56692817
  -OEChem-05132423103D

 40 41  0     0  0  0  0  0  0999 V2000
   -1.3766    1.3326    0.0341 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9783   -2.4003   -0.3917 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0239    0.2982    0.5997 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6688   -3.4783    0.8018 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7952    0.4106    0.1504 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0884    2.6783    0.0453 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0478    0.3218    0.1030 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3573   -1.0388    0.1509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9414   -1.1957    0.1690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7304    0.2852    0.0792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2861    0.0147    0.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0986    0.8806    0.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3180   -2.1700    0.2032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3016    2.1944   -0.6991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2395   -2.4534    0.2399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7479    2.6625   -0.6568 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6664    1.5970    0.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1525    1.6070    0.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7721   -3.5917   -0.3900 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0586    2.6419    0.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0646   -3.3241   -1.1314 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3402    2.0430    0.1244 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1260    0.6847    0.1652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5381   -2.4351    1.2422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2605   -1.9317   -0.2992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9266   -3.0568   -0.3053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6841    2.9713   -0.2378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9917    2.0621   -1.7413 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6726   -0.4804    0.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4130    1.9253   -1.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0818    2.8169    0.3746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8580    3.6078   -1.1971 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9893   -3.8815    0.6438 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2188   -4.3971   -0.8851 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8295    3.6973    0.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6955   -4.2170   -1.1529 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6202   -2.5100   -0.6545 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8607   -3.0093   -2.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    2.5389    0.1251 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7794   -0.1746    0.2048 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 15  1  0  0  0  0
  2 19  1  0  0  0  0
  3 12  2  0  0  0  0
  4 15  2  0  0  0  0
  5 18  1  0  0  0  0
  5 23  1  0  0  0  0
  6 17  2  0  0  0  0
  7 11  1  0  0  0  0
  7 17  1  0  0  0  0
  7 29  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 13  1  0  0  0  0
  9 11  2  0  0  0  0
  9 15  1  0  0  0  0
 10 12  1  0  0  0  0
 12 14  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 16  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 18  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 20 22  1  0  0  0  0
 20 35  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
 22 23  2  0  0  0  0
 22 39  1  0  0  0  0
 23 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56692817

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
42
27
40
5
39
51
56
53
48
50
37
17
35
8
20
45
55
31
47
12
36
54
23
46
24
33
44
22
29
49
43
13
58
25
34
7
11
57
18
21
32
28
41
26
14
10
15
38
9
6
2
52
16
19
30
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.08
10 -0.05
11 0.1
12 0.59
13 0.18
14 0.06
15 0.81
17 0.71
18 0.05
19 0.28
2 -0.43
20 -0.15
22 -0.15
23 -0.01
29 0.37
3 -0.57
35 0.15
39 0.15
4 -0.57
40 0.15
5 -0.28
6 -0.57
7 -0.49
8 -0.18
9 -0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 16 hydrophobe
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 donor
5 1 8 9 10 11 rings
5 5 18 20 22 23 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>
23

> <PUBCHEM_CONFORMER_ID>
0361105100000001

> <PUBCHEM_MMFF94_ENERGY>
42.4733

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.597

> <PUBCHEM_SHAPE_FINGERPRINT>
10050765 1 18410854318680048727
10616163 171 18193560197624442954
1100329 8 17404590974189864952
11578080 2 16879328040341384631
12107183 9 18189039937739765144
12173636 292 18051407667404532996
12769317 202 18341603785568597505
13140716 1 18334859360032818323
13402501 40 18411987940800881326
13540713 4 18262813882472061715
138480 1 18051696538642513854
14466204 15 18411696616699594800
14713325 29 18262801907965921683
14790565 3 18337112387996270228
15006816 218 18413112762401907086
15042514 8 17831303070560395323
15196674 1 18338234976778207136
15664445 248 17696479477103803095
15927050 60 18411699902481685151
167882 2 18339359665029583574
17093844 170 18411703171510284508
17980427 26 17970891281839336087
20554085 129 17987775480799664408
20642791 35 18267588996508965126
21033648 29 17024595474550567957
21279426 13 18341056237683936806
22182313 1 18263101992825085011
23402539 116 18271240637627812212
23558518 356 18115310102164037019
23559900 14 18270401577512766022
266924 87 18268147552505484433
3298306 158 18342179981490888062
335352 9 18409727340435559348
3411729 13 18261952955528057114
350125 39 18266180720009041545
38695281 34 18272647931022901799
4214541 1 18265614462746478240
5104073 3 18265330784530673360
5265222 85 18121512503707971116
532947 4 18340209596255566566
5385378 56 18341059527470799009
559249 180 18336540608143372432
56616090 46 18408044013533868932
59755656 215 18338801104960065492
6138700 20 18411985724597866854
7364860 26 18341051800597922615
9709674 26 18269845383743017158
9981440 41 18337389439045630539

> <PUBCHEM_SHAPE_MULTIPOLES>
442.85
10.97
4.64
0.76
1.25
3.59
-0.08
-9.99
-0.79
-2.07
-0.61
0.1
0.21
1.7

> <PUBCHEM_SHAPE_SELFOVERLAP>
921.173

> <PUBCHEM_SHAPE_VOLUME>
253.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$