131751401
  -OEChem-09042105173D

 38 40  0     1  0  0  0  0  0999 V2000
   -0.9995   -2.6659   -0.5968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6583   -2.0663   -1.3514 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8950    3.0146    0.2116 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5898    3.0981   -0.7992 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7022    0.2570   -0.4662 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5210    0.7572    0.9872 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8188   -0.5781    0.6599 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5379   -1.3450   -0.4763 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0102    0.5251    1.2908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0354   -1.5157   -0.1901 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7271   -0.2032    0.1621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3049    1.7724   -0.1436 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6486   -0.3291    0.3537 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1096    0.8923   -0.1623 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1703    2.0173   -0.3943 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5872   -1.3449    0.6050 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4715    1.0805   -0.4362 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9421   -1.1564    0.3311 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3830    0.0546   -0.1923 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9037   -2.2646    0.6074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0756    1.1753    1.9027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8552   -1.1953    1.5700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3851   -0.8611   -1.4478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5168    1.4751    1.4954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0954   -0.0719    2.2081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1790   -2.2407    0.6209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7657   -0.4039    0.4530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7970    0.4352   -0.7270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7537    1.4430   -1.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2482   -2.2925    1.0189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0896   -3.1077    0.2648 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8288    2.0267   -0.8358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6016   -2.1871   -1.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8359    3.5996   -0.5631 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4145   -2.5635   -0.3140 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6488   -1.9464    1.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4026   -3.1523    1.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8200    1.1545   -0.8219 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 31  1  0  0  0  0
  2 10  1  0  0  0  0
  2 33  1  0  0  0  0
  3 12  1  0  0  0  0
  3 34  1  0  0  0  0
  4 15  2  0  0  0  0
  5 19  1  0  0  0  0
  5 38  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  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
  9 11  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 11  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 15  1  0  0  0  0
 12 29  1  0  0  0  0
 13 14  2  0  0  0  0
 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 16 18  2  0  0  0  0
 16 30  1  0  0  0  0
 17 19  2  0  0  0  0
 17 32  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
131751401

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
22
6
21
14
9
18
12
11
4
19
10
20
15
2
7
17
13
16
5
8
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.68
10 0.28
12 0.34
13 -0.14
14 0.09
15 0.42
16 -0.15
17 -0.15
18 -0.14
19 0.08
2 -0.68
20 0.14
3 -0.68
30 0.15
31 0.4
32 0.15
33 0.4
34 0.4
38 0.45
4 -0.57
5 -0.53
7 0.14
8 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
5

> <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>
317

> <PUBCHEM_CONFORMER_ID>
07DA5DE900000001

> <PUBCHEM_MMFF94_ENERGY>
49.7052

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.908

> <PUBCHEM_SHAPE_FINGERPRINT>
10369192 42 16842168069902426120
10967382 1 18121220037081326224
11132069 177 18342453690892511786
11578080 2 18058144241994141369
12035758 1 16898215231823600427
12403814 3 18338521841769946177
12553582 1 18408606993383366578
13140716 1 17976270349845304952
13221675 6 18336274491384188658
14081887 123 18271511062054525880
14576447 43 18339637974710660998
15196674 1 18262242101464304648
15375462 189 18337682987148730832
15442244 35 18336828568230653506
16752209 62 18268133297714068747
16945 1 18262246632459636137
200 152 18334290985118548139
20261772 1 18340218392332472507
20510252 161 18201162027212796736
20871998 184 18193563259319043897
21267235 1 18338529623924008779
21501502 16 18263364703231675392
21634736 98 18195527223346298606
22112679 90 18129116674116290769
221490 88 17829332728385217947
22182313 1 17836100970178875957
23184049 59 18339095791134703433
2334 1 18335425616825928344
23388829 49 18408328799598282540
23402539 116 18341608230848900686
23419403 2 17485042519314581289
23463225 33 18409453565781302714
23557571 272 18272377434578354028
23559900 14 17418105278197234814
25147074 1 18042128661888295354
2748010 2 16533700713124689864
335352 9 17830456077117929268
34934 24 18334295357527195952
352729 6 17832701275514425156
427121 178 15980367308028484161
5104073 3 18263084310708199496
6992083 37 18341342097611247033
7364860 26 18054225715464163448
81228 2 18336256890523794440
90525 40 18340493253064893095

> <PUBCHEM_SHAPE_MULTIPOLES>
382.24
6.72
2.98
0.96
3.25
0.97
0.05
-2.91
-0.11
-0.69
-0.67
-0.5
-0.15
-1.31

> <PUBCHEM_SHAPE_SELFOVERLAP>
830.986

> <PUBCHEM_SHAPE_VOLUME>
206.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$