5319860
  -OEChem-04182422263D

 50 51  0     1  0  0  0  0  0999 V2000
   -2.9240   -1.8103    0.1916 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7566   -0.9996    0.0624 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0284    0.4274    1.2078 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7550   -3.8920   -0.7555 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2860    4.5458   -0.3502 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2367   -0.9720    1.8259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6610   -1.0851    0.1056 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0143   -0.8581    0.7945 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6245   -0.7459    0.9089 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6813    0.5365    0.7136 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8149   -2.5520   -0.2191 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7976    0.6861    1.4636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2513   -2.8780   -0.3077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7460    1.2360   -0.6427 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342    1.7935    0.4999 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0820   -3.5300   -0.3819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1998    2.4313   -0.9662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5711    0.5320   -1.6982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4921    2.6921    0.8769 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1021    1.8029   -0.8502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3209    3.3369   -0.1574 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9726   -0.8178    0.6420 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9551   -0.3882   -0.3990 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7753   -0.8945   -1.7995 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9529    0.4076    0.0281 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0563    0.9957   -0.7931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6408   -0.5779   -0.8653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9594   -1.1414    1.8554 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6858   -1.4422    1.7575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1982    1.1566    1.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8004    0.9058    1.8396 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1491    0.7525    2.3485 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1477   -3.3538   -0.3095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2200   -4.5506   -0.5957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4080    1.3229    1.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4038    2.8467   -1.9526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7143    1.1457   -2.5945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5677    0.2868   -1.3181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0780   -0.3908   -2.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8783    2.7482    1.8893 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8274    0.9384   -1.4566 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1877    1.8200   -0.7234 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8556    2.6974   -1.4316 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6970   -0.8522   -2.3855 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4645   -1.9451   -1.7893 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0091   -0.3134   -2.3218 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9886    0.6987    1.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0973    2.0771   -0.6273 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9336    0.8359   -1.8664 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0158    0.5680   -0.4868 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 13  1  0  0  0  0
  2  9  1  0  0  0  0
  2 22  1  0  0  0  0
  3 10  1  0  0  0  0
  3 35  1  0  0  0  0
  4 13  2  0  0  0  0
  5 21  2  0  0  0  0
  6 22  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  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
  9 12  1  0  0  0  0
  9 29  1  0  0  0  0
 10 14  1  0  0  0  0
 10 30  1  0  0  0  0
 11 13  1  0  0  0  0
 11 16  2  0  0  0  0
 12 15  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 21  1  0  0  0  0
 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 21  1  0  0  0  0
 19 40  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 44  1  0  0  0  0
 24 45  1  0  0  0  0
 24 46  1  0  0  0  0
 25 26  1  0  0  0  0
 25 47  1  0  0  0  0
 26 48  1  0  0  0  0
 26 49  1  0  0  0  0
 26 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5319860

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.43
10 0.42
11 -0.12
12 0.14
13 0.71
14 -0.28
15 -0.28
16 -0.3
17 -0.14
18 0.14
19 -0.14
2 -0.43
20 0.14
21 0.54
22 0.71
23 -0.12
24 0.14
25 -0.29
26 0.14
3 -0.68
33 0.15
34 0.15
35 0.4
36 0.15
4 -0.57
40 0.15
47 0.15
5 -0.57
6 -0.57
7 0.14
8 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 24 hydrophobe
1 26 hydrophobe
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
1 6 acceptor
5 1 7 8 11 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
3

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
13

> <PUBCHEM_CONFORMER_ID>
00512CB400000001

> <PUBCHEM_MMFF94_ENERGY>
89.5433

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.597

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18410573981305084678
10759866 29 18041275453275380706
10906281 52 18191589649539300865
11014199 57 17691970779440013386
11640471 11 17749399105229562662
11961588 58 17386548207758581133
12054548 360 18337106877436697824
12173636 292 18193556658081196612
12553582 1 18410288125139764617
12788726 201 18341322297754483568
13140716 1 18410008879483228395
13583140 156 17095806499529913016
13911987 19 18335690616687770405
14081887 123 18339348739228933776
14251757 5 18410855464655231372
14790565 3 18269004089385913801
16752209 62 18266168431769822192
16945 1 18339635629631604603
17357779 13 18057869424058048319
17492 54 18189875588135860421
19319366 153 17821722814951067323
20101258 96 17974300012028814307
20511986 3 17677033691112792944
20600515 1 18058753384146523224
20775438 99 17406223040672429919
20871999 31 18341895246560568558
20905425 154 18051415368122730116
22182313 1 18055051405841558272
22907989 373 18334854974570359781
2334 1 18194394718006393747
23419403 2 17416393471399248616
23557571 272 18341902943584743534
23558518 356 17686615741242322515
23559900 14 17695340765356819827
255183 451 17550109607196741590
2748010 2 18268416001151503819
2818148 4 18048613795610647543
350125 39 18339646771230788771
70251023 43 17905889532435989763
9981440 41 17976808805657902419

> <PUBCHEM_SHAPE_MULTIPOLES>
499.85
8.04
4.52
1.37
11.52
0.22
-0.05
0.43
-1.99
-4.24
-0.91
0.21
0.08
-0.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
1040.193

> <PUBCHEM_SHAPE_VOLUME>
283

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$