16191988 -OEChem-03282409113D 59 64 0 1 0 0 0 0 0999 V2000 -1.0818 1.6577 -3.0522 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2687 3.4452 -0.1111 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4034 0.6408 -1.5314 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6106 -0.1504 1.4069 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0921 2.4095 0.8422 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1103 -2.1078 -1.1370 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6179 0.0759 -0.1578 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0699 0.1884 0.1971 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0839 0.6580 -0.6107 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8158 1.1410 -1.9899 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5048 0.5377 -2.5153 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2952 0.5875 0.1304 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9704 0.0741 1.3904 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0735 -1.3386 -0.0258 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7977 1.2124 -1.9476 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7927 0.2718 0.1240 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6846 -0.9387 0.1818 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9541 1.3372 0.9301 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5582 -0.9802 1.4392 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0580 1.4387 1.9458 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1550 0.3901 1.7427 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8613 1.3022 -0.9438 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7109 0.2691 -0.8416 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6392 0.9136 -0.1417 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9282 -0.1329 2.3897 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0313 2.4840 -0.0453 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4229 -1.7641 1.1958 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6065 0.7107 0.8490 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2545 0.1947 2.0943 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3745 -3.3637 -1.0142 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9128 -3.0626 1.2827 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8916 -3.8842 0.1612 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3360 -4.2171 -2.2379 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0709 0.7174 0.5432 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6388 0.8817 -2.6643 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7324 2.2344 -1.9683 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2285 1.0245 -3.4565 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6409 -0.5285 -2.7326 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0964 -0.5163 2.1964 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0856 -1.8572 0.1474 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3293 -0.9414 -0.7063 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3573 -1.7186 1.3080 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9552 -1.3119 2.2943 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6232 1.3197 2.9463 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5171 2.4341 1.9108 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7840 0.3370 2.6384 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8063 0.6950 0.9135 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6195 -0.5990 -1.4885 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9292 1.3170 -1.1077 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2483 3.1923 1.4709 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6553 -0.5321 3.3608 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4389 -1.1157 2.0652 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6443 0.9593 0.6431 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0220 0.0454 2.8494 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3118 -3.4326 2.2222 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2716 -4.8986 0.2164 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3480 -4.5258 -2.5186 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0973 -3.6723 -3.0833 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2747 -5.1082 -2.0617 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 2 26 2 0 0 0 0 3 7 1 0 0 0 0 3 11 1 0 0 0 0 3 15 1 0 0 0 0 4 8 1 0 0 0 0 4 13 1 0 0 0 0 4 39 1 0 0 0 0 5 18 1 0 0 0 0 5 26 1 0 0 0 0 5 50 1 0 0 0 0 6 14 1 0 0 0 0 6 30 2 0 0 0 0 7 8 1 0 0 0 0 7 14 1 0 0 0 0 7 34 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 13 1 0 0 0 0 12 24 2 0 0 0 0 13 25 2 0 0 0 0 14 27 2 0 0 0 0 15 22 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 16 23 1 0 0 0 0 17 19 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 21 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 23 2 0 0 0 0 22 26 1 0 0 0 0 23 48 1 0 0 0 0 24 28 1 0 0 0 0 24 49 1 0 0 0 0 25 29 1 0 0 0 0 25 51 1 0 0 0 0 27 31 1 0 0 0 0 27 52 1 0 0 0 0 28 29 2 0 0 0 0 28 53 1 0 0 0 0 29 54 1 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 31 32 2 0 0 0 0 31 55 1 0 0 0 0 32 56 1 0 0 0 0 33 57 1 0 0 0 0 33 58 1 0 0 0 0 33 59 1 0 0 0 0 M END > 16191988 > 0.8 > 1 69 24 61 40 36 25 66 43 68 54 60 42 73 74 53 26 38 75 50 57 48 63 13 65 55 62 32 56 70 58 35 27 64 59 18 29 33 52 31 71 34 20 7 17 76 22 45 72 30 39 37 15 14 67 19 2 49 10 21 28 44 12 51 46 8 47 5 9 41 16 11 3 4 6 23 > 40 1 -0.57 10 0.18 11 0.3 13 -0.15 14 0.17 15 0.62 16 -0.14 17 0.14 18 -0.03 2 -0.57 20 0.14 22 0.03 23 -0.15 24 -0.15 25 -0.15 26 0.62 27 -0.15 28 -0.15 29 -0.15 3 -0.66 30 0.17 31 -0.15 32 -0.15 33 0.14 39 0.27 4 0.03 48 0.15 49 0.15 5 -0.54 50 0.37 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 6 -0.62 7 0.62 8 -0.33 9 -0.18 > 4.6 > 12 1 1 acceptor 1 2 acceptor 1 4 cation 1 4 donor 1 5 donor 1 6 acceptor 5 4 8 9 12 13 rings 6 12 13 24 25 28 29 rings 6 16 17 18 19 20 21 rings 6 3 7 8 9 10 11 rings 6 5 16 18 22 23 26 rings 6 6 14 27 30 31 32 rings > 33 > 0 > 1 > 0 > 0 > 0 > 1 > 3 > 00F711F400000001 > 74.245 > 61.098 > 10074138 170 18268138941122358890 10692045 39 18059290943002545930 11115154 58 17335029735699596951 11578080 2 17912924173960827448 12422481 6 18261393295578093731 12597179 24 17775569745139361350 12633257 1 18412262878125399248 12788726 201 17831878106103427071 12930653 34 18267585693842683685 12977781 61 17026266697347603359 131258 38 16665716308408021923 13642711 20 17203887453132334987 14020679 6 17846491577935442056 14068700 675 17984407806134399623 14178342 30 18117567223537076213 14400156 162 18199198286993073698 14863182 85 18193023494253071503 15219462 58 17909836431656334365 15274700 147 14823398891814735936 16728300 4 17531792559462757178 20771845 140 18197805322141750699 21033648 29 17917159380659747362 21756936 100 17988347222677578160 22956985 138 17826237285178158627 23559900 14 17904500506237559893 244849 19 17201946853684901198 25147074 1 17823985739315091558 255183 313 18343014527637854666 392239 28 18411705404534894657 439807 62 16807312421952368323 469060 322 18341601634243572077 5080951 261 17983262045934679046 563151 248 18334289877740147138 59755656 520 18059851766577403226 6287921 2 18193854643270694183 6442390 28 18201168684380164487 6691757 9 18199160998334981418 > 647.46 12.55 3.65 2.48 6.88 4.18 0.79 -5.52 -10.69 -3.1 1.29 0.78 -0.1 -0.53 > 1446.235 > 339 > 2 5 10 $$$$