71298176 -OEChem-04252411083D 72 74 0 1 0 0 0 0 0999 V2000 -0.5900 -0.0354 -1.1730 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8328 -2.7800 0.9469 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9849 2.0908 -0.2093 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4412 -1.8978 -0.2011 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3471 0.6734 -0.7330 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0039 -0.6234 0.9748 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1882 1.4235 -1.6901 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9616 4.1967 -2.3575 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1534 -3.6547 -0.8122 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1425 4.3186 1.2866 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5486 -3.5202 -1.1988 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0886 -2.1425 -1.3283 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2731 0.3660 -0.4501 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6471 5.5414 1.5332 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7090 0.7297 3.5044 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2372 -1.7273 1.6657 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0936 -1.6126 -0.3588 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4178 -0.6623 -0.1962 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9229 -2.0857 0.0868 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8549 -0.6682 -0.7269 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7545 -1.5167 0.1754 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0033 1.1506 -0.6646 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8406 1.8587 -1.7199 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7202 3.3593 -0.8305 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7276 3.3021 -1.2872 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1483 -2.9053 0.4012 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4378 -2.0919 0.7785 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9959 4.4802 0.1552 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7475 -1.8920 0.3740 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7532 -2.1831 -0.7422 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1862 -2.0402 -0.2303 C 0 0 2 0 0 0 0 0 0 0 0 0 5.3818 -0.7053 0.4893 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3057 -0.5351 1.5674 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4403 4.4546 0.6372 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3960 0.8152 2.2687 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2219 -1.7098 0.4377 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4885 -1.7710 -0.3733 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4127 -0.1084 0.7542 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8272 -2.6367 -0.8585 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8812 -1.0195 -1.7653 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8260 -1.0145 1.1503 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6266 0.8868 0.1990 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4559 1.6922 -2.7321 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3967 3.4569 -1.6897 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4433 3.5291 -0.4897 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7558 -3.4542 1.1300 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5939 -3.0617 1.2677 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4899 -1.3196 1.5552 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7621 5.4534 -0.2913 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8071 -2.6788 1.1389 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5828 -1.5260 -1.6031 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4181 -2.8686 0.4508 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3893 -0.6594 0.9183 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3948 -1.3357 2.3138 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2005 -1.6617 -1.3681 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3171 1.0118 0.1781 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5347 1.5505 -0.7906 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1383 4.5552 -0.1996 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6630 3.5349 1.1881 