73265386
  -OEChem-04192408033D

 33 33  0     1  0  0  0  0  0999 V2000
   -2.0167   -0.5598   -0.9087 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0272    2.1979    1.4392 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9178   -0.4093    1.8067 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7099   -0.0316   -2.7921 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6709   -1.4646    0.0102 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    1.8200   -0.2810 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4972   -2.6053    0.3836 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7990    0.2012   -0.4241 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0322   -0.3900    0.0625 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5854   -1.8112    0.1281 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9426    1.6531    0.5531 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2709    1.1307   -0.7232 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7858    0.5737    1.2432 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7423   -0.0719    0.2295 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3341    0.4783   -1.6170 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5212   -1.2469    0.8083 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1074    0.6278   -0.2190 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4389   -0.0922    0.3008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6092    2.4777    0.2684 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1822    1.9712   -1.2636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3496    1.0096    2.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4546    0.6837   -0.1291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0651    1.2320   -1.9367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8620   -1.0276    1.8250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9248   -2.1650    0.8122 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5440   -0.7699   -0.2842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4435    2.5181    2.2275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3056    0.0514    2.4055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3881   -0.0568   -3.4883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1533   -2.2136    0.3998 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7102   -0.4269    1.3066 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6356    0.9803    0.2241 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0466   -0.6140   -0.4445 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
  2 11  1  0  0  0  0
  2 27  1  0  0  0  0
  3 13  1  0  0  0  0
  3 28  1  0  0  0  0
  4 15  1  0  0  0  0
  4 29  1  0  0  0  0
  5 16  1  0  0  0  0
  5 30  1  0  0  0  0
  6 17  2  0  0  0  0
  7 10  2  0  0  0  0
  8 12  1  0  0  0  0
  8 17  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 19  1  0  0  0  0
 12 15  1  0  0  0  0
 12 20  1  0  0  0  0
 13 14  1  0  0  0  0
 13 21  1  0  0  0  0
 14 16  1  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
 16 25  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
73265386

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
27
10
58
53
45
51
60
28
25
14
16
55
38
3
44
33
24
57
48
15
2
47
50
30
54
31
36
56
6
59
42
5
46
49
20
26
23
13
22
17
52
18
35
8
43
32
34
39
21
11
19
9
41
40
7
4
37
12
29

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.56
10 -0.02
11 0.28
12 0.3
13 0.28
14 0.28
15 0.56
16 0.28
17 0.69
18 0.3
2 -0.68
26 0.37
27 0.4
28 0.4
29 0.4
3 -0.68
30 0.4
4 -0.68
5 -0.68
6 -0.57
7 -0.16
8 -0.73
9 -0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 8 donor
6 1 11 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
045DF0EA00000001

> <PUBCHEM_MMFF94_ENERGY>
38.9573

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.961

> <PUBCHEM_SHAPE_FINGERPRINT>
11127187 94 14996580498440431073
11132069 177 15051740806689305141
11578080 2 17271969238926001801
12202030 40 17895473618599370294
12251169 10 16702305684442070040
12617007 42 16298669516067887519
13024252 1 11746947468489464989
13764800 53 14405179573564728522
15375462 189 18131064982618356204
15375462 478 18201725019952158829
16945 1 17897185708311628785
18186145 218 13479134644086558357
187816 3 14418129638622748909
200 152 18410008849260123298
22112679 90 16987707064483711540
22620623 9 17240752944451281111
23402539 116 15936680519279095902
23526113 38 18043782395315485765
23557571 272 17095515218921547036
23559900 14 18115307907298494544
27216 239 12174458501654260846
2748010 2 13842256150494325981
3060560 45 16155099715993101459
3286 77 18334012825904075796
347723 3 15357688700273258957
4072396 5 17346324774164312319
465052 167 17773607207526350487
5262128 65 16226062084363552310

> <PUBCHEM_SHAPE_MULTIPOLES>
314.4
6.77
1.98
1.61
2.17
0.48
0.76
4.45
-0.94
0.99
-0.48
-0.94
-0.35
-0.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
626.975

> <PUBCHEM_SHAPE_VOLUME>
182

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$