56840689 -OEChem-04242420083D 53 56 0 0 0 0 0 0 0999 V2000 -1.0450 -1.3777 -2.0301 F 0 0 0 0 0 0 0 0 0 0 0 0 6.8339 1.3635 -0.3338 F 0 0 0 0 0 0 0 0 0 0 0 0 6.5342 -0.7864 -0.4610 F 0 0 0 0 0 0 0 0 0 0 0 0 5.9270 0.4895 -2.1063 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4503 -2.0433 -0.8804 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4229 0.8088 0.8067 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5697 2.1644 -0.5760 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0096 -0.8253 0.5104 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8160 1.1036 1.6322 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2110 2.1081 0.1571 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8167 0.6775 1.2483 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1762 2.2940 -1.0187 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7821 0.8648 0.0728 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5039 0.6338 1.9297 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4896 2.3410 -1.6979 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1501 0.2859 1.3451 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9359 2.2798 -1.2369 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2125 -1.0886 -0.1440 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3095 -0.1442 0.1542 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0703 0.8981 1.0497 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0732 -1.7714 0.3123 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5707 -0.3083 -0.4311 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1124 1.7812 1.3555 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5999 0.5786 -0.1182 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5613 -2.0173 -0.9708 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6184 -2.4429 1.4065 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3717 1.6223 0.7753 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5947 -2.9350 -1.1599 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6519 -3.3605 1.2175 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9440 0.4127 -0.7426 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1401 -3.6066 -0.0657 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1905 2.1810 -0.2365 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3439 2.9316 0.8720 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0455 1.4083 2.0361 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9835 -0.3200 1.6721 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9445 1.5620 -1.8045 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0130 3.2920 -1.4435 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7903 0.7889 0.4929 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6577 0.0412 -0.6434 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4364 1.5387 2.5473 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8170 -0.1674 2.6037 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3222 3.3279 -2.1467 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3216 1.5944 -2.4843 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2580 1.2604 -1.0032 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1109 2.9175 -0.3636 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5905 2.6386 -2.0391 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7610 -1.1210 -1.1276 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9468 2.6036 2.0475 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2277 -2.2947 2.4097 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1590 2.3255 1.0324 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9746 -3.1260 -2.1591 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0709 -3.8894 2.0685 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9437 -4.3221 -0.2131 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 30 1 0 0 0 0 3 30 1 0 0 0 0 4 30 1 0 0 0 0 5 18 2 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 14 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 7 15 1 0 0 0 0 8 16 1 0 0 0 0 8 18 1 0 0 0 0 8 21 1 0 0 0 0 9 16 2 0 0 0 0 9 20 1 0 0 0 0 10 12 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 13 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 16 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 17 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 22 1 0 0 0 0 20 23 1 0 0 0 0 21 25 1 0 0 0 0 21 26 2 0 0 0 0 22 24 2 0 0 0 0 22 47 1 0 0 0 0 23 27 2 0 0 0 0 23 48 1 0 0 0 0 24 27 1 0 0 0 0 24 30 1 0 0 0 0 25 28 2 0 0 0 0 26 29 1 0 0 0 0 26 49 1 0 0 0 0 27 50 1 0 0 0 0 28 31 1 0 0 0 0 28 51 1 0 0 0 0 29 31 2 0 0 0 0 29 52 1 0 0 0 0 31 53 1 0 0 0 0 M END > 56840689 > 0.8 > 1 22 31 27 41 38 39 16 28 33 19 21 34 18 32 29 4 26 40 13 2 35 17 23 36 8 5 25 3 14 15 6 10 20 24 12 7 11 9 37 30 > 37 1 -0.19 10 0.27 11 0.27 12 0.27 13 0.27 14 0.33 15 0.27 16 0.45 18 0.54 19 0.09 2 -0.34 20 0.18 21 0.12 22 -0.15 23 -0.15 24 -0.14 25 0.19 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.34 30 1.16 31 -0.15 4 -0.34 47 0.15 48 0.15 49 0.15 5 -0.57 50 0.15 51 0.15 52 0.15 53 0.15 6 -0.81 7 -0.81 8 -0.24 9 -0.63 > 6.2 > 7 1 5 acceptor 1 6 cation 1 7 cation 6 19 20 22 23 24 27 rings 6 21 25 26 28 29 31 rings 6 6 7 10 11 12 13 rings 6 8 9 16 18 19 20 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 5 > 036351F100000001 > 91.5989 > 35.554 > 105312 117 18408605838100448133 10674148 151 16415190145168613625 107951 10 18334576841336947611 11578080 2 18187370891610147702 11991303 11 18333447638821540511 12422481 6 18054247672096591083 13150687 139 18336544898478260119 13257819 37 18408316667117180501 13540713 4 17986381403013507656 13583140 156 18114756987632327144 13911987 19 18338230467411115097 14713325 29 18339082691447968651 15131766 46 16299250041201674740 15219462 58 17750786847226808891 17357779 13 17913192450444910467 17492 54 18130780110850061085 17899979 129 17830445082424457029 17980427 23 16588314860948112645 17980427 26 16662032639907588995 20642791 268 14851897919536282301 20775438 99 15551022473783503109 21033648 144 18201719578740726872 21033648 29 18335695022934540233 21279426 13 18272098188811359702 21344244 181 17131824374673838655 21521239 73 17275096206918700716 21756936 100 17240483623883936200 22182313 1 17631197271432191982 22393880 68 18342737455566754626 23227448 37 18337109068023129381 23559900 14 17917990620541505872 23576562 1 18262804089408953436 238 59 18053090732555661843 350125 39 18057899124204948834 4015057 19 17275098474508517865 4058900 60 18194120712336922649 4258327 124 17968109654190058405 44062 13 18341617048801738194 44802255 64 18260557709627236750 5104073 3 17917720149592618290 513202 73 18266186208540045811 59755656 520 18187075135845779711 6086070 43 18131343129549372266 6669772 16 18339362942485730463 7237137 82 18198918078957731956 > 583.08 13.81 3.7 1.71 12.1 2.71 0.05 -10.47 6.67 -6.15 0.46 -0.38 -0.12 1.83 > 1268.651 > 318.2 > 2 5 10 $$$$