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3466 3.9806 -3.0787 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1720 -4.5954 -0.5672 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4361 1.0757 2.4881 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9341 1.6121 1.6766 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3434 5.0384 1.9089 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6943 -4.1213 -0.4484 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9894 -2.0386 -0.9771 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5725 1.1793 -0.0100 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4225 -2.5740 -1.1130 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3391 -1.9685 0.2849 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6439 -0.8164 -0.8834 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5751 5.5008 1.8208 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7821 1.5988 3.9345 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 22 1 0 0 0 0 2 19 1 0 0 0 0 2 26 1 0 0 0 0 3 22 1 0 0 0 0 3 24 1 0 0 0 0 4 27 1 0 0 0 0 4 29 1 0 0 0 0 5 20 1 0 0 0 0 5 56 1 0 0 0 0 6 29 1 0 0 0 0 6 33 1 0 0 0 0 7 23 1 0 0 0 0 7 57 1 0 0 0 0 8 25 1 0 0 0 0 8 60 1 0 0 0 0 9 26 1 0 0 0 0 9 61 1 0 0 0 0 10 28 1 0 0 0 0 10 64 1 0 0 0 0 11 30 1 0 0 0 0 11 65 1 0 0 0 0 12 31 1 0 0 0 0 12 66 1 0 0 0 0 13 32 1 0 0 0 0 13 67 1 0 0 0 0 14 34 1 0 0 0 0 14 71 1 0 0 0 0 15 35 1 0 0 0 0 15 72 1 0 0 0 0 16 36 2 0 0 0 0 17 21 1 0 0 0 0 17 36 1 0 0 0 0 17 55 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 38 1 0 0 0 0 19 27 1 0 0 0 0 19 39 1 0 0 0 0 20 21 1 0 0 0 0 20 40 1 0 0 0 0 21 26 1 0 0 0 0 21 41 1 0 0 0 0 22 23 1 0 0 0 0 22 42 1 0 0 0 0 23 25 1 0 0 0 0 23 43 1 0 0 0 0 24 25 1 0 0 0 0 24 28 1 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 28 34 1 0 0 0 0 28 49 1 0 0 0 0 29 30 1 0 0 0 0 29 50 1 0 0 0 0 30 31 1 0 0 0 0 30 51 1 0 0 0 0 31 32 1 0 0 0 0 31 52 1 0 0 0 0 32 33 1 0 0 0 0 32 53 1 0 0 0 0 33 35 1 0 0 0 0 33 54 1 0 0 0 0 34 58 1 0 0 0 0 34 59 1 0 0 0 0 35 62 1 0 0 0 0 35 63 1 0 0 0 0 36 37 1 0 0 0 0 37 68 1 0 0 0 0 37 69 1 0 0 0 0 37 70 1 0 0 0 0 M END > 71298176 > 1.2 > 2 16 31 11 40 1 39 42 9 23 29 32 22 4 26 14 25 15 18 17 24 28 19 30 21 37 34 41 8 35 7 33 5 20 36 38 10 13 12 3 27 6 > 48 1 -0.56 10 -0.68 11 -0.68 12 -0.68 13 -0.68 14 -0.68 15 -0.68 16 -0.57 17 -0.73 18 0.28 19 0.28 2 -0.56 20 0.28 21 0.3 22 0.56 23 0.28 24 0.28 25 0.28 26 0.56 27 0.28 28 0.28 29 0.56 3 -0.56 30 0.28 31 0.28 32 0.28 33 0.28 34 0.28 35 0.28 36 0.57 37 0.06 4 -0.56 5 -0.68 55 0.37 56 0.4 57 0.4 6 -0.56 60 0.4 61 0.4 64 0.4 65 0.4 66 0.4 67 0.4 7 -0.68 71 0.4 72 0.4 8 -0.68 9 -0.68 > 13.4 > 30 1 1 acceptor 1 10 acceptor 1 10 donor 1 11 acceptor 1 11 donor 1 12 acceptor 1 12 donor 1 13 acceptor 1 13 donor 1 14 acceptor 1 14 donor 1 15 acceptor 1 15 donor 1 16 acceptor 1 17 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 1 7 donor 1 8 acceptor 1 8 donor 1 9 acceptor 1 9 donor 5 3 22 23 24 25 rings 6 2 18 19 20 21 26 rings 6 6 29 30 31 32 33 rings > 37 > 14 > 1 > 0 > 0 > 0 > 1 > 2 > 043FEC8000000002 > 100.8431 > 152.467 > 10165383 225 17618230507836639044 11115154 58 17912044414709246309 11331351 85 18413672413461807791 11456790 92 18262534671501753227 11646440 116 18334859437241963827 12160290 23 17905855159864655316 12516196 113 18408886256663546463 12788726 201 18337409200248116460 13383665 225 18265074478499718814 13835254 42 18341049631755223001 140371 6 18335994111545471991 14955137 171 18336830887502814139 15131766 46 15911333590105250442 15420108 30 17476344472148587344 15840311 113 17917993910681717619 17980427 26 17622437664289071805 21033648 29 18201423792579493355 21304303 172 18339651036011663119 21344244 78 18339639048911057409 22889206 1 17481695773540135145 23559900 14 18266735977744997139 23845131 108 17617372879871389521 244849 19 17630022903404853090 24771293 8 18197484332521365826 24771750 20 17754753945673714215 394071 54 18264768933729734914 463206 1 18191589867770223967 469060 322 17386852699206678444 5252454 2 17760644768514484920 6004065 56 18267853064368431711 653340 110 18267302028210859305 7399639 24 18199730562559293490 9777508 108 18123746452798615496 > 662.55 13.06 6.62 1.87 6.3 10.18 -0.89 -13.98 -2.55 4.19 -0.01 -2.11 1.25 0.37 > 1365.277 > 373.5 > 2 5 10 $$$$