53323792
  -OEChem-04182412363D

 33 35  0     0  0  0  0  0  0999 V2000
   -0.8605   -2.3824   -0.4563 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6924    2.7316    0.8478 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3197   -0.8679    0.1873 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4244   -0.6544   -0.1519 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0751   -0.3065    0.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6513    0.6799    0.1863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0551   -1.2087   -0.1575 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5457   -0.2515   -0.0864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1694    0.9701    0.5288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5245    1.5569    0.5448 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7242   -0.7167    0.4967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5042   -1.4790   -0.4901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9537    1.1926    0.1870 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5803    0.8404   -0.9536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8019   -0.9659   -0.4886 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9375   -0.0900    0.2127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0262    0.3672   -0.1508 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7155   -1.8848    1.4283 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7936    1.4672   -1.2377 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9722    1.0020   -0.6546 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3479   -1.8750    0.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6246    1.6475    0.8284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3567   -2.5220   -0.7575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1525    2.2287    0.4471 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6904    1.2098   -1.4556 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8653   -0.4403    0.6572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6385   -1.6070   -0.7513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0373    0.7642   -0.1505 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0086   -1.7206    2.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4428   -2.7992    0.8913 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6990   -2.0501    1.8819 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8223    2.3122   -1.9195 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9171    1.4888   -0.8776 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2 10  2  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 21  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 12  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  6 13  2  0  0  0  0
  8 11  1  0  0  0  0
  8 14  2  0  0  0  0
  9 10  1  0  0  0  0
  9 22  1  0  0  0  0
 11 16  2  0  0  0  0
 11 18  1  0  0  0  0
 12 15  1  0  0  0  0
 12 23  1  0  0  0  0
 13 17  1  0  0  0  0
 13 24  1  0  0  0  0
 14 19  1  0  0  0  0
 14 25  1  0  0  0  0
 15 17  2  0  0  0  0
 15 27  1  0  0  0  0
 16 20  1  0  0  0  0
 16 26  1  0  0  0  0
 17 28  1  0  0  0  0
 18 29  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
 19 20  2  0  0  0  0
 19 32  1  0  0  0  0
 20 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53323792

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.57
10 0.47
11 -0.14
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.14
19 -0.15
2 -0.57
20 -0.15
21 0.4
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
3 -0.6
32 0.15
33 0.15
4 0.09
5 0.11
6 0.09
7 0.47
8 0.1
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
3

> <PUBCHEM_CONFORMER_ID>
032DA81000000002

> <PUBCHEM_MMFF94_ENERGY>
71.0689

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.542

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18411975867273265655
10498660 4 18342742900963059941
10759866 29 18334298686448623102
10906281 52 18270975557458609419
12107183 9 17686614641656887352
12236239 1 18334293167310009674
12390115 104 17487635034958409977
12403814 3 17967811639768667389
12788726 201 18201165377197629817
13167823 11 18334574620616945522
13533116 47 18187078421548586970
13583140 156 17531258278379002481
13862211 1 18272081730349092231
14386348 63 16487258776792171452
14739800 52 18270949267985572440
14790565 3 18199479774981825921
15196674 1 18411419501008551063
15342168 16 16951703556701185044
16752209 62 18272368654995391962
17349148 13 18410571760501024622
17492 89 18337391535079821978
1813 80 17606962790174921930
18681886 176 18343582975987730020
200 152 18335138708657338517
20511986 3 18335404794903520780
20645477 70 17676764293341467306
20715895 44 17974560296037826061
21033648 29 16009016324139708501
21267235 1 18411145752704684991
2297311 6 17989498423830592444
23175994 123 15985105236586743483
23402539 116 18272083911564263653
23557571 272 17417537925533485856
23558518 356 17979924809026947115
23559900 14 18059583438622082718
2838139 119 17315618622699467029
3004659 81 18408885105785845174
312423 11 18263092045601420322
335352 9 18271520988535940287
34797466 226 17203333363553922396
3545911 37 18261114084481223030
4340502 62 16950287304041265539
474 4 17677056853770979228
5104073 3 18409167705521502040
537710 114 18411983572033066529
6034566 193 16302919222998808716
67856867 119 18335415811964315208
7164475 11 18338514128024623372
9709674 26 18341622494625649446

> <PUBCHEM_SHAPE_MULTIPOLES>
394.87
11.07
2.09
0.97
2.07
0.09
0.03
0.26
-1.18
-0.26
0.26
0.63
0.05
-1.85

> <PUBCHEM_SHAPE_SELFOVERLAP>
875.203

> <PUBCHEM_SHAPE_VOLUME>
210.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$