5489120
  -OEChem-03252321213D

 41 45  0     1  0  0  0  0  0999 V2000
    1.3769    0.9825    1.2705 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0675    1.2150    0.2262 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2388    3.1442   -0.3489 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8014   -0.5121    0.6177 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0922   -1.5725    0.4675 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8621    0.3038    0.6565 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9845    0.4875   -0.3747 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4836   -0.9453   -0.7332 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0446    1.5059    0.9654 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4369   -0.3569    1.9322 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1975   -0.5788    0.0906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5253    1.3174   -1.5857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3752   -1.8612   -1.3480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1841   -1.6635    1.6157 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0051   -1.6268   -0.7910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9646    2.6660   -1.1373 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2115    2.4792   -0.2055 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4416   -0.1759    0.5316 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1393   -2.3460   -1.1667 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5714   -0.8800    0.1840 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4095   -1.9830   -0.6678 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5383    0.4007   -0.1990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3017   -0.8640   -1.4601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3155    2.0815    1.8256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1245    0.3390    2.4299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6454   -0.5744    2.6614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3787    1.5036   -2.2494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7689    0.7891   -2.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3321   -1.6560   -2.4257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6454   -2.9187   -1.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4672   -2.4776    1.4574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7697   -1.9527    2.4959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4345   -2.5037    0.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7151    3.2844   -0.6361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6216    3.2195   -2.0189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7007    1.9581    0.7333 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0571   -3.1805   -1.8578 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2790   -2.5594   -0.9762 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9937    1.3442   -0.3062 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7311   -0.0375   -1.1833 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4954    0.6011    0.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 18  1  0  0  0  0
  2  7  1  0  0  0  0
  2 36  1  0  0  0  0
  3 17  2  0  0  0  0
  4 20  1  0  0  0  0
  4 22  1  0  0  0  0
  5  8  1  0  0  0  0
  5 14  1  0  0  0  0
  5 33  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 23  1  0  0  0  0
  9 17  1  0  0  0  0
  9 24  1  0  0  0  0
 10 14  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 15  2  0  0  0  0
 11 18  1  0  0  0  0
 12 16  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 15  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 19 37  1  0  0  0  0
 20 21  1  0  0  0  0
 21 38  1  0  0  0  0
 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5489120

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.36
11 -0.14
13 0.14
14 0.27
15 -0.14
16 0.06
17 0.45
18 0.08
19 -0.15
2 -0.68
20 0.08
21 -0.15
22 0.28
3 -0.57
33 0.36
36 0.4
37 0.15
38 0.15
4 -0.36
5 -0.9
6 0.14
7 0.28
8 0.27
9 0.34

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
0053C1E000000001

> <PUBCHEM_MMFF94_ENERGY>
85.2305

> <PUBCHEM_FEATURE_SELFOVERLAP>
63.027

> <PUBCHEM_SHAPE_FINGERPRINT>
10863032 1 17773589421702345463
10948715 1 17903351507558846685
11132069 177 18060411422507251402
11961588 58 17387384905805340069
12035758 1 18335707105120110121
12403814 3 18410852170478755154
12423570 1 13195338533984363323
12592029 89 17469614360994662457
13024252 1 17022905605843375339
13027679 85 17917142896501184745
13140716 1 18411974784614531272
13172582 1 18200879581552208818
13299463 15 17841981200701854918
141345 1 10970799096696260739
14142880 1 18200879461261489480
144361 1 18268974539962521883
14817 1 11375338651875994443
14955137 171 17913239664835629962
15309172 13 17917715699299896266
16945 1 17916288597546935447
17357779 13 18199728367239973543
17492 54 18268686381963990796
19591789 44 16968868247159829170
19868273 325 18408323271964543815
21029758 27 18337113491865655654
2334 1 18125707118401652328
23419403 2 14826189241519061222
23493267 7 18116708522182696378
23557571 272 18262247620745044030
23559900 14 18049994503507042546
238 59 16389276566613820604
25 1 16177929511090295548
2748010 2 18270379681552810336
576247 118 18116742714195923611
5845 1 10731590227114399665
81228 2 18119827810442041664

> <PUBCHEM_SHAPE_MULTIPOLES>
424.29
4.77
2.97
1.49
4.28
1.41
0.22
-0.98
0.33
-0.16
-0.97
-0.73
-0.23
0.7

> <PUBCHEM_SHAPE_SELFOVERLAP>
964.193

> <PUBCHEM_SHAPE_VOLUME>
218.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$