445569
  -OEChem-04262413593D

 30 30  0     1  0  0  0  0  0999 V2000
   -0.0034    0.6906   -0.1284 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5885   -1.8223   -1.4561 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3430   -3.2413   -0.0604 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4882    0.8076    1.7147 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2524   -0.8515    0.3415 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0064    1.7908   -0.1886 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4574    1.4609    0.0096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7249    2.3538   -1.1723 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9246   -0.2744    0.3857 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5083   -1.6900   -0.0353 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9195   -1.9764    0.4337 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8805   -0.8796   -0.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3377    0.5061    0.3345 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3064    0.1023   -0.1361 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7262    1.4816    0.3521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1582    1.5418   -0.3685 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9271   -0.2191    1.4829 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1859   -2.4418    0.3835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9397   -2.0268    1.5294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0315   -0.9679   -1.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8615   -1.0585    0.4321 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3351    0.0859   -1.2323 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0307    2.2585    0.0220 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8057    1.5207    1.4438 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1108   -1.0767   -1.8569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7101   -3.9075    0.2574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3152    1.7565    1.8382 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0893   -0.6972   -0.1281 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6575    1.2183    0.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0126    2.1327   -0.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 13  1  0  0  0  0
  2 10  1  0  0  0  0
  2 25  1  0  0  0  0
  3 11  1  0  0  0  0
  3 26  1  0  0  0  0
  4 13  1  0  0  0  0
  4 27  1  0  0  0  0
  5 14  1  0  0  0  0
  5 28  1  0  0  0  0
  6 15  1  0  0  0  0
  6 29  1  0  0  0  0
  7 16  1  0  0  0  0
  7 30  1  0  0  0  0
  8 16  2  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 17  1  0  0  0  0
 10 11  1  0  0  0  0
 10 18  1  0  0  0  0
 11 12  1  0  0  0  0
 11 19  1  0  0  0  0
 12 13  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
 15 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
445569

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
21
13
17
10
8
18
2
19
12
4
14
20
16
15
11
3
6
9
5
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.56
10 0.28
11 0.28
13 0.62
14 0.28
15 0.28
16 0.66
2 -0.68
25 0.4
26 0.4
27 0.4
28 0.4
29 0.4
3 -0.68
30 0.5
4 -0.68
5 -0.68
6 -0.68
7 -0.65
8 -0.57
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
15
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 6 donor
1 7 acceptor
1 8 acceptor
3 7 8 16 anion
6 1 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
0006CC8100000001

> <PUBCHEM_MMFF94_ENERGY>
35.0079

> <PUBCHEM_FEATURE_SELFOVERLAP>
76.258

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18121214286125424199
10871710 139 17539706002531138604
12423570 1 13299754042057439403
13024252 1 16589137406465531995
13380535 76 18341890749428882479
14614273 12 18340490066025021191
14648413 74 17470159263717545725
14817 1 16663219124343592331
15490181 7 18334861567324066490
15490181 8 18058180439993705570
15775835 57 18408888447033122120
15852999 172 18200019651811191774
16945 1 18265325299414057563
18186145 218 18271244894029917240
20510252 161 18270122434265077219
20871998 184 18269000958338228847
21028194 46 18341328911977297464
21296965 12 18411138043322518524
21501502 16 18410287047430183106
21524375 3 18340759356200605602
21947302 44 18058457504039048830
220403 375 18337101281052112982
23402539 116 18267293408517633367
23419403 2 16842182380005377515
23557571 272 18126016098465003910
23559900 14 18272653412487666014
25 1 18198904716839876236
2748010 2 18264787488210207167
58051976 378 18196641913741913597
69090 78 18336257981508881681
7364860 26 17761206614302549983
81228 2 18192429899106671539

> <PUBCHEM_SHAPE_MULTIPOLES>
282.32
4.76
2.85
0.96
3.65
1.14
-0.04
-3.03
-0.07
-1.22
0.53
-0.26
-0.09
0.27

> <PUBCHEM_SHAPE_SELFOVERLAP>
575.574

> <PUBCHEM_SHAPE_VOLUME>
161.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$