53383331 -OEChem-04252423483D 63 68 0 1 0 0 0 0 0999 V2000 -1.4380 0.4608 -2.0295 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5883 -0.5660 -1.2671 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9413 0.0502 -1.8194 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1194 -0.2876 -0.6125 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2344 0.6765 0.1685 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3054 2.5936 0.1284 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2285 -0.1130 -1.5239 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3117 -1.1695 -1.2819 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8034 1.3042 -1.4272 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0789 -0.9333 0.0191 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5713 1.5363 -0.1259 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6507 0.4795 0.0871 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8382 -0.3114 0.1861 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8066 0.0164 -0.9442 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3070 -1.7218 0.0788 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6252 -2.2380 0.9935 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0695 1.9073 0.8609 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3903 0.4177 -0.5638 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7790 -2.5048 -0.9750 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0852 -3.5673 0.8370 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1082 2.8433 0.8059 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4761 1.4711 -0.4936 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1111 -1.4643 2.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0955 2.2188 1.5804 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3268 -3.8119 -1.1289 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5993 -4.3411 -0.2296 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0174 -4.0836 1.7517 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9694 4.0736 1.4643 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0372 -1.9935 2.9594 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7759 1.2273 -1.1604 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2227 3.4465 2.2326 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4894 -3.3006 2.8055 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1905 4.3753 2.1738 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9124 1.9967 -1.2533 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8352 1.2442 -2.0183 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1969 0.0684 -2.3385 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8367 -0.2523 -2.5392 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8679 -2.1723 -1.2650 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0220 -1.1499 -2.1183 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4846 1.4700 -2.2716 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0046 2.0505 -1.5142 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4229 -1.1058 0.8803 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8949 -1.6610 0.0973 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0305 2.5313 -0.1441 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8749 1.5246 0.7214 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4285 0.5945 -0.6780 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1336 0.6357 1.0583 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3233 -0.6089 0.3289 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3691 -0.2891 1.1436 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4941 -2.1679 -1.7163 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7650 -0.4605 2.2745 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9464 1.5501 1.6473 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6932 -4.4217 -1.9497 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9392 -5.3652 -0.3694 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3844 -5.1029 1.6511 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7732 4.8056 1.4282 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3965 -1.3890 3.7872 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1312 3.6778 2.7811 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2082 -3.7128 3.5076 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2871 5.3315 2.6792 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0639 2.9779 -0.8261 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8397 1.5237 -2.3011 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4836 -0.8095 -2.8986 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 2 18 2 0 0 0 0 3 30 1 0 0 0 0 3 36 1 0 0 0 0 4 7 1 0 0 0 0 4 14 1 0 0 0 0 4 48 1 0 0 0 0 5 13 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 6 21 1 0 0 0 0 6 22 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 37 1 0 0 0 0 8 10 1 0 0 0 0 8 38 1 0 0 0 0 8 39 1 0 0 0 0 9 11 1 0 0 0 0 9 40 1 0 0 0 0 9 41 1 0 0 0 0 10 12 1 0 0 0 0 10 42 1 0 0 0 0 10 43 1 0 0 0 0 11 12 1 0 0 0 0 11 44 1 0 0 0 0 11 45 1 0 0 0 0 12 46 1 0 0 0 0 12 47 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 49 1 0 0 0 0 15 16 1 0 0 0 0 15 19 2 0 0 0 0 16 20 1 0 0 0 0 16 23 2 0 0 0 0 17 21 1 0 0 0 0 17 24 2 0 0 0 0 18 22 1 0 0 0 0 19 25 1 0 0 0 0 19 50 1 0 0 0 0 20 26 1 0 0 0 0 20 27 2 0 0 0 0 21 28 2 0 0 0 0 22 30 1 0 0 0 0 23 29 1 0 0 0 0 23 51 1 0 0 0 0 24 31 1 0 0 0 0 24 52 1 0 0 0 0 25 26 2 0 0 0 0 25 53 1 0 0 0 0 26 54 1 0 0 0 0 27 32 1 0 0 0 0 27 55 1 0 0 0 0 28 33 1 0 0 0 0 28 56 1 0 0 0 0 29 32 2 0 0 0 0 29 57 1 0 0 0 0 30 34 2 0 0 0 0 31 33 2 0 0 0 0 31 58 1 0 0 0 0 32 59 1 0 0 0 0 33 60 1 0 0 0 0 34 35 1 0 0 0 0 34 61 1 0 0 0 0 35 36 2 0 0 0 0 35 62 1 0 0 0 0 36 63 1 0 0 0 0 M END > 53383331 > 1 > 1 53 45 10 48 54 16 43 22 18 41 60 14 34 58 33 56 32 42 26 52 30 25 62 15 39 27 44 50 57 13 12 38 51 2 36 23 61 40 3 20 55 47 6 59 7 5 28 46 11 31 4 37 19 35 17 21 8 49 9 29 24 > 44 1 -0.57 13 0.5 14 0.57 15 -0.14 17 0.12 18 0.63 19 -0.15 2 -0.57 21 0.18 22 0.53 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.28 30 0.05 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.01 4 -0.73 48 0.37 5 -0.48 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.63 60 0.15 61 0.15 62 0.15 63 0.15 7 0.3 > 7.2 > 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 6 acceptor 5 3 30 34 35 36 rings 6 15 16 19 20 25 26 rings 6 16 20 23 27 29 32 rings 6 17 21 24 28 31 33 rings 6 5 6 17 18 21 22 rings 6 7 8 9 10 11 12 rings > 36 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 032E90A300000001 > 102.1784 > 55.901 > 10165383 225 18260269685294788021 10305334 12 17549778560191998896 10675989 125 18409732872253670964 10721379 63 17678454165076698534 1100329 8 18051946372320329370 11421498 54 18340775840654690601 11578080 2 17759533552716368628 11582403 64 15750297106724328462 11763715 3 17627192759551986526 12058002 1 17907341824129301180 12156800 1 17487611919095782376 12160290 23 17103655092765525831 12293681 160 18339933696462897760 12597179 24 16950572098637416195 12788726 201 18129951078529096332 133893 2 17606694513109822654 13636023 51 17749380418085489919 14028597 1 18410852119155568752 140371 6 17763733296576726575 14400156 260 18200039434763471529 14955137 171 18267844147494137771 15351339 4 18411981347160658658 15775530 1 17476357678524344712 16090146 7 18044688431994564708 18681886 176 17632576097825949173 19309040 13 14347513582461583478 19311894 1 17988370376878016959 19319366 153 18187638133260313970 20465049 17 18341615975059920751 23536364 44 18201163152668717493 3178227 256 18337967791315835705 3411729 13 18040716931201379759 376196 1 17195705102188951049 394222 165 17968090889688529050 404807 78 17533507987440920651 4258327 124 17461465769169699892 44802255 64 17024335083272342622 474144 1 18264478512388939347 513532 50 17702930552220157650 5265222 85 17898306145252037348 563151 40 17896044406631340390 57527295 17 18194960984070602950 6086070 43 18128792237114676749 > 708.31 10.54 5.84 2.65 12.14 1.5 1.04 -3.41 -7.95 -3.34 4.35 -2.56 0.12 -3 > 1581.469 > 371.2 > 2 5 10 $$$$