20923747 -OEChem-04252420553D 45 47 0 0 0 0 0 0 0999 V2000 -7.1135 -2.9093 -1.3101 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9.3886 0.1421 -2.2787 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.2457 2.4812 0.0887 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7818 0.2790 -0.4787 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6240 -1.8568 0.1509 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8411 0.0818 1.4710 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4819 0.3075 0.2983 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5215 -0.1117 1.0569 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3011 1.3009 1.5206 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9663 1.1707 1.1441 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2911 -2.1657 0.9492 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2434 -0.0932 1.8382 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0351 -0.8641 1.0706 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1882 -0.1492 0.8649 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1852 0.0514 0.6571 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8186 0.1315 -0.1397 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4547 -0.6507 0.4292 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6641 1.2240 -0.2316 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6713 -0.0512 0.2690 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2469 -1.1441 -0.4670 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9769 1.0355 -0.6636 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5597 -1.3325 -0.8990 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5670 0.1994 -1.0992 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9253 -0.2419 0.8493 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4247 -0.2426 -0.9973 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7165 0.2593 -1.8870 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0748 -0.1820 0.0615 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9704 0.0686 -1.3066 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6790 3.2619 -0.9611 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3622 -1.0776 2.3008 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4820 0.6682 2.5900 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2385 1.2669 0.5372 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6824 -0.2981 2.0446 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6387 -2.0331 -0.4074 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2223 -2.5246 1.1331 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3873 -2.8588 0.6488 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6566 1.8797 -0.7421 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6335 0.3575 -1.6206 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0215 -0.4381 1.9142 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4505 -0.3743 -1.3322 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6213 0.4554 -2.9521 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0453 -0.3326 0.5273 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8078 2.7604 -1.3942 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3575 4.2188 -0.5410 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4250 3.4546 -1.7386 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 28 1 0 0 0 0 3 18 1 0 0 0 0 3 29 1 0 0 0 0 4 15 2 0 0 0 0 5 17 2 0 0 0 0 6 9 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 7 32 1 0 0 0 0 8 15 1 0 0 0 0 8 19 1 0 0 0 0 8 33 1 0 0 0 0 9 10 2 0 0 0 0 10 14 1 0 0 0 0 11 13 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 15 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 14 2 0 0 0 0 14 17 1 0 0 0 0 16 18 2 0 0 0 0 16 20 1 0 0 0 0 18 21 1 0 0 0 0 19 23 2 0 0 0 0 19 24 1 0 0 0 0 20 22 2 0 0 0 0 20 34 1 0 0 0 0 21 25 2 0 0 0 0 21 37 1 0 0 0 0 22 25 1 0 0 0 0 23 26 1 0 0 0 0 23 38 1 0 0 0 0 24 27 2 0 0 0 0 24 39 1 0 0 0 0 25 40 1 0 0 0 0 26 28 2 0 0 0 0 26 41 1 0 0 0 0 27 28 1 0 0 0 0 27 42 1 0 0 0 0 29 43 1 0 0 0 0 29 44 1 0 0 0 0 29 45 1 0 0 0 0 M END > 20923747 > 1 > 2 30 74 111 70 85 106 107 93 120 11 127 1 19 81 57 91 21 80 95 126 129 49 63 97 89 87 90 58 65 56 125 37 66 27 26 24 128 32 115 12 20 42 102 123 84 23 94 71 67 25 55 110 29 121 16 31 73 105 98 101 88 15 99 3 92 41 59 68 13 118 103 117 17 43 28 14 9 114 18 34 10 7 108 60 77 100 83 48 75 116 109 61 22 44 96 122 119 4 46 76 64 78 72 45 33 50 6 104 38 40 124 54 5 53 39 69 112 130 86 79 62 47 51 35 52 113 82 36 8 > 40 1 -0.18 10 -0.23 11 -0.88 12 0.32 13 -0.07 14 0.14 15 0.57 16 0.12 17 0.72 18 0.08 19 0.12 2 -0.18 20 -0.15 21 -0.15 22 0.18 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.18 29 0.28 3 -0.36 32 0.37 33 0.37 34 0.15 35 0.4 36 0.4 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 5 -0.57 6 0.31 7 -0.55 8 -0.55 9 -0.42 > 8 > 10 1 11 cation 1 11 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 donor 1 8 donor 5 6 9 10 13 14 rings 6 16 18 20 21 22 25 rings 6 19 23 24 26 27 28 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 14 > 013F456300000002 > 82.736 > 50.747 > 10 15 12757149086845515584 10391435 84 16271633577735196382 10670039 82 18334288760985105797 11135926 11 15841555158700892919 11315181 36 16950282910848669651 11973863 73 13901922080492916143 12082328 90 18341609309017476503 13383668 90 18273215309551836031 13540713 5 18052538768342873914 13668630 136 17418374709437015310 13673619 4 15698001825604468736 13685833 64 16056881342662851122 13885169 127 15841560638989498147 14294032 229 18265334997588265185 14856354 85 18335420205937528751 150020 25 17846778503573894724 15064981 194 16807037504952750542 15183329 4 18187083953466301260 15198563 99 17917153793013726192 15276724 80 16950558866328389764 15419008 91 17559935706622602712 15461852 350 18412266155127216135 15510800 12 16199886041359197926 15690457 1 13830128386641593492 15706992 2 15647346216526422380 1577012 14 18040431062261810377 1818759 1 14907909288634894852 18335252 114 16950277425853809230 18603816 31 14261340384862518253 195137 175 17749114387573902572 20105231 36 18201439225272901535 2026 5 16702021985041845735 21150785 3 18113614595225387251 22224240 67 12612753523025171496 22288116 15 18187365476057248699 23081809 10 18040987415240333067 23522609 53 18042407928466417553 23559900 14 16199853081337245099 23576562 1 18042974370391098692 2838139 119 17240485797047788660 3711267 37 15719404923609766534 4098825 35 18261952930196375918 4107672 100 18412543198093153781 4169191 19 16805323275328712532 445580 37 18408323259396464865 44880568 143 18059862740314511600 5104073 3 10665766907361939732 5219985 9 12823294606808664906 5364581 5 11386953094149044983 58902169 19 17822009843858548590 5911458 16 17603590699048439804 5969126 39 15769776814672919808 6201320 82 17242167951508096685 636775 8 17846223292592579910 9689198 14 13623531268753567908 999808 66 16415480471676970783 > 553.05 29.12 2.08 1.72 30.47 0.49 -0.27 -1.46 -19.28 -6.69 -0.58 2.88 -0.04 -1.07 > 1172.737 > 309.9 > 2 5 10 $$$$