73384
  -OEChem-04262419083D

 35 38  0     1  0  0  0  0  0999 V2000
    0.4540   -2.9959   -1.3963 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1878   -1.7678    0.8179 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6641    2.5148   -0.7772 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7143    0.9798    1.2829 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6824    2.2551    0.8327 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1021   -2.1041   -0.4241 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1656   -0.6655   -1.0145 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8252   -2.0596    0.8153 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1410   -0.0953   -0.5147 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6881   -0.8773    0.5074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4932   -2.6256   -0.0858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3894    0.0900   -0.5467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3056   -0.4857    0.3457 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8036    1.0404   -0.9596 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8782   -0.5257    1.1257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6385    1.3931   -1.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0082    1.3985   -0.3496 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5401    0.6223    0.6896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3971    0.2455    0.8237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7408    2.1166   -0.5448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6140    1.5463    0.3769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1586   -0.7104   -2.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4241   -2.9710    0.9096 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2800   -1.8685    1.7453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0979   -2.7739   -0.9915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4198   -3.6140    0.3840 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3945    1.6352   -1.7698 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3405   -2.6740   -1.6325 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2816   -1.1380    1.9262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9740    1.8616   -1.7255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0873   -0.2057    1.5326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9028    3.1265   -0.9121 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1547    2.9255   -1.4968 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9291    0.3320    1.9759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6780    3.1344    0.4169 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 28  1  0  0  0  0
  2 11  1  0  0  0  0
  2 13  1  0  0  0  0
  3 17  1  0  0  0  0
  3 33  1  0  0  0  0
  4 18  1  0  0  0  0
  4 34  1  0  0  0  0
  5 21  1  0  0  0  0
  5 35  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  2  0  0  0  0
 10 15  2  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 13  2  0  0  0  0
 12 16  1  0  0  0  0
 13 19  1  0  0  0  0
 14 17  1  0  0  0  0
 14 27  1  0  0  0  0
 15 18  1  0  0  0  0
 15 29  1  0  0  0  0
 16 20  2  0  0  0  0
 16 30  1  0  0  0  0
 17 18  2  0  0  0  0
 19 21  2  0  0  0  0
 19 31  1  0  0  0  0
 20 21  1  0  0  0  0
 20 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
73384

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.68
10 -0.14
11 0.28
12 -0.14
13 0.08
14 -0.15
15 -0.15
16 -0.15
17 0.08
18 0.08
19 -0.15
2 -0.36
20 -0.15
21 0.08
27 0.15
28 0.4
29 0.15
3 -0.53
30 0.15
31 0.15
32 0.15
33 0.45
34 0.45
35 0.45
4 -0.53
5 -0.53
6 0.28
7 0.29
8 0.14
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.6

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
115

> <PUBCHEM_CONFORMER_ID>
00011EA800000001

> <PUBCHEM_MMFF94_ENERGY>
67.276

> <PUBCHEM_FEATURE_SELFOVERLAP>
51.084

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 17843710930092705307
10948715 1 18411703179467216403
11640471 11 17558809733642649765
12035758 1 18122902028264583802
12173636 292 18271238451557744534
12251169 10 18113334193552553120
12382932 28 18334583425526541217
12390115 104 18266475358960716284
12633257 1 17894628119489753209
12788726 201 17977948213184610558
13140716 1 18334297547844264328
13583140 156 16733249175800414509
13965767 371 18189895322841302120
14142880 1 18337662139609616973
14787075 74 16813776591401381314
15209294 21 18337382829512694952
15295992 7 18060124458261455200
15342168 16 18340773637584517457
15534591 1 18201712981158756887
16945 1 18114175307094853806
1741750 31 18342737437875221384
18981168 100 18129683918583288403
19862831 5 12031790266321547920
20157964 124 18121776124643080965
20361792 2 11746944182770541571
20510252 161 18196663005846093835
20715895 44 17828474774793815949
20871999 31 10159706784925433107
21452121 103 18120938309255744977
21524375 3 18412256250911519255
21731228 192 18409164394128193635
21756936 100 18270398416606844364
22149856 69 18122375423310677201
23419403 2 15968445126780362626
23558518 356 18409724092781666894
23559900 14 18267317429868618023
2748010 2 17683796618897964711
4340502 62 18339931411962322025
474 4 18268427932760802737
49207404 50 18190760656288987649
5706482 22 18411128169229816631
58807428 26 18187644661373000027
7064713 232 18409727369804426792
7097593 13 17968363572983365970
7364860 26 18126570002953653135
7808743 9 18339087119622690764
81228 2 17909256228428764270
90316 7 17530683204076172917
9862522 239 18189594117085143956

> <PUBCHEM_SHAPE_MULTIPOLES>
402.82
7.08
3
1.19
0.6
0.95
0.03
-6.09
-2.82
-0.67
0.54
0.3
0.08
-0.35

> <PUBCHEM_SHAPE_SELFOVERLAP>
913.499

> <PUBCHEM_SHAPE_VOLUME>
211.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$