46368788 -OEChem-04252402173D 78 81 0 1 0 0 0 0 0999 V2000 9.5762 -1.0225 -0.7859 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9899 -2.2885 1.6153 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4308 3.1530 -0.0285 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9484 -1.2270 -1.4094 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.7867 1.5569 0.5521 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5039 -3.1559 -0.2531 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.0037 -0.9279 0.4236 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6106 0.2941 -0.7001 N 0 0 2 0 0 0 0 0 0 0 0 0 -2.5313 0.8156 -0.2676 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8592 0.6511 -0.0588 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8232 0.0184 -1.5023 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1765 -0.8803 0.0606 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9358 -0.5837 -0.6530 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2359 -1.2548 1.0992 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6422 -1.2303 0.5607 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5123 0.8599 -1.4769 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5937 -0.8602 -2.7462 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2684 -0.5220 -1.0916 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6802 -1.7957 1.3152 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6088 1.7157 -0.6294 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2923 -1.0943 -0.3369 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9981 -1.7321 0.8649 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1115 2.8223 0.0548 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2556 1.3918 -0.5328 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5950 2.1746 0.2480 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2612 3.6051 0.8358 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0920 3.2811 0.9323 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3420 0.1097 -0.3784 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6031 -2.9229 2.8332 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0059 1.8373 0.3490 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8585 4.2998 0.7036 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4971 -0.4088 -0.6755 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9483 -0.5461 -0.3871 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5582 -1.7986 -0.4546 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7007 0.5785 -0.0478 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0629 0.4504 0.2239 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9203 -1.9268 -0.1827 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6727 -0.8022 0.1564 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0864 2.7987 0.5986 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6634 -4.2527 -0.6065 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3704 -1.1807 1.7781 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1913 0.9948 -1.8470 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9784 -1.7319 -0.6021 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2431 -0.6860 0.6027 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1852 -0.5454 1.9356 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0059 -2.2518 1.4937 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8988 1.5222 -2.2643 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9468 0.0768 -1.9990 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8436 -0.4286 -3.4162 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5151 -0.9609 -3.3313 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2712 -1.8725 -2.4798 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5079 -0.0262 -2.0298 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3923 -2.2648 2.2506 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1237 0.5259 -1.0701 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5797 4.4779 1.3949 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7432 3.8999 1.5445 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8847 1.0340 -0.7456 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4321 0.1422 0.7120 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3428 0.0195 -0.8094 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1720 -2.2072 3.5415 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9452 -3.7797 2.6516 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5150 -3.3157 3.2949 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6286 2.4961 0.9829 