70598097
  -OEChem-04262419543D

 25 25  0     1  0  0  0  0  0999 V2000
   -1.1654   -2.7416   -0.8212 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5811   -2.7811    0.6310 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4142    1.2115   -0.7093 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5640    0.9837    1.3956 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0082   -0.6997   -0.5329 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2356    0.1121   -0.2198 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2316   -0.1184    0.1353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0116   -0.2022    0.8959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6027    1.1725   -1.0482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1336   -2.1659   -0.1477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1545    0.5439    1.1833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7456    1.9186   -0.7609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5216    1.6043    0.3548 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3078    0.3044   -0.5427 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4639    0.8578    0.1870 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1597   -0.7038   -1.6222 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122   -0.0523    1.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7414   -1.0121    1.5677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0060    1.4283   -1.9197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7568    0.3017    2.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0313    2.7447   -1.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4110    2.1859    0.5790 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3536    0.2498   -1.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2638   -3.6911   -0.5955 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2085    1.5876   -0.2735 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 24  1  0  0  0  0
  2 10  2  0  0  0  0
  3 15  1  0  0  0  0
  3 25  1  0  0  0  0
  4 15  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 16  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 14  2  3  0  0  0
  7 17  1  0  0  0  0
  8 11  1  0  0  0  0
  8 18  1  0  0  0  0
  9 12  2  0  0  0  0
  9 19  1  0  0  0  0
 11 13  2  0  0  0  0
 11 20  1  0  0  0  0
 12 13  1  0  0  0  0
 12 21  1  0  0  0  0
 13 22  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70598097

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
11
22
27
6
30
19
5
26
21
29
23
8
9
12
18
7
25
14
13
28
4
24
20
15
16
2
3
17
10

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.65
10 0.66
11 -0.15
12 -0.15
13 -0.15
14 -0.14
15 0.71
17 0.15
18 0.15
19 0.15
2 -0.57
20 0.15
21 0.15
22 0.15
23 0.15
24 0.5
25 0.5
3 -0.65
4 -0.57
5 0.34
6 -0.14
7 -0.29
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
3 1 2 10 anion
3 3 4 15 anion
6 6 8 9 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
04353DD100000001

> <PUBCHEM_MMFF94_ENERGY>
31.1989

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.636

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18266459793508410998
10922049 32 18338528460161737030
11127187 94 11095882661887266321
11132069 177 18259995859654811377
11543360 7 15123498233646973696
12251169 10 17312830380700182173
12363563 72 8862939485413575352
12500047 106 18342174505713436476
14648413 74 17686899419453099925
15219456 202 18043819684421710321
15309172 13 18409170999782795485
15490181 7 18410013191293244399
15775835 57 18412263925954598256
16945 1 17895493465685313095
1741750 31 18272083920449584088
18186145 218 18131077000132165692
18380122 1 18042418949700086469
19765921 60 17988351577521098209
20361792 2 7853564721223025785
204376 136 18410295804573068061
20645477 56 18410577331632991092
21524375 3 18413386527374199254
21731228 192 18407759235516337058
22079108 93 17846223280324466817
23402539 116 18127124406244383223
23419403 2 17266999407587024623
23500284 214 18130790096359082104
23559900 14 17097229220284564087
25 1 17988931032991789264
27216 239 18261958539033553745
2748010 2 17680161677018061685
305870 269 18336825286537938146
495365 180 18050553059307726957
5706482 22 18337379509033554443
7364860 26 18051976913611432311
81228 2 18050562147120941002
90316 7 16371010655030292957

> <PUBCHEM_SHAPE_MULTIPOLES>
285.22
6.43
2.5
1.11
4.45
2.21
-0.15
-5.36
-1.1
-0.24
0.34
-0.16
-0.17
0.17

> <PUBCHEM_SHAPE_