51361441 -OEChem-03282412253D 61 64 0 1 0 0 0 0 0999 V2000 -1.8686 1.2046 2.8766 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8323 -2.6996 -0.5669 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8148 -0.0603 1.6656 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7968 2.6232 -0.9291 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1508 0.7589 -1.0949 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9881 -4.1111 1.2552 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5007 -0.2734 -0.2678 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0851 -0.4590 -0.0532 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8435 0.8146 0.4449 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0509 0.9710 0.5523 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1781 1.4894 1.6599 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2795 1.0783 1.8765 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0353 1.8016 -0.7333 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6104 0.9957 0.7562 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1864 -1.5874 0.2538 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8446 -1.1277 -1.2403 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0695 1.1024 -1.6182 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4407 -0.1420 -2.2636 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3250 0.4489 0.6706 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8580 -0.0838 -1.7673 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1656 -0.3616 1.2108 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7080 -1.5147 0.3332 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0895 0.7189 -0.5857 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0758 2.0732 1.7596 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2909 1.4180 -0.5263 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4171 0.6591 -0.6870 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7705 -3.9065 0.0685 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3903 -4.9750 -0.9113 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3570 3.1443 -2.1386 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1920 -1.1789 0.7733 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7792 1.8736 -0.0095 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2056 2.5799 1.5410 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3353 0.1392 2.4406 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7094 1.8308 2.5449 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4379 2.7621 -0.3802 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1143 2.0265 -1.2739 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8197 -1.7587 1.2751 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2431 -1.8840 -1.7512 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6779 -1.7067 -0.8165 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4713 1.7815 -2.3766 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1915 -0.6696 -2.8651 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6609 0.1788 -2.9629 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9314 -0.0960 -1.9516 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4813 0.8653 -2.1561 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4686 -0.8828 -2.4025 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2631 -0.3486 1.2358 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8435 -0.5618 2.2415 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0996 -2.4491 0.7551 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1460 -1.4685 -0.6689 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1580 2.2438 1.6926 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5847 3.0374 1.5837 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8716 1.7776 2.7946 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7272 1.6596 2.8408 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9105 0.8872 -1.6257 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0407 0.3831 0.1562 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1450 -5.0405 -1.6990 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3391 -5.9384 -0.3960 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5922 -4.7545 -1.3362 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4328 3.3037 -2.0196 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1559 2.4642 -2.9718 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8801 4.1056 -2.3472 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 53 1 0 0 0 0 2 15 1 0 0 0 0 2 27 1 0 0 0 0 3 19 2 0 0 0 0 4 25 1 0 0 0 0 4 29 1 0 0 0 0 5 25 2 0 0 0 0 6 27 2 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 15 1 0 0 0 0 7 20 1 0 0 0 0 8 9 1 0 0 0 0 8 16 1 0 0 0 0 8 30 1 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 9 19 1 0 0 0 0 10 12 1 0 0 0 0 10 14 1 0 0 0 0 10 31 1 0 0 0 0 11 12 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 17 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 21 1 0 0 0 0 14 24 1 0 0 0 0 14 25 1 0 0 0 0 15 22 1 0 0 0 0 15 37 1 0 0 0 0 16 18 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 18 1 0 0 0 0 17 23 1 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 23 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 22 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 23 26 2 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 27 28 1 0 0 0 0 28 56 1 0 0 0 0 28 57 1 0 0 0 0 28 58 1 0 0 0 0 29 59 1 0 0 0 0 29 60 1 0 0 0 0 29 61 1 0 0 0 0 M END > 51361441 > 0.8 > 1 5 13 8 7 6 3 4 15 14 12 10 11 9 2 > 21 1 -0.68 11 0.28 14 0.06 15 0.28 17 0.14 19 0.49 2 -0.43 23 -0.12 25 0.66 26 -0.3 27 0.66 28 0.06 29 0.28 3 -0.57 4 -0.43 5 -0.57 53 0.4 54 0.15 55 0.15 6 -0.57 9 0.06 > 5.8 > 8 1 1 acceptor 1 1 donor 1 3 acceptor 1 5 acceptor 1 6 acceptor 6 7 10 14 15 21 22 rings 6 7 8 9 10 11 12 rings 8 8 9 13 16 17 18 19 23 rings > 29 > 6 > 2 > 0 > 0 > 0 > 1 > 1 > 030FB6A100000001 > 117.5443 > 40.654 > 10863032 1 17967814963836133257 1100329 8 18200293477594086426 11578080 2 17536344469125067117 121448 382 18055615446621811406 12156800 1 16681256797175427215 12160290 23 17980196714579470082 12592029 89 18408880711796736173 12788726 201 17469594569970557014 13009979 54 17198537057621152363 13140716 1 18270665545743796962 13149001 5 17771630332410841832 13224815 77 18131345353793980385 133893 2 18124330310615702515 13583140 156 18053122639688817705 13681431 1 17977666403263728238 16728300 4 14510756454012141291 16945 1 18201424840392802848 17138139 8 17770472512460004095 1813 80 17694782926209051694 19319366 153 18200858648145489007 19862831 5 17917710227295257476 20600515 1 16127500753747916275 20691752 17 18128232657808612561 21033650 10 17057003695400594456 21421861 104 17843402886928349539 22149856 69 18410859868099146073 2255824 54 18338232665874993806 22907989 373 17831858327936726358 23559900 14 18114461146048110639 238 59 18334295331846939482 283562 15 17180806776146706838 3493558 16 18049155567376738877 35225 105 18050299350951751986 4340502 62 18410853266291521195 469060 322 17682960259969116627 474 4 18408037407584082276 59554788 281 18130213948197812496 633830 44 17917711335322992657 7097593 13 17768813070045350643 81228 2 17617931873911842506 > 561.59 7.13 4.19 2.16 4.47 6.92 0.25 -4.6 -1.25 -3.66 -0.73 0.14 -1.21 -1.03 > 1206.706 > 303.8 > 2 5 10 $$$$