5459184
  -OEChem-10042218413D

 45 47  0     0  0  0  0  0  0999 V2000
   -0.3658   -0.5851    0.1853 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2516    2.7120    0.5037 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1951   -2.5686   -0.0632 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8892   -1.9780   -0.2725 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9585    2.6628    0.0170 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4471    3.3423    0.2733 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7643   -0.9269   -1.7812 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8390   -1.5372    0.7077 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1216    1.0887    0.1071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6872   -0.2346    0.0855 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5787    0.4221    0.3060 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2910    1.7358    0.3497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1254    2.1620    0.2452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6129   -1.2708   -0.0416 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9565   -0.0914    0.4078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4826    1.3866    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9725   -0.9776   -0.1476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4063    0.3485   -0.1262 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7230   -0.2702   -0.7449 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4972   -0.3998    1.6569 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0271   -0.7557   -0.6486 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8012   -0.8857    1.7532 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5662   -1.0635    0.6004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7381    3.1419   -0.7533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1072   -3.2408    1.1909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2143   -2.3970   -1.5963 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5517    0.1802   -2.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4672    0.5728   -0.2083 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3074   -0.0440   -1.7246 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9130   -0.2668    2.5644 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2088   -1.1213    2.7327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2305    3.2968    0.1043 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4721    3.9342   -0.5766 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9342    3.5659   -1.3654 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2408    2.3454   -1.3055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3904   -2.7389    1.8486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0890   -3.2877    1.6726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7586   -4.2610    1.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3252   -2.7757   -2.1103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6527   -1.5698   -2.1634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9494   -3.2037   -1.5295 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0408   -1.6930    1.6463 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2892    0.4513   -1.4537 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9125    1.0394   -2.4427 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0811   -0.1124   -3.1266 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
  2 24  1  0  0  0  0
  3 14  1  0  0  0  0
  3 25  1  0  0  0  0
  4 17  1  0  0  0  0
  4 26  1  0  0  0  0
  5 16  1  0  0  0  0
  5 32  1  0  0  0  0
  6 13  2  0  0  0  0
  7 21  1  0  0  0  0
  7 27  1  0  0  0  0
  8 23  1  0  0  0  0
  8 42  1  0  0  0  0
  9 10  2  0  0  0  0
  9 13  1  0  0  0  0
  9 16  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  2  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 14 17  2  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
 18 28  1  0  0  0  0
 19 21  1  0  0  0  0
 19 29  1  0  0  0  0
 20 22  2  0  0  0  0
 20 30  1  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
 22 31  1  0  0  0  0
 24 33  1  0  0  0  0
 24 34  1  0  0  0  0
 24 35  1  0  0  0  0
 25 36  1  0  0  0  0
 25 37  1  0  0  0  0
 25 38  1  0  0  0  0
 26 39  1  0  0  0  0
 26 40  1  0  0  0  0
 26 41  1  0  0  0  0
 27 43  1  0  0  0  0
 27 44  1  0  0  0  0
 27 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5459184

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
8
2
5
3
6
9
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.16
10 0.08
11 0.05
12 0.09
13 0.47
14 0.08
15 0.03
16 0.08
17 0.08
18 -0.15
19 -0.15
2 -0.36
20 -0.15
21 0.08
22 -0.15
23 0.08
24 0.28
25 0.28
26 0.28
27 0.28
28 0.15
29 0.15
3 -0.36
30 0.15
31 0.15
32 0.45
4 -0.36
42 0.45
5 -0.53
6 -0.57
7 -0.36
8 -0.53
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 acceptor
1 7 acceptor
1 8 donor
6 1 9 10 11 12 13 rings
6 15 19 20 21 22 23 rings
6 9 10 14 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
00534CF000000001

> <PUBCHEM_MMFF94_ENERGY>
120.4848

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.868

> <PUBCHEM_SHAPE_FINGERPRINT>
1100329 8 18411135810530953193
12236239 1 17822575993646500906
12553582 1 18408889550676122227
12616971 3 17386291982926030810
12788726 201 18408891710965329970
13140716 1 18412259545710916737
13540713 5 18340215188804587585
13782708 43 17560799897308650502
14251757 5 18335995211146523590
14790565 3 17835530323233526185
14910302 57 18126572211041590878
16752209 62 18334848407755255379
17804303 29 18341889680103397297
1813 80 18342736338585100580
18222031 100 18201438116179010222
19319366 153 17530680987757121018
20511986 3 17822284653114359820
20600515 1 18270101419270277064
20691752 17 17530959198426940504
20871999 31 18409174298375506382
21033648 29 17131254788563629458
21267235 1 18409730668982472659
23366157 5 18042403706650805956
23402539 116 18339351968479668750
23557571 272 18272367521904760776
23559900 14 18341891934866301353
25147074 1 18339932605620650657
312423 11 18338521957992687993
3178227 256 18264785264098182721
335352 9 18411414000157972941
350125 39 18335423448616679413
4280585 95 18408036321521943076
5104073 3 18270683190281378097
59755656 215 18193271030171862180
6823239 73 18272366478080112432
7237137 82 18261109651827482965
7970288 3 18412256259433707166
86090 222 16629985273356639110
9709674 26 18266737072760619497

> <PUBCHEM_SHAPE_MULTIPOLES>
508.69
11.62
3.46
1.4
5.12
1.46
-0.37
-6.72
-4.03
-3.1
0.24
1.92
-0.58
-1.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
1113.056

> <PUBCHEM_SHAPE_VOLUME>
276.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$