20853744 -OEChem-04242423583D 53 55 0 0 0 0 0 0 0999 V2000 -6.4075 2.1217 -3.4101 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -7.1608 -0.8901 1.5761 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0909 -2.0249 -1.6757 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8899 2.2146 0.3662 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7717 0.7176 -0.4605 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5967 -1.6760 -0.3923 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9245 -0.2029 1.3564 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5536 -0.1811 0.7777 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4764 0.3209 0.4467 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3588 0.9199 1.8280 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9198 0.8987 1.4675 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3613 -2.1478 0.1155 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3248 -0.4571 1.5930 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0270 -0.9718 0.6818 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1391 -0.2534 0.7648 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2190 0.1046 0.5032 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8199 0.2451 0.0782 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6871 0.1701 0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4526 -0.6128 0.2042 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6936 1.2804 0.4104 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2892 -0.8657 -0.6229 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9689 -0.1915 0.4214 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6324 -0.9411 -0.9916 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0367 1.2048 0.0418 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5133 0.8852 -1.1782 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5061 0.0941 -0.6592 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0768 0.1619 -0.3488 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6211 1.2387 -1.9483 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9029 0.8771 -1.5336 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1523 -2.3127 1.4809 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1439 -3.0469 -1.9831 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3442 3.3203 1.0839 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5912 0.0047 2.5510 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4788 -1.5366 1.6873 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7576 -0.6982 1.6303 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2123 1.1591 0.9606 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2768 2.1211 0.9559 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6266 -1.6689 -0.8844 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5499 1.1957 -1.5564 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3205 -2.7116 -0.3828 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3014 -2.5288 0.1395 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5529 0.0352 -0.9465 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0784 -0.1156 -0.0316 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7754 1.1460 -2.1235 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2743 -2.7239 2.4867 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2033 -2.6711 1.0698 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9841 -2.6582 0.8588 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6827 -3.8294 -2.5280 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3571 -2.6818 -2.6522 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7428 -3.5132 -1.0767 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1618 4.0276 1.2575 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9706 3.0171 2.0678 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5859 3.8478 0.4952 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 22 1 0 0 0 0 2 30 1 0 0 0 0 3 23 1 0 0 0 0 3 31 1 0 0 0 0 4 24 1 0 0 0 0 4 32 1 0 0 0 0 5 16 2 0 0 0 0 6 19 2 0 0 0 0 7 10 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 8 16 1 0 0 0 0 8 18 1 0 0 0 0 8 35 1 0 0 0 0 9 17 1 0 0 0 0 9 19 1 0 0 0 0 9 36 1 0 0 0 0 10 11 2 0 0 0 0 11 15 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 13 16 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 15 2 0 0 0 0 15 19 1 0 0 0 0 17 20 2 0 0 0 0 17 21 1 0 0 0 0 18 22 2 0 0 0 0 18 25 1 0 0 0 0 20 24 1 0 0 0 0 20 37 1 0 0 0 0 21 23 2 0 0 0 0 21 38 1 0 0 0 0 22 27 1 0 0 0 0 23 26 1 0 0 0 0 24 26 2 0 0 0 0 25 28 2 0 0 0 0 25 39 1 0 0 0 0 26 42 1 0 0 0 0 27 29 2 0 0 0 0 27 43 1 0 0 0 0 28 29 1 0 0 0 0 29 44 1 0 0 0 0 30 45 1 0 0 0 0 30 46 1 0 0 0 0 30 47 1 0 0 0 0 31 48 1 0 0 0 0 31 49 1 0 0 0 0 31 50 1 0 0 0 0 32 51 1 0 0 0 0 32 52 1 0 0 0 0 32 53 1 0 0 0 0 M END > 20853744 > 1.2 > 1 27 37 50 3 87 83 24 38 56 106 89 62 102 54 114 59 25 48 34 105 71 2 99 14 107 31 68 26 10 43 22 78 73 20 101 36 111 70 35 94 110 6 44 52 91 57 47 85 97 95 86 109 41 39 74 51 88 16 93 81 49 30 82 66 112 60 77 5 21 64 32 72 75 45 108 103 104 7 19 61 113 84 12 115 17 67 90 33 11 23 55 28 79 53 98 40 8 42 18 15 80 69 65 29 58 92 4 63 100 96 9 46 76 13 > 42 1 -0.18 10 -0.42 11 -0.23 12 -0.88 13 0.32 14 -0.07 15 0.14 16 0.57 17 0.12 18 0.12 19 0.72 2 -0.36 20 -0.15 21 -0.15 22 0.08 23 0.08 24 0.08 25 -0.15 26 -0.15 27 -0.15 28 0.18 29 -0.15 3 -0.36 30 0.28 31 0.28 32 0.28 35 0.37 36 0.37 37 0.15 38 0.15 39 0.15 4 -0.36 40 0.4 41 0.4 42 0.15 43 0.15 44 0.15 5 -0.57 6 -0.57 7 0.31 8 -0.55 9 -0.55 > 10 > 12 1 12 cation 1 12 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 8 donor 1 9 donor 5 7 10 11 14 15 rings 6 17 20 21 23 24 26 rings 6 18 22 25 27 28 29 rings > 32 > 0 > 0 > 0 > 0 > 0 > 1 > 14 > 013E33F000000001 > 109.9088 > 60.898 > 10280341 67 17241587478045980693 10299344 5 16200152088517812429 10369192 42 17894623739578023231 10669705 176 17821727191854784111 10835480 77 18271528701943905912 11135926 11 18131635556698657327 12082328 90 18201443554367086873 12133447 93 17458907011662765757 13533116 47 17703794691910209666 150020 25 18335421248901957453 15183329 4 16845569820727472183 15328684 2 15502918762986244869 15419008 91 18260820536104173292 15461852 350 17095814290933293731 1577012 14 16298382444753798345 15849732 13 18335142011434480975 16989713 51 18189054365073787627 16994733 274 16950556637172316797 20157964 124 18201725063988170888 20554085 129 17313379046146187872 21781055 127 15936408898165592272 22224240 67 11097859596657778257 23081809 10 17132125615185179162 23522609 53 16557652814311928048 23576562 1 18266452286570151173 44802255 64 18259981570900530575 44880568 143 18040722454397622877 5219985 9 16343985801611833281 5470011 282 18060134344938612340 5758199 1 14996003229287753385 57634706 306 18339635763598744376 9689198 14 18260544511419258511 > 601.18 30.73 2.46 2.07 1.7 0.41 1.1 8.47 8.98 -1.48 0.73 0.52 0.36 8.28 > 1277.176 > 336.1 > 2 5 10 $$$$