56589089 -OEChem-04252412173D 72 77 0 1 0 0 0 0 0999 V2000 -0.7139 -2.1288 2.5502 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5475 -3.6423 -0.0577 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5709 0.3022 -0.4625 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2752 -1.4414 -1.9105 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6630 -1.4843 0.7778 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5785 -0.8570 -0.4169 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4788 -0.5919 -2.3901 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8904 -1.6128 -0.6850 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6427 -1.8793 -0.8385 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3826 -1.2182 -1.4385 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3098 -2.8535 0.3149 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0989 -0.8448 -1.1015 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4414 -2.1339 1.3511 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4404 -0.5240 1.5880 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0502 -0.3078 -0.2624 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9241 -0.4448 1.2088 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5586 -3.4669 0.9486 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0418 0.3143 -1.0671 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6579 0.1232 -2.3986 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2556 -4.8045 1.5998 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2326 1.0194 -0.8002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1326 0.0297 0.6547 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8466 -0.7256 -1.0069 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4089 0.6065 -3.4761 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9919 1.5088 -1.8691 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5844 1.3045 -3.1856 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6597 1.2474 0.5594 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4954 0.3270 1.1918 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2368 2.3886 1.2410 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8798 0.5096 -1.0061 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9081 0.5476 2.5057 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6495 2.6094 2.5550 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5262 1.6650 -0.2998 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4852 1.6888 3.1873 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2873 1.4437 0.8480 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3658 2.9605 -0.7912 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8882 2.5179 1.5043 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9666 4.0347 -0.1349 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7279 3.8134 1.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1008 -2.6747 -0.8710 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1034 -2.4527 -1.6525 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4798 -0.1269 -1.5056 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2836 -1.5496 -2.4818 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7079 -3.6719 -0.1038 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9719 0.4570 1.4423 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3390 -0.7691 2.6508 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4365 -1.3607 1.5265 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3667 0.3931 1.7484 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9946 -2.8004 1.7004 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9746 -0.8819 -3.2167 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8886 -5.5300 0.8651 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1700 -5.2331 2.0247 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5150 -4.7131 2.3993 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1025 0.3523 0.5286 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7201 0.9532 0.6571 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3123 -0.4390 1.6231 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0940 0.4469 -4.5019 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2188 -4.3041 -0.6901 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9130 2.0584 -1.6855 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1894 1.6931 -4.