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9325 4.4141 0.5229 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7318 4.1604 1.7826 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3767 5.2140 0.3404 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3098 1.2896 0.5879 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9276 -2.6413 -0.7163 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2081 1.5424 -0.0442 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8130 3.5658 0.8866 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7018 3.0830 -0.3868 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3079 2.7968 1.3693 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2566 -4.1412 -1.6175 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8827 -4.4215 0.1430 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2921 -5.1493 -0.6157 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9385 -2.1249 2.1245 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0454 -0.3597 2.4250 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4600 -1.2554 1.8296 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 28 1 0 0 0 0 2 22 1 0 0 0 0 2 29 1 0 0 0 0 3 23 1 0 0 0 0 3 31 1 0 0 0 0 4 32 2 0 0 0 0 5 36 1 0 0 0 0 5 39 1 0 0 0 0 6 37 1 0 0 0 0 6 40 1 0 0 0 0 7 38 1 0 0 0 0 7 41 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 8 16 1 0 0 0 0 9 10 1 0 0 0 0 9 30 2 0 0 0 0 10 32 1 0 0 0 0 10 67 1 0 0 0 0 11 13 1 0 0 0 0 11 17 1 0 0 0 0 11 42 1 0 0 0 0 12 14 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 13 15 1 0 0 0 0 13 18 2 0 0 0 0 14 15 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 19 2 0 0 0 0 16 20 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 17 51 1 0 0 0 0 18 21 1 0 0 0 0 18 52 1 0 0 0 0 19 22 1 0 0 0 0 19 53 1 0 0 0 0 20 23 2 0 0 0 0 20 24 1 0 0 0 0 21 22 2 0 0 0 0 23 26 1 0 0 0 0 24 25 2 0 0 0 0 24 54 1 0 0 0 0 25 27 1 0 0 0 0 25 30 1 0 0 0 0 26 27 2 0 0 0 0 26 55 1 0 0 0 0 27 56 1 0 0 0 0 28 57 1 0 0 0 0 28 58 1 0 0 0 0 28 59 1 0 0 0 0 29 60 1 0 0 0 0 29 61 1 0 0 0 0 29 62 1 0 0 0 0 30 63 1 0 0 0 0 31 64 1 0 0 0 0 31 65 1 0 0 0 0 31 66 1 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 34 37 1 0 0 0 0 34 68 1 0 0 0 0 35 36 2 0 0 0 0 35 69 1 0 0 0 0 36 38 1 0 0 0 0 37 38 2 0 0 0 0 39 70 1 0 0 0 0 39 71 1 0 0 0 0 39 72 1 0 0 0 0 40 73 1 0 0 0 0 40 74 1 0 0 0 0 40 75 1 0 0 0 0 41 76 1 0 0 0 0 41 77 1 0 0 0 0 41 78 1 0 0 0 0 M END > 46368788 > 1.2 > 24 72 123 46 36 35 99 131 64 112 126 8 61 47 70 98 52 111 60 106 105 75 10 59 73 120 3 80 128 97 17 5 50 108 81 89 57 76 33 69 12 51 58 85 77 101 84 27 14 11 41 20 130 96 65 127 28 94 4 74 7 109 55 110 93 45 92 48 23 90 71 95 37 114 116 19 91 121 25 107 6 31 68 113 103 86 63 42 83 122 79 124 115 119 78 88 82 53 104 62 30 26 29 34 22 100 125 102 117 13 1 66 9 129 21 118 44 15 54 87 16 2 18 56 67 40 49 39 32 38 43 > 49 1 -0.36 10 -0.37 11 0.41 12 0.27 13 -0.14 14 0.14 15 -0.14 16 0.41 18 -0.15 19 -0.15 2 -0.36 20 -0.14 21 0.08 22 0.08 23 0.08 24 -0.15 25 0.09 26 -0.15 27 -0.15 28 0.28 29 0.28 3 -0.36 30 0.3 31 0.28 32 0.54 33 0.09 34 -0.15 35 -0.15 36 0.08 37 0.08 38 0.08 39 0.28 4 -0.57 40 0.28 41 0.28 5 -0.36 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 6 -0.36 63 0.06 67 0.37 68 0.15 69 0.15 7 -0.36 8 -0.81 9 -0.51 > 12.8 > 14 1 1 acceptor 1 10 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 cation 1 9 acceptor 6 13 15 18 19 21 22 rings 6 20 23 24 25 26 27 rings 6 33 34 35 36 37 38 rings 6 8 11 12 13 14 15 rings > 41 > 0 > 1 > 1 > 0 > 0 > 1 > 2 > 02C3881400000018 > 175.0326 > 71.094 > 10190206 1 12973880377911529335 10625338 86 14189578503375215771 11146851 88 18260268546954770490 11297750 10 18410282614713912124 11409948 41 16588298338346471810 11672396 167 18200590419676341423 12144603 126 18335426737775638268 12758862 56 18273494585320342617 12758862 65 18131633409298989994 14040222 383 18201439138639800152 14068700 675 18412263913671700408 150020 25 13334743435900862133 19304671 126 14346087451138765486 19841028 212 18340769333415260216 20105231 36 17968385637227482235 2026 5 17968089781360737122 23569943 247 18334572422237366299 23729398 52 18267020734241057904 25242607 90 18271799146579449898 25269216 80 16008743607582547917 3986486 107 13768206039745003206 4073 2 18049442845022369377 4149490 64 18341050834573081833 439807 62 18260551134000378692 4461854 278 17489868254595815286 54039377 194 18408604755847732807 6691757 9 14979953688644254813 9962374 69 18410571811898012381 > 787.73 40.04 4.36 1.59 33.23 2.12 -0.14 -33.3 -9 1.6 -1.54 -3.38 -1 -3.49 > 1682.974 > 439.1 > 2 5 10 $$$$