70253497 -OEChem-03292410343D 45 45 0 0 0 0 0 0 0999 V2000 2.2160 0.1051 -0.1520 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5696 2.3507 0.1594 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2796 -1.5617 0.3038 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2826 2.0623 -0.9496 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9717 0.1040 -0.0457 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0339 -0.9246 0.3521 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5409 -0.4099 0.1070 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4651 -0.4018 0.2227 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5225 0.6343 -0.3309 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4823 -1.4818 0.5592 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1867 0.9301 -0.5032 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5746 0.2110 -0.2976 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6792 0.9976 0.0301 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2489 0.8162 -0.5163 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0827 0.2119 -0.2488 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7153 -1.1711 -0.4232 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9242 0.4018 0.2322 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0648 -0.9803 0.1069 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9602 -1.7668 -0.2208 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2508 2.8525 1.4553 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3518 -2.9794 0.1592 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1397 0.4041 -1.0875 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0988 1.0049 0.5674 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8581 -1.2414 1.3878 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9155 -1.8169 -0.2754 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3501 -0.6934 1.1495 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4016 -1.3240 -0.4833 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6404 -0.0498 -0.8005 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6089 0.4552 0.8906 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6732 0.8857 -1.3874 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6333 1.5427 0.2731 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3513 -1.8374 1.5861 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3846 -2.3375 -0.1165 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4988 -1.0876 0.4631 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2591 1.8280 -0.9146 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0197 -0.7865 0.1701 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8819 -1.8135 -0.6955 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7863 1.0133 0.4869 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9999 -2.8444 -0.3380 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0474 2.6088 2.1654 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2976 2.4472 1.8087 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1637 3.9404 1.3889 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3894 -3.2714 0.3515 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7325 -3.4919 0.9031 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1162 -3.2920 -0.8638 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 11 1 0 0 0 0 2 13 1 0 0 0 0 2 20 1 0 0 0 0 3 18 1 0 0 0 0 3 21 1 0 0 0 0 4 11 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 22 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 7 27 1 0 0 0 0 8 10 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 15 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 14 15 2 3 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 16 19 2 0 0 0 0 16 37 1 0 0 0 0 17 18 2 0 0 0 0 17 38 1 0 0 0 0 18 19 1 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 M END > 70253497 > 1 > 1 32 34 56 5 67 57 26 22 18 21 61 20 63 12 55 36 11 37 58 45 17 24 16 62 41 46 28 30 40 6 38 3 42 10 8 35 59 48 70 54 43 2 29 66 9 4 19 33 64 25 52 51 23 31 60 49 15 44 65 39 27 7 13 69 50 14 47 68 53 > 21 1 -0.43 11 0.71 12 0.03 13 0.08 14 -0.18 15 -0.14 16 -0.15 17 -0.15 18 0.08 19 -0.15 2 -0.36 20 0.28 21 0.28 3 -0.36 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 9 0.28 > 10 > 6 1 10 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 4 5 6 7 8 hydrophobe 6 12 13 16 17 18 19 rings > 21 > 0 > 0 > 0 > 1 > 0 > 1 > 1 > 042FFBB900000001 > 59.3561 > 30.447 > 10 15 17704068521760522844 10299344 5 18261112968195959942 10411042 1 18267584788247590749 106641 1 13614241516685908647 11315181 36 18408604755573770281 11524674 6 17418370307765892670 12091667 2 16732985284868148292 12236239 1 18260269667613868997 125118 31 10663809794604516762 12741549 16 16630808833672523019 13288520 33 18260265252698478181 13403585 85 17989485208374777224 13668630 136 17385722525749392730 14251764 18 18333733533588253790 14556957 393 15140969400846459942 14729087 3 10447929469160346358 15183329 4 10665223744829097862 15690457 1 18334008415764284850 15716309 27 18411980278415447974 17093844 174 18410852127619084384 17780758 139 18341892965700728321 17844677 252 18343588460234283880 20281389 69 12535354489321539018 21130935 74 18340202987250652434 21267235 1 18261395576099901542 21315759 40 18040437685744971822 21315763 28 18410011048948146976 21792934 111 18272368724791191313 2297311 6 18129959965322827837 23035841 295 18333731308689751198 23081809 10 18113346301983401692 23522609 53 17971221195621183684 23559900 14 18265047123631905409 33532 11 18187360988370351562 4214541 1 18411702071503096373 5104073 3 17773609229727894586 559249 180 18334856113147779495 59682541 35 18201432611059578442 5969126 39 16878218684954268332 67123 10 18408040724606875670 999808 66 17604159202410353947 > 408.69 24.19 2.5 0.82 57.65 0.19 0.1 -16.29 5.43 -5.26 0.56 -0.14 0.33 -1.15 > 816.928 > 241.9 > 2 5 10 $$$$