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8335 -0.5683 0.6752 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5844 3.1158 0.7631 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4823 -0.3980 -0.8763 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8055 0.7169 -2.0809 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5584 -0.1692 2.9984 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3197 3.4975 3.0859 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8062 1.8604 4.2105 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4177 0.4392 1.2417 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7734 3.1459 -1.6832 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4804 2.3457 2.3983 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8413 5.0436 -0.5172 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1955 4.6499 1.5240 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 17 1 0 0 0 0 2 58 1 0 0 0 0 3 23 1 0 0 0 0 3 30 1 0 0 0 0 4 23 2 0 0 0 0 5 8 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 6 9 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 12 1 0 0 0 0 7 19 1 0 0 0 0 7 50 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 8 40 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 41 1 0 0 0 0 10 42 1 0 0 0 0 10 43 1 0 0 0 0 11 13 1 0 0 0 0 11 17 1 0 0 0 0 11 44 1 0 0 0 0 12 15 2 0 0 0 0 14 16 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 16 1 0 0 0 0 15 18 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 20 1 0 0 0 0 17 49 1 0 0 0 0 18 19 1 0 0 0 0 18 21 2 0 0 0 0 19 24 2 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 21 25 1 0 0 0 0 21 27 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 24 26 1 0 0 0 0 24 57 1 0 0 0 0 25 26 2 0 0 0 0 25 59 1 0 0 0 0 26 60 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 28 31 1 0 0 0 0 28 61 1 0 0 0 0 29 32 2 0 0 0 0 29 62 1 0 0 0 0 30 33 1 0 0 0 0 30 63 1 0 0 0 0 30 64 1 0 0 0 0 31 34 2 0 0 0 0 31 65 1 0 0 0 0 32 34 1 0 0 0 0 32 66 1 0 0 0 0 33 35 2 0 0 0 0 33 36 1 0 0 0 0 34 67 1 0 0 0 0 35 37 1 0 0 0 0 35 68 1 0 0 0 0 36 38 2 0 0 0 0 36 69 1 0 0 0 0 37 39 2 0 0 0 0 37 70 1 0 0 0 0 38 39 1 0 0 0 0 38 71 1 0 0 0 0 39 72 1 0 0 0 0 M END > 56589089 > 1 > 1 35 47 29 41 58 63 53 48 21 34 52 12 64 20 7 39 61 44 43 55 8 32 4 59 36 49 62 60 27 54 15 2 10 5 56 16 42 13 24 33 17 50 31 45 40 18 23 25 14 9 37 6 57 22 28 11 19 51 38 26 30 3 46 > 49 1 -0.57 11 0.06 12 -0.33 13 0.57 14 0.3 15 -0.18 16 0.18 17 0.28 19 -0.15 2 -0.68 22 0.3 23 0.78 24 -0.15 25 -0.15 26 -0.15 28 -0.15 29 -0.15 3 -0.43 30 0.42 31 -0.15 32 -0.15 33 -0.14 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 -0.15 4 -0.57 5 -0.66 50 0.27 57 0.15 58 0.4 59 0.15 6 -0.66 60 0.15 61 0.15 62 0.15 65 0.15 66 0.15 67 0.15 68 0.15 69 0.15 7 0.03 70 0.15 71 0.15 72 0.15 8 0.48 9 0.3 > 8 > 12 1 1 acceptor 1 2 acceptor 1 2 donor 1 4 acceptor 1 7 cation 1 7 donor 5 7 12 15 18 19 rings 6 18 19 21 24 25 26 rings 6 27 28 29 31 32 34 rings 6 33 35 36 37 38 39 rings 6 5 8 12 14 15 16 rings 6 5 8 9 10 11 13 rings > 39 > 4 > 0 > 0 > 0 > 0 > 1 > 2 > 035F7B2100000001 > 114.927 > 61.104 > 10055352 69 18130516250326172297 10622 236 13110694787150862205 11007060 377 18343023311795151219 11135609 201 18411696553382244035 11475781 23 17989486316491949164 12107183 9 16806144641376179710 12120059 20 10951181481194806100 12539747 72 18342450474173308931 13512321 179 18114185272353346188 13627167 48 17560242406422329409 14190465 44 18408323306413933649 14294032 229 18116170998578410587 14747281 78 17917993845739964059 15082195 135 16200149893874038024 15238133 3 18261109703683302636 15776043 110 16226036774675703532 16126227 98 18261407654413036653 16989378 47 11743545626884360429 16994733 274 18342458111025931897 19304144 158 17130693058554908892 19304671 126 17489307439067026593 19438510 23 18412539895326587243 21033648 29 18335990800626248855 21223535 225 18272641355860767197 21424621 283 18410858733547330105 21781055 127 18334301925370779708 21814621 53 18273221897567807718 22033318 11 17095528387317968476 23522609 53 17313964037887284678 23569914 152 17127349190122993326 249057 25 17532643731918847206 44249763 50 18131626799101559597 44880568 143 17846497079693998413 5104073 3 16951121923692876898 5372103 7 17274528919612982144 6058803 2 16952822928342874142 6376802 90 17631728399603944878 9555976 147 18042393806814343546 9831232 110 11314300646702731688 > 764.18 22.58 4.58 3.1 20.42 1.78 -0.61 -30.03 4.94 9.99 2.51 -7.17 -0.88 0.86 > 1687.703 > 406.1 > 2 5 10 $$$$