4668743
  -OEChem-04252408113D

 44 46  0     0  0  0  0  0  0999 V2000
   -2.2615    1.0490   -1.9650 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0881   -2.2309   -0.3444 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1889   -1.9548    0.6729 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8132   -1.7201   -0.4414 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7624    0.2620    1.0380 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7154   -0.7903   -0.4911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7945    0.4642   -1.1278 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1700   -0.0398    0.5813 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0583    0.0055    1.6242 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6394   -0.3268    0.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5277   -1.1705    0.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5894   -0.0590    0.1929 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3207    1.2820   -0.1752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1740   -1.4065   -0.2536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3012    1.1005   -0.5300 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3327    1.3039   -1.1804 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5411    0.9124   -0.6115 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9003   -0.7476    0.5945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4730   -3.1433   -0.5435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3943    0.0131    1.3390 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4742    1.2269   -1.1648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8127    2.3297   -0.0948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8937    1.2415    1.7696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6047    2.3989    1.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9708   -0.8465   -0.1350 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1137   -0.2825    1.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2488    0.7999    2.3536 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0217   -0.9460    2.1654 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6284   -2.1287    0.5607 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4954    2.0988    0.5346 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3995    1.5163   -0.7205 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2845    2.2702   -1.6790 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3862    1.5875   -0.7065 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4707    1.2329    1.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3280   -3.7253   -0.9006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2032   -3.5164    0.4493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6507   -3.2928   -1.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6406   -0.8822    1.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3157    0.4390   -1.9081 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5650    2.1805   -1.6944 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4217    1.0314   -0.6527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5961    3.2475   -0.6369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5131    1.2942    2.6602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9951    3.3561    1.3847 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 15  1  0  0  0  0
  2 14  2  0  0  0  0
  3 18  2  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 19  1  0  0  0  0
  5  9  1  0  0  0  0
  5 18  1  0  0  0  0
  5 34  1  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  0  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  2  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 29  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 20  2  0  0  0  0
 13 21  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 15 22  2  0  0  0  0
 16 17  2  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 20 23  1  0  0  0  0
 20 38  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 22 24  1  0  0  0  0
 22 42  1  0  0  0  0
 23 24  2  0  0  0  0
 23 43  1  0  0  0  0
 24 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4668743

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.2
10 0.09
11 -0.15
12 0.09
14 0.54
15 0.1
16 -0.15
17 -0.15
18 0.54
19 0.3
2 -0.57
20 -0.15
22 -0.15
23 -0.15
24 -0.15
29 0.15
3 -0.57
32 0.15
33 0.15
34 0.37
38 0.15
4 -0.48
42 0.15
43 0.15
44 0.15
5 -0.73
6 0.12
7 0.1
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 21 hydrophobe
1 3 acceptor
1 5 donor
6 12 15 20 22 23 24 rings
6 6 7 10 11 16 17 rings
7 1 4 6 7 12 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
2

> <PUBCHEM_CONFORMER_ID>
00473D470000000F

> <PUBCHEM_MMFF94_ENERGY>
80.9966

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.537

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18259990353269562785
10906281 52 18041010561531461394
11273773 42 17750812124265165908
11370993 144 18269834216326926611
12166972 35 13038607587813646347
12390115 104 18272373065910980650
12596602 18 17676207935804292648
12616971 3 17749657542471176666
12633257 1 18412830196429773713
13009979 54 18048598411154338143
13140716 1 17976819010727764875
13583140 156 16845564344591811735
13994607 96 17418371394328963689
14251751 18 11818995188750890400
14787075 74 17676763241174472584
14790565 3 18262521506873362140
14849402 71 18115598191928902228
14856354 85 18411703218274734236
15183329 4 13758077390174780224
15209294 21 18343297042217885235
1601671 61 18412823586733340528
16110190 28 18261392209209622978
17349148 13 10807931591879997998
1813 80 16805611317500661046
19377110 9 17095250224266951452
200 152 8430312467636270910
20567600 75 17274830172828993046
20775438 99 7849007138658991489
21033648 29 18195826076520642905
21637258 2 14273751650573444817
21756936 100 18060132137436256420
22393880 68 10447640258641301499
23379529 103 10954903285538197561
23402539 116 9727637223886474794
23522609 53 18188226359507904412
25147074 1 18115315612311152940
2838139 119 15841548539861117913
350125 39 18335977662015432957
4015057 19 11383817312550904150
4098825 35 13973970874749554709
4280585 95 8430310204082978539
5104073 3 18336813231045157370
531348 171 12607413156352399712
6328613 192 18413394233099487728
7226269 152 17917716785873998496

> <PUBCHEM_SHAPE_MULTIPOLES>
476.06
14.79
2.51
1.5
26.44
1.07
-0.08
-7.02
-3.88
-2.66
0.29
-0.47
-0.53
-1.63

> <PUBCHEM_SHAPE_SELFOVERLAP>
1005.659

> <PUBCHEM_SHAPE_VOLUME>
267.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$