10236635 -OEChem-04192415403D 56 55 0 1 0 0 0 0 0999 V2000 0.4185 -1.6756 2.5217 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1364 -2.0619 1.6340 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0582 -0.0251 2.1314 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7175 -0.4224 -0.0767 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7818 -1.6683 1.1427 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5137 -3.0489 0.5195 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2283 -1.1579 1.0075 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7679 -3.1606 -0.9871 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4032 0.2268 1.6538 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1218 -2.1905 -1.7704 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5498 3.6750 -1.1795 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5501 2.6184 -1.3312 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7413 3.2761 -0.3025 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2484 2.2780 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4491 2.0053 -0.7783 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0951 -2.3309 -3.2769 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6373 0.9213 1.1469 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4018 1.2766 -0.1598 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6573 1.7129 0.0642 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1546 0.9947 1.1425 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7619 -1.3470 -4.0573 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3652 0.1040 0.9696 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1174 -0.9341 0.6739 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1220 -3.8003 1.0392 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5258 -3.3341 0.7300 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4882 -1.1150 -0.0560 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8239 -2.9762 -1.2121 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5532 -4.1887 -1.3030 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5001 0.1302 2.7427 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5193 0.8484 1.4810 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1757 -2.3742 -1.5294 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1031 -1.1563 -1.4882 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1106 4.5958 -0.7760 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9227 3.9258 -2.1806 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1510 1.7076 -1.7905 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2983 3.0081 -2.0330 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4552 4.1103 -0.3006 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4091 3.1609 0.7359 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5241 1.8639 0.6953 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6358 3.2019 0.4332 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7788 2.1315 -1.8170 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7632 1.1533 -0.7865 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1502 -2.1577 -3.5191 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1478 -3.3516 -3.5945 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5623 0.7582 1.6935 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1105 1.6596 -0.9053 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0138 0.3334 -0.5645 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5936 2.1829 -0.2244 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5154 -1.9406 2.5787 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0392 -1.7508 1.4519 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4784 0.5130 1.8576 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4995 1.9433 1.5698 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5184 -0.3143 -3.7873 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8260 -1.5115 -3.8601 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5927 -1.4660 -5.1321 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8528 -0.5899 2.0220 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 49 1 0 0 0 0 2 7 1 0 0 0 0 2 50 1 0 0 0 0 3 22 1 0 0 0 0 3 56 1 0 0 0 0 4 22 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 23 1 0 0 0 0 6 8 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 9 1 0 0 0 0 7 26 1 0 0 0 0 8 10 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 17 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 16 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 14 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 15 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 18 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 19 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 21 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 19 2 0 0 0 0 17 45 1 0 0 0 0 18 20 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 48 1 0 0 0 0 20 22 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 21 53 1 0 0 0 0 21 54 1 0 0 0 0 21 55 1 0 0 0 0 M END > 10236635 > 1.6 > 1 15 44 59 28 62 48 40 3 18 33 16 20 17 63 19 8 5 42 26 21 55 14 57 58 22 25 6 46 32 41 45 47 35 56 51 38 9 49 4 61 60 34 29 31 36 52 37 39 54 43 7 30 10 53 11 24 27 50 2 23 12 13 > 17 1 -0.68 15 0.14 17 -0.29 19 -0.29 2 -0.68 20 0.06 22 0.66 3 -0.65 4 -0.57 45 0.15 48 0.15 49 0.4 5 0.28 50 0.4 56 0.5 7 0.28 9 0.14 > 15 > 9 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 21 hydrophobe 1 3 acceptor 1 4 acceptor 3 3 4 22 anion 4 6 8 10 16 hydrophobe > 22 > 0 > 2 > 1 > 0 > 0 > 1 > 1 > 009C32DB00000001 > 14.0531 > 45.734 > 10816530 23 17200244943008703816 11112662 9 18200042870472940157 11244481 83 17911537401686934135 12156800 1 16668858673911237278 12788726 201 17266380640464743919 13773456 22 17480063758643605063 15003188 3 16471769629779576381 20397935 3 17323817564278516910 20600515 1 14201397218081175037 21315764 371 17344877863811686109 23558518 356 17040644361710581181 2803657 2 17903038421923485364 445580 8 18343294903382181253 621550 5 16622119152343705071 6287921 2 18058744489680339651 6438718 38 18055354905764159276 > 429.27 6.67 4.79 3.16 7.3 0.05 2.68 2.84 -5.16 -2.1 2.6 0.93 -2.71 -1.52 > 800.969 > 266.9 > 2 5 10 $$$$