72677853 -OEChem-04252409173D 66 71 0 1 0 0 0 0 0999 V2000 2.3947 -4.7185 1.6397 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.9783 3.9448 -1.7113 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3679 -1.4415 -0.8558 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2311 3.6304 1.2788 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0318 -2.6149 -1.2274 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8656 0.3184 -1.1114 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6065 2.9162 -0.1284 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0458 -5.5471 -0.4039 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4110 -0.5925 -1.2139 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4361 -1.4320 -2.0236 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5347 -1.7237 -0.1541 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9494 -0.4927 -1.9384 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8841 0.7994 -0.7065 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5018 1.7482 -0.9017 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0417 1.8108 -0.6023 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1335 1.2722 -0.2312 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1991 -3.3647 -0.7796 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0398 -0.2731 -0.6324 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9313 2.6168 0.1105 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9314 0.5855 0.2108 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8751 2.5934 -2.1186 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3887 0.1585 0.0292 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4948 0.4825 1.6733 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4175 0.7244 -0.0284 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8123 -4.5723 0.0322 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3204 0.9414 0.9508 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4302 1.2619 2.5941 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9507 3.4340 0.6145 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8847 0.8379 2.4098 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4452 1.5308 0.4762 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2143 2.8667 0.7884 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5578 -6.2086 1.7812 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9013 -6.4845 0.6001 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9311 4.9918 1.5793 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2224 -1.5293 -3.0943 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4858 -1.1364 -1.9358 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2391 -1.5145 0.6615 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4084 -2.0505 0.2972 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3726 -1.4838 -2.1326 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8422 0.0103 -2.9070 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0039 2.1458 -0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9231 -2.7385 -0.2412 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7297 -3.7420 -1.6643 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1766 3.8139 0.0478 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8992 1.6274 -0.1201 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8509 2.2924 -2.5148 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1356 2.5162 -2.9232 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5111 -0.9112 0.2442 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6975 0.3026 -1.0137 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4700 0.8479 1.8045 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4810 -0.5708 1.9843 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6281 -0.3172 -0.2471 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3447 0.5666 0.8446 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3333 1.9955 0.6474 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3335 2.3349 2.3873 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1317 1.1096 3.6374 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7046 4.4621 0.8496 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5330 1.4635 3.0335 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0094 -0.1959 2.7551 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4318 1.0989 0.6260 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2231 4.4635 -2.4964 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5851 -6.7926 2.6900 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2978 -7.3633 0.4178 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8530 5.4508 1.9513 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1891 5.0737 2.3808 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6382 5.5482 0.6823 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 1 32 1 0 0 0 0 2 21 1 0 0 0 0 2 61 1 0 0 0 0 3 18 2 0 0 0 0 4 31 1 0 0 0 0 4 34 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 17 1 0 0 0 0 6 12 1 0 0 0 0 6 14 1 0 0 0 0 6 18 1 0 0 0 0 7 15 1 0 0 0 0 7 19 1 0 0 0 0 7 44 1 0 0 0 0 8 25 2 0 0 0 0 8 33 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 13 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 39 1 0 0 0 0 12 40 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 14 21 1 0 0 0 0 14 41 1 0 0 0 0 16 19 2 0 0 0 0 16 24 1 0 0 0 0 17 25 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 20 1 0 0 0 0 19 28 1 0 0 0 0 20 22 1 0 0 0 0 20 23 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 26 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 23 27 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 24 30 2 0 0 0 0 24 52 1 0 0 0 0 26 29 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 27 29 1 0 0 0 0 27 55 1 0 0 0 0 27 56 1 0 0 0 0 28 31 2 0 0 0 0 28 57 1 0 0 0 0 29 58 1 0 0 0 0 29 59 1 0 0 0 0 30 31 1 0 0 0 0 30 60 1 0 0 0 0 32 33 2 0 0 0 0 32 62 1 0 0 0 0 33 63 1 0 0 0 0 34 64 1 0 0 0 0 34 65 1 0 0 0 0 34 66 1 0 0 0 0 M END > 72677853 > 1 > 1 32 70 24 50 16 2 82 35 7 13 75 59 38 57 84 87 63 89 78 47 68 45 69 81 49 9 42 76 20 26 60 25 39 86 5 36 62 4 41 61 56 44 34 85 53 74 66 88 46 12 31 30 64 54 10 83 3 67 21 51 15 73 90 79 29 19 6 37 40 8 55 28 52 72 48 77 65 91 17 80 71 11 22 14 27 58 18 33 23 43 > 35 1 -0.08 10 0.21 11 0.21 12 0.3 13 -0.16 14 0.48 15 -0.33 17 0.45 18 0.57 19 -0.15 2 -0.68 20 0.06 21 0.28 24 -0.15 25 0.2 28 -0.15 3 -0.57 30 -0.15 31 0.08 32 -0.11 33 0.08 34 0.28 4 -0.36 44 0.27 5 -0.69 52 0.15 57 0.15 6 -0.66 60 0.15 61 0.4 62 0.15 63 0.15 7 0.03 8 -0.57 9 0.16 > 8.4 > 14 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 cation 1 7 cation 1 7 donor 1 8 acceptor 4 5 9 10 11 rings 5 1 8 25 32 33 rings 5 7 13 15 16 19 rings 6 16 19 24 28 30 31 rings 6 20 22 23 26 27 29 rings 6 6 9 12 13 14 15 rings > 34 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 0454F9DD00000001 > 83.8206 > 71.232 > 10074138 170 17835499893573830736 10258939 38 16226911938370568078 10439779 11 17120319939921725089 12788726 201 16247139378481022127 13140716 1 18340205301124441700 13383661 66 14497867265678195377 14844126 61 17255107957773735827 15347590 135 18046354024723796754 15420108 30 17917710219084767847 15475509 35 17972068901795014219 15775530 1 18118682111021288613 15878777 1 17187893759304747798 18393751 57 18266176313167406817 20739085 24 18337681909128601820 21639891 77 17471013575609405341 21796203 349 17979096897914596939 22223350 30 18122365707398138934 22889206 1 18339930294584899619 23845131 108 18267583691992051090 244849 19 18041837282569496117 24941158 1 18121529923277731395 4015057 19 17615942444933423597 4408954 87 17767153125801305899 4616759 239 16602922692988720770 5171179 24 18119808002680509273 6376802 137 17467641394753802250 6679774 75 18187651336438135914 6697151 62 17906442239550792685 7288768 16 18057041521972650752 79837 15 18051415368080941194 86090 222 17460341887660180947 9896288 288 17691684911333406866 > 666.02 10.32 9.1 2.12 15.11 10.82 0.39 -5.48 7.38 -18.24 4.34 1.56 -0.16 1.62 > 1438.723 > 371.8 > 2 5 10 $$$$