53316307 -OEChem-03282411403D 55 57 0 1 0 0 0 0 0999 V2000 -2.5326 5.1784 -0.3263 F 0 0 0 0 0 0 0 0 0 0 0 0 6.3040 0.9708 -0.0474 F 0 0 0 0 0 0 0 0 0 0 0 0 4.8491 2.5753 0.1432 F 0 0 0 0 0 0 0 0 0 0 0 0 5.7061 1.6756 1.9207 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.7400 -1.4840 0.5036 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7814 -0.4945 2.3642 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2599 -1.9822 0.1732 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2816 -0.8547 -1.6928 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7396 -1.9152 -1.9767 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4110 -0.4480 -0.8359 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4294 -1.8836 0.9620 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4701 -1.1543 0.5034 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3127 -1.5489 -1.1667 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9775 -2.5543 0.7255 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4436 1.0671 -0.6988 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0810 -1.5330 0.7148 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4657 -2.6515 2.2636 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7270 -0.9928 1.2563 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6648 1.7411 -0.6997 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2525 1.7820 -0.5721 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7920 -1.5576 -3.3564 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2621 -1.7903 0.0187 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9237 -0.3283 1.4001 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2859 -0.8430 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9474 0.6190 1.3895 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6951 3.1300 -0.5742 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2827 3.1709 -0.4466 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1285 0.3616 0.6935 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0718 -2.0774 -3.9824 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5040 3.8448 -0.4476 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2219 1.3756 0.6793 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0366 -1.3985 1.1041 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2982 -0.7464 -1.4108 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2492 -3.4608 0.1704 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8864 -2.8917 1.7626 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8127 -2.1825 3.0067 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4673 -2.7027 2.7002 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1579 -3.6916 2.1094 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3901 -2.6301 -1.6741 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6010 1.1989 -0.8006 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2880 1.2834 -0.5560 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7602 -0.4679 -3.4705 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0647 -1.9791 -3.8945 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4042 -2.7267 -0.5141 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0122 -0.1145 1.9518 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1980 -1.0632 -0.5395 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8156 1.5546 1.9265 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6457 3.6551 -0.5753 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3558 3.7275 -0.3450 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9525 -1.6630 -3.4800 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1302 -3.1690 -3.9132 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1199 -1.7999 -5.0400 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -1.9736 2.0346 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2999 -0.3524 1.2882 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7625 -1.8255 0.4071 H 0 0 0 0 0 0 0 0 0 0 0 0 1 30 1 0 0 0 0 2 31 1 0 0 0 0 3 31 1 0 0 0 0 4 31 1 0 0 0 0 5 18 1 0 0 0 0 5 32 1 0 0 0 0 6 18 2 0 0 0 0 7 11 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 8 10 1 0 0 0 0 8 13 2 0 0 0 0 9 13 1 0 0 0 0 9 21 1 0 0 0 0 9 39 1 0 0 0 0 10 12 1 0 0 0 0 10 15 1 0 0 0 0 10 33 1 0 0 0 0 11 12 2 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 14 16 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 19 2 0 0 0 0 15 20 1 0 0 0 0 16 22 2 0 0 0 0 16 23 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 19 26 1 0 0 0 0 19 40 1 0 0 0 0 20 27 2 0 0 0 0 20 41 1 0 0 0 0 21 29 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 22 24 1 0 0 0 0 22 44 1 0 0 0 0 23 25 2 0 0 0 0 23 45 1 0 0 0 0 24 28 2 0 0 0 0 24 46 1 0 0 0 0 25 28 1 0 0 0 0 25 47 1 0 0 0 0 26 30 2 0 0 0 0 26 48 1 0 0 0 0 27 30 1 0 0 0 0 27 49 1 0 0 0 0 28 31 1 0 0 0 0 29 50 1 0 0 0 0 29 51 1 0 0 0 0 29 52 1 0 0 0 0 32 53 1 0 0 0 0 32 54 1 0 0 0 0 32 55 1 0 0 0 0 M END > 53316307 > 1 > 11 21 19 15 10 2 4 14 7 6 13 22 20 9 23 17 8 1 18 5 12 16 3 > 40 1 -0.19 10 0.53 11 -0.04 12 -0.12 13 0.55 14 0.51 15 -0.14 16 -0.14 17 0.14 18 0.71 19 -0.15 2 -0.34 20 -0.15 21 0.37 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.14 3 -0.34 30 0.19 31 1.16 32 0.28 39 0.4 4 -0.34 40 0.15 41 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.43 6 -0.57 7 -0.52 8 -0.7 9 -0.82 > 8.4 > 6 1 6 acceptor 1 9 donor 4 7 8 9 13 cation 6 15 19 20 26 27 30 rings 6 16 22 23 24 25 28 rings 6 7 8 10 11 12 13 rings > 32 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 032D8AD30000000B > 83.0783 > 30.447 > 10006869 2 18189037721726797595 10369192 42 17561089154216916232 10670039 82 18187372026114152868 11221954 11 18197771098818631108 11578080 2 17631466566287507929 12788726 201 18187916300864021113 12930653 34 18261107426749456802 13583140 156 17983582905445464231 14279260 333 18334002888620819312 14468879 13 18271797978364065732 14840074 17 18199750413185803597 15684970 41 17830200217443087251 20600515 1 17968672626156242959 21033648 144 18131063874881219470 21756936 100 18337375124652400778 21864079 5 18337093593503693562 23559900 14 17975968765621152939 24771293 8 18341904009095219043 392239 28 18041279971195873995 469060 322 17838036453819834426 5081480 168 17057551148741993924 57527293 21 18131351878567254359 57527585 21 18127104443241659981 59444896 2 15969079076817626463 5951187 136 17118594780022877005 6004065 56 18190181381550463827 7288768 16 17968367953580898048 > 602.77 10.8 4.45 2.57 7.51 5.47 -2.69 4.68 4.78 -3.46 -0.24 1.29 -2.28 3.3 > 1291.329 > 334.5 > 2 5 10 $$$$