 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6055 -0.9053 1.6911 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8498 0.6682 -0.2929 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3551 -1.0017 -0.5448 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2082 -1.6720 1.5897 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6533 -0.0242 1.7986 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9892 -1.8409 -0.5746 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4834 -0.1345 -0.3870 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2807 2.4504 -0.1322 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3721 1.2835 1.2312 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5352 1.2016 -0.1046 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 2 0 0 0 0 2 24 1 0 0 0 0 2 32 1 0 0 0 0 3 33 2 0 0 0 0 4 8 1 0 0 0 0 4 18 1 0 0 0 0 4 50 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 5 51 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 6 29 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 7 33 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 9 12 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 9 35 1 0 0 0 0 10 13 1 0 0 0 0 10 15 1 0 0 0 0 10 17 1 0 0 0 0 10 36 1 0 0 0 0 11 14 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 20 52 1 0 0 0 0 21 23 2 0 0 0 0 21 53 1 0 0 0 0 22 24 2 0 0 0 0 22 54 1 0 0 0 0 23 24 1 0 0 0 0 23 55 1 0 0 0 0 25 27 1 0 0 0 0 25 56 1 0 0 0 0 25 57 1 0 0 0 0 26 28 1 0 0 0 0 26 58 1 0 0 0 0 26 59 1 0 0 0 0 27 60 1 0 0 0 0 27 61 1 0 0 0 0 28 62 1 0 0 0 0 28 63 1 0 0 0 0 29 30 1 0 0 0 0 29 64 1 0 0 0 0 29 65 1 0 0 0 0 30 31 1 0 0 0 0 30 66 1 0 0 0 0 30 67 1 0 0 0 0 31 32 1 0 0 0 0 31 68 1 0 0 0 0 31 69 1 0 0 0 0 32 70 1 0 0 0 0 32 71 1 0 0 0 0 33 34 1 0 0 0 0 34 72 1 0 0 0 0 34 73 1 0 0 0 0 34 74 1 0 0 0 0 M END > 49851483 > 1.2 > 2 54 5 57 105 145 142 65 64 30 61 15 147 16 92 43 29 45 68 32 86 70 78 50 109 11 118 131 101 91 93 33 128 83 75 96 80 127 35 44 115 72 20 94 124 130 133 39 21 82 56 51 31 24 106 47 125 114 108 36 102 27 117 143 62 59 73 28 10 113 55 48 34 84 42 25 53 87 3 120 18 146 6 129 98 111 23 52 139 37 144 69 90 134 67 103 77 4 141 49 95 74 22 126 116 38 121 71 1 123 100 140 13 119 132 40 26 97 41 19 58 110 76 99 88 12 85 17 89 104 135 66 107 136 112 63 60 9 122 7 8 14 46 79 137 81 138 > 29 1 -0.57 18 0.69 19 0.12 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.08 25 0.27 26 0.27 27 0.3 28 0.3 29 0.27 3 -0.57 32 0.28 33 0.57 34 0.06 4 -0.73 5 -0.55 50 0.37 51 0.37 52 0.15 53 0.15 54 0.15 55 0.15 6 -0.81 7 -0.66 8 0.3 > 13.4 > 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 1 6 cation 6 19 20 21 22 23 24 rings 6 6 7 25 26 27 28 rings 6 8 10 11 13 14 17 rings 6 8 9 10 12 13 15 rings 6 8 9 11 12 14 16 rings 6 9 10 11 15 16 17 rings > 34 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 02F8AC5B00000002 > 87.9266 > 73.483 > 10054150 59 10228716512202472860 106641 1 15213018250240859322 11061554 47 18186799163039044060 11315181 36 18335978689847031265 11408170 108 9439134169294601920 11409948 35 18201723896132490310 11966995 178 18040436586840083350 12013929 94 18341613767990952287 12089408 11 18410285900394788579 12498461 61 8358252635926377777 12522641 33 18131632266484774702 12559415 86 17846228709047298228 12664476 115 17313100865483206860 13553643 46 16805319973179819245 13740195 50 15213020457674578188 14150022 121 16950835908988788461 14251764 46 16056881334210014494 14344974 52 18343018934806809802 14428016 248 18335139790999802533 15061470 23 18113334202448579556 15065858 18 9511462204358668610 15219723 13 14273723038382593080 15247644 1 10519987076073276820 15326923 82 11167938075099874322 155225 1 18187081759191485852 15706992 2 18333736814072881939 15773216 30 17560527184076261182 15890870 6 15554449600794171828 16992610 120 18131631192373327990 1754911 235 17846495941479691920 19315958 150 16950561056857111074 19841028 212 9006795193114648488 20105231 36 13829841453478744901 20501277 279 17385439921043042668 21026386 80 18342745082938776375 21362267 2 18341035416031859968 21362267 313 16516233030061554184 21792961 116 15267344033316904715 21895431 317 10591773069543642084 232437 2 10879993562705832802 23576562 1 16772646980311998521 24771293 8 17603584115148346503 3092352 35 18272647956988293455 3991529 128 17676211273341618364 42767 2 16630808798885593724 4339292 15 12391515282748284490 44389302 135 11602812493900632448 5028188 123 18343017826383936295 5719381 82 11815896760651647832 59521270 166 13901914388939432665 59521660 218 17774729653515155310 59682541 35 15574714694398210835 6081469 158 16272209683093973352 6126387 218 12540691505972684119 6673363 416 18273496758732927401 9663363 56 14056716847391506031 9937071 3 9439406848156996440 > 662.17 54.59 1.53 1.4 97.97 0.54 -0.04 25.57 -8.98 -0.58 0.18 -1.09 -0.06 0.58 > 1401.428 > 363.2 > 2 5 10 $$$$