5281614
  -OEChem-07012623213D

 31 33  0     0  0  0  0  0  0999 V2000
   -0.5692   -0.7563    0.1221 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6458    2.7213   -0.0118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1177    3.0029   -0.1517 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8887   -2.7210    0.0057 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4771   -0.7346   -2.0240 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7181   -0.9056    0.4564 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2474    0.3635    0.1177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5178    0.6811   -0.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9262   -0.5768    0.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6804    0.0303    0.2030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1957    1.6305    0.0232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6559    1.8729   -0.0657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9075    0.8034   -0.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7219   -1.7226    0.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4145   -0.1978   -0.9612 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3036   -0.0571    1.4481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1098   -1.6047   -0.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7012   -0.3441   -0.1042 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7710   -0.5127   -0.8806 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6600   -0.3724    1.5288 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3937   -0.6001    0.3645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3860    1.7759   -0.1956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2634   -2.7057    0.1358 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9365   -0.1324   -1.9364 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7449    0.1175    2.3644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7818   -0.2424   -0.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1394   -0.4387    2.5017 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5689    2.4278    0.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8224   -2.4547   -0.0542 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2643   -1.2665   -1.8245 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1615   -0.6940   -0.3809 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2 11  1  0  0  0  0
  2 28  1  0  0  0  0
  3 12  2  0  0  0  0
  4 17  1  0  0  0  0
  4 29  1  0  0  0  0
  5 19  1  0  0  0  0
  5 30  1  0  0  0  0
  6 21  1  0  0  0  0
  6 31  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
  8  9  2  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 13 18  2  0  0  0  0
 13 22  1  0  0  0  0
 14 17  2  0  0  0  0
 14 23  1  0  0  0  0
 15 19  1  0  0  0  0
 15 24  1  0  0  0  0
 16 20  2  0  0  0  0
 16 25  1  0  0  0  0
 17 18  1  0  0  0  0
 18 26  1  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 20 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5281614

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.16
10 0.03
11 0.09
12 0.47
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.08
18 -0.15
19 0.08
2 -0.53
20 -0.15
21 0.08
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.45
29 0.45
3 -0.57
30 0.45
31 0.45
4 -0.53
5 -0.53
6 -0.53
7 0.05
8 0.09
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 donor
1 3 acceptor
1 4 donor
1 5 donor
1 6 donor
6 1 7 8 9 11 12 rings
6 10 15 16 19 20 21 rings
6 8 9 13 14 17 18 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>
211

> <PUBCHEM_CONFORMER_ID>
0050974E00000001

> <PUBCHEM_MMFF94_ENERGY>
63.3231

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.705

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18197191691463025650
11046707 91 18409165524084290187
11370993 144 16916795041429104491
11543360 7 15574712534293567507
11552529 35 14619643787438718685
11796584 16 18053666872396607318
12236239 1 17676205732828356282
12363563 72 18338520845390468915
12553582 1 18335422383079402043
12788726 201 18187641337300532121
13140716 1 18339079393340139273
13288520 33 18410009940308579395
13862211 1 18410289242354007383
14386348 63 17917992754818192534
14790565 3 17763186834971878929
15196674 1 18337951294098693961
15961568 22 18336260267091762604
16752209 62 18261386724325207555
16945 1 18409726227938926049
17138139 8 17532082985083390723
17349148 13 17385719171601143218
17492 89 17907293605117387543
17804303 29 18412823599249003441
1813 80 18412549841927571013
18222031 100 18270677688170113671
19141452 34 17775002427494233167
193927 3 18341338906756936155
19862831 5 17530686498194398818
200 152 16588022381663776488
20028762 73 18057885956073817583
20374829 77 18410572903236631871
20871999 31 18337117786637799036
21033648 29 17131255892312039915
21033650 10 18046089085349049940
21065201 7 18341891827797866298
21267235 1 18335986445693298475
21728266 224 18188759570664201938
2297311 6 18412833473088575574
23175994 123 17346881152422268889
23366157 5 17897725602754440013
23402539 116 18408315575399129671
23557571 272 18272649000812649592
23559900 14 18413386519095611444
3004659 81 18040430018584867655
314173 85 18272092703678835857
335352 9 18409726267052334141
465052 167 18266466588748397503
474 4 17023763350005520324
5104073 3 18341336712149552321
573450 72 18187920621695786632
602551 16 18412824668690624378
67856867 119 18187367683775908276
7364860 26 18126285491440728585
7495541 125 18202279217511116160
77492 1 17531530876096207384
7970288 3 18337387253029349179
9709674 26 18199470952612142918

> <PUBCHEM_SHAPE_MULTIPOLES>
396.95
10.64
2.28
1.08
3.76
1.07
-0.1
-6.17
-0.53
-2.96
-0.07
1.72
-0.2
0.22

> <PUBCHEM_SHAPE_SELFOVERLAP>
888.737

> <PUBCHEM_SHAPE_VOLUME>
209.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
