641376
  -OEChem-09272321053D

 41 43  0     0  0  0  0  0  0999 V2000
   -1.0501   -1.1705    0.0620 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4526   -2.8818   -0.1119 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8760   -1.8443    0.8468 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5614    2.7783   -0.3013 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6680    0.1895   -0.4874 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511   -0.5899   -0.5964 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2975   -1.1025   -0.1292 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0273    0.4562   -0.7275 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3963   -0.3050   -0.8522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5449    0.0728   -0.1727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5350    0.9431   -0.5125 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5384   -1.8749   -0.2348 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1921   -2.1623    0.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9661    0.2072   -0.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1358    0.1281    0.3884 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7598    1.2996    0.6163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5839    1.4427   -0.2364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7429   -0.8969    0.3442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1239   -0.7665    0.4917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9648    1.5732   -0.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7349    0.4685    0.2749 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7841    2.3685   -0.4439 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4809    1.6668    1.8822 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3476    1.4557   -1.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9040   -1.1791   -1.2789 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4713    0.4311   -1.6595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6347    1.9929   -0.7515 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8586   -3.1545    0.2905 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1659   -0.6123    1.1874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0002    2.3152   -0.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2918   -1.8712    0.5189 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3349   -2.5243    0.0719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8112    0.5702    0.3896 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9022    2.3677   -1.0886 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8061    3.3615    0.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6820    2.2682   -1.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4621    0.8471    2.6081 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5289    1.9012    1.6698 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0132    2.5387    2.3507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2931   -2.6151    0.9560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8812    3.4294   -0.5452 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  2 12  1  0  0  0  0
  2 32  1  0  0  0  0
  3 19  1  0  0  0  0
  3 40  1  0  0  0  0
  4 20  1  0  0  0  0
  4 41  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  2  0  0  0  0
  8 24  1  0  0  0  0
  9 15  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  2  0  0  0  0
 10 14  1  0  0  0  0
 11 27  1  0  0  0  0
 12 13  1  0  0  0  0
 13 28  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 16  2  0  0  0  0
 15 29  1  0  0  0  0
 16 22  1  0  0  0  0
 16 23  1  0  0  0  0
 17 20  1  0  0  0  0
 17 30  1  0  0  0  0
 18 19  2  0  0  0  0
 18 31  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
 21 33  1  0  0  0  0
 22 34  1  0  0  0  0
 22 35  1  0  0  0  0
 22 36  1  0  0  0  0
 23 37  1  0  0  0  0
 23 38  1  0  0  0  0
 23 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
641376

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
24
31
22
5
32
14
23
6
30
34
29
9
18
33
4
12
20
28
25
3
17
19
10
21
11
13
16
26
15
8
27
1
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.28
10 0.09
11 -0.15
12 0.08
13 -0.15
14 0.05
15 -0.29
16 -0.28
17 -0.15
18 -0.15
19 0.08
2 -0.53
20 0.08
21 -0.15
22 0.14
23 0.14
24 0.15
27 0.15
28 0.15
29 0.15
3 -0.53
30 0.15
31 0.15
32 0.45
33 0.15
4 -0.53
40 0.45
41 0.45
6 -0.14
7 0.14
8 -0.15
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 donor
1 3 donor
1 4 donor
3 16 22 23 hydrophobe
5 1 5 7 10 11 rings
6 14 17 18 19 20 21 rings
6 5 6 7 8 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
20

> <PUBCHEM_CONFORMER_ID>
0009C96000000002

> <PUBCHEM_MMFF94_ENERGY>
49.7464

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.698

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18261674882614045632
10638233 991 15626222441872325320
10835480 77 18338230471400172965
12107183 9 17470449530586809163
12236239 1 17917713487380838703
12403259 118 18113902675587596765
12596602 18 17846506928243769587
12730499 353 18131077039230269038
13073987 5 18335704910407658603
13533116 47 16660354858541965392
13914758 101 14635134725717433071
13955234 65 18200314312976408766
14251732 16 18410013273066038123
14461889 52 18335985354154583138
14790565 3 18265619969026323276
15196674 1 18335425612847576127
16079462 125 18337664239706524773
17844677 252 18269564848762660101
20511986 3 18261100830275568031
21130935 74 18334576819535141794
21150785 3 17489576875566619197
21452121 103 18408882911073309778
21641784 216 15625956326057296696
22079108 93 18342454889641885950
22149856 69 18265639665925535307
23402539 116 16370727024306475303
23559900 14 18050567344174235679
23569914 2 17688258566044586812
239999 70 18272095933774486894
2838139 119 17917418865968456512
2916195 48 18342173384162742712
300161 21 18335136454295302509
3411729 13 18408881829026459506
34797466 226 17704078377898071327
34934 24 18342453742490232566
4073 2 18113628888765934771
4214541 1 18262243205945808159
4340502 62 18410575098139071366
465052 167 11386367024455059056
5104073 3 18262523589515717931
542803 24 15195570091344793879
59682541 35 18339928242070755715
6913067 236 16805038527740422951

> <PUBCHEM_SHAPE_MULTIPOLES>
449.85
16.77
2.53
0.95
0.07
0.17
-0.25
-8.77
-4.68
0.74
-0.05
1.14
-0.25
1.61

> <PUBCHEM_SHAPE_SELFOVERLAP>
986.057

> <PUBCHEM_SHAPE_VOLUME>
245.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$