69716139
  -OEChem-04252407303D

 33 36  0     0  0  0  0  0  0999 V2000
    1.0586    2.6696    0.4498 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4783   -1.1780    0.9909 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0081    1.0871   -0.0741 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6753   -1.6701    0.0046 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0739    0.2688   -0.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2139    0.5246   -0.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9055   -1.1274    0.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3778   -0.8344   -0.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3631    0.7963   -0.0189 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3019    1.4658   -0.1319 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6588   -1.4913   -0.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0325   -1.9446    0.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4842   -0.0304    0.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3182   -1.4067    0.0676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5769    2.2771   -0.0604 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5751    1.4284   -0.6512 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2676   -2.3938   -0.8879 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1513    2.6903   -0.3703 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5427   -2.6518   -0.3310 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1889    3.4089    0.3003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6226   -1.8884    0.8106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9167   -3.0262    0.0900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4885    0.3838    0.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1830   -2.0621    0.1047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1102    2.7540    0.8080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1491    2.6981   -0.9765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6404    2.5393   -0.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0448    0.6209   -1.1930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8489   -2.8155   -1.7909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1413    3.0356   -0.6307 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3082   -3.3111   -0.7137 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1532    4.4059    0.7143 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3844   -1.7458    1.5631 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 20  1  0  0  0  0
  2 11  1  0  0  0  0
  2 21  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  2  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7 12  2  0  0  0  0
  8 11  1  0  0  0  0
  9 13  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  2  0  0  0  0
 11 17  2  0  0  0  0
 12 14  1  0  0  0  0
 12 22  1  0  0  0  0
 13 14  2  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 18  1  0  0  0  0
 16 28  1  0  0  0  0
 17 19  1  0  0  0  0
 17 29  1  0  0  0  0
 18 20  2  0  0  0  0
 18 30  1  0  0  0  0
 19 21  2  0  0  0  0
 19 31  1  0  0  0  0
 20 32  1  0  0  0  0
 21 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69716139

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
5
6
10
3
8
9
4
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.28
10 0.09
11 0.09
12 -0.15
13 -0.15
14 -0.15
15 0.14
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.28
20 -0.01
21 -0.01
22 0.15
23 0.15
24 0.15
28 0.15
29 0.15
3 -0.62
30 0.15
31 0.15
32 0.15
33 0.15
4 -0.62
5 0.31
6 0.36
7 0.31
8 0.36
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0427C8AB00000001

> <PUBCHEM_MMFF94_ENERGY>
48.2703

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.649

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 18267023856249057182
10616163 171 18121782991477661207
10967382 1 18338799043048611437
1100329 8 18123474882317442657
11578080 2 17241306007046862062
11680986 33 18262245520321575827
116883 192 18053667971416916548
11963148 33 17685771719908624827
12173636 292 17689715685127787292
12403259 226 18335135350388675605
12422481 6 18192403382669806456
12553582 1 18123202207491104078
12592029 89 18265899249068705664
12633257 1 18268437832744874473
12644460 14 18337684099608492667
12788726 201 17757561750732105050
12839892 36 18051395564202647234
13009979 54 17773611433161967594
13140716 1 18336552633898794425
138480 1 18411138000721011540
14022347 108 17977676307321182322
14181834 199 18334301959076331964
14223421 5 18264492952253682731
14790565 3 17403187997558979580
14866123 147 16538205408043100179
14955137 171 17906762231446203723
15042514 8 17688869735842844130
15442244 35 18410856516938133961
15475509 35 17167869642945306059
15475509 8 17411083659065701109
15502722 9 18338237171026356462
15536298 74 18411701006081811223
15927050 60 17980200018179096806
16945 1 18195521730135653483
17492 89 18410855490710787507
17804303 29 18335425600031005663
19591789 44 17474672131557092035
20028762 73 16686555451005572495
20600515 1 18054507998290169664
20645477 70 18336822082861944895
20691752 17 17095241414819535149
20905425 154 18411990173371570068
21033648 29 17487594369675178019
21267235 1 18337963294353766259
21501502 16 18411138056523885895
21524375 3 17911246331737609132
221490 88 18336273409073827867
22182313 1 17895179022719091005
2334 1 18409449223790743623
23366157 5 18113901593403212580
23402539 116 18052808161766873846
23419403 2 17969478490653376390
23557571 272 17911238309271645278
23558518 356 18260837020588854297
23559900 14 18412819170921404403
2748010 2 18334011713955776815
3091708 16 9575725373209652802
335352 9 18193839241501795957
350125 39 18408890603470617109
43471831 8 18121215651956542850
4409770 3 17249193718781134212
5104073 3 18336554884799313739
5902787 121 18262513689405356882
59755656 215 18263363744921257685
6138700 20 18410301341772460460
7364860 26 18411983598055857054
81228 2 17765726715209979258
9709674 26 18336548304382291083
9981440 41 17977097191079035680

> <PUBCHEM_SHAPE_MULTIPOLES>
410.47
7.77
3.84
0.75
5.31
1.77
-0.01
-1.5
-0.14
-3.77
0.03
-0.4
-0.13
-0.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
935.979

> <PUBCHEM_SHAPE_VOLUME>
215.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$