69124008 -OEChem-05052420263D 46 48 0 0 0 0 0 0 0999 V2000 -2.9037 -0.0136 -0.4034 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1875 -0.0754 0.4825 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3623 2.0165 0.1511 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3362 -1.4571 0.2847 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6649 -0.2802 0.0789 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5947 0.7354 0.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2287 -0.2140 -0.0659 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8699 0.1483 0.2357 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6252 -0.3239 -1.3188 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6804 -1.2082 0.3818 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4434 -0.0364 1.0733 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3191 2.1746 -0.1553 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7434 -2.7737 0.3871 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7635 -0.2560 -1.4323 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5486 -0.0782 -0.2932 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9451 0.0317 0.9597 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4341 -0.5168 -2.5615 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1503 0.7945 0.2788 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6451 0.1676 0.8022 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1103 0.1814 0.4789 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7464 1.3854 0.1764 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8362 -1.0098 0.4811 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1086 1.3981 -0.1241 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1982 -0.9970 0.1805 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8344 0.2070 -0.1223 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3821 -2.0159 0.5456 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8983 0.0514 2.0574 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8325 2.5424 -1.0498 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2523 2.3831 -0.2814 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6670 2.7545 0.7059 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0482 -2.7780 1.2303 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2254 -2.9998 -0.5476 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5283 -3.5153 0.5579 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2457 -0.3410 -2.4031 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4900 0.1733 1.8865 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7996 -0.5788 -3.4527 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0088 -1.4469 -2.5132 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1162 0.3261 -2.7134 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3827 1.1203 1.2811 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4565 -0.6545 1.5055 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1915 2.3198 0.1692 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3518 -1.9547 0.7127 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0509 0.3898 0.5081 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6039 2.3354 -0.3603 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7634 -1.9244 0.1815 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8949 0.2169 -0.3566 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 19 1 0 0 0 0 2 18 1 0 0 0 0 2 43 1 0 0 0 0 3 18 2 0 0 0 0 4 5 1 0 0 0 0 4 10 1 0 0 0 0 4 13 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 6 12 1 0 0 0 0 7 9 2 0 0 0 0 7 11 1 0 0 0 0 8 10 2 0 0 0 0 8 18 1 0 0 0 0 9 14 1 0 0 0 0 9 17 1 0 0 0 0 10 26 1 0 0 0 0 11 16 2 0 0 0 0 11 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 15 2 0 0 0 0 14 34 1 0 0 0 0 15 16 1 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 19 20 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 21 41 1 0 0 0 0 22 24 2 0 0 0 0 22 42 1 0 0 0 0 23 25 2 0 0 0 0 23 44 1 0 0 0 0 24 25 1 0 0 0 0 24 45 1 0 0 0 0 25 46 1 0 0 0 0 M END > 69124008 > 0.8 > 1 14 33 23 5 32 20 35 11 19 25 21 36 27 7 22 16 13 29 12 24 10 15 34 31 17 30 6 28 37 26 9 4 8 18 3 2 > 35 1 -0.36 10 -0.3 11 -0.15 12 0.18 13 0.26 14 -0.15 15 0.08 16 -0.15 17 0.14 18 0.81 19 0.42 2 -0.65 20 -0.14 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.15 27 0.15 3 -0.57 34 0.15 35 0.15 4 0.05 41 0.15 42 0.15 43 0.5 44 0.15 45 0.15 46 0.15 5 -0.2 6 -0.18 7 0.05 8 -0.09 9 -0.14 > 5 > 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 3 2 3 18 anion 5 4 5 6 8 10 rings 6 20 21 22 23 24 25 rings 6 7 9 11 14 15 16 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 041EBFA800000001 > 68.8163 > 40.654 > 10 15 18130786780322335609 10162869 55 18338788022674005911 10165383 225 18113903789033451204 10354089 29 18342457049957759620 10411042 1 18049440341505264098 10595046 47 18412263909423530433 10670039 82 15769506347581064688 10835480 77 18337387142124291469 11315181 36 18343021091560933233 11524674 6 13840270295388179193 11646440 116 16298107575147067357 11719270 70 17417811704150446127 11724838 91 18202561804340959543 12236239 1 17988921202349446110 12516196 113 17967814942587981253 12596602 18 18412546488001335307 12741549 16 17749097886790223276 13383665 225 17459488653893991004 13533116 47 18261393286956498011 14123256 10 16559032688440795017 14170010 4 18040718073899784268 14251764 18 18113337526568513661 14251764 46 17704071794151043154 14849402 71 17895765126272428421 14933364 13 18409167706080923753 15131766 46 18050846921435031740 15840311 113 18202001067056065160 15849732 13 17917992789025242596 17844677 252 18410018706806543377 18681886 176 11527937951155971399 20157964 124 18411140220849851602 20505436 4 18059848511551577006 21150785 3 14045739335588463169 21641784 216 16988018136539320393 21792934 111 14851879292389876764 22224240 67 17967248724037879826 23035841 295 10807934860613932237 23536379 177 18408323259812832707 23559900 14 18335416907470925113 23569943 247 16807562869246751291 24771293 8 17240768410180127636 4073 2 17967820495506299219 4325135 7 18343582954159608541 4340502 62 18408884040544538378 5104073 3 17387114400444179936 8272917 22 18412546483933233958 > 491.9 20.68 1.7 1.21 21.96 0.17 -0.79 -4.57 3.49 -1.65 0.17 -0.33 0.21 0.06 > 1070.911 > 271.3 > 2 5 10 $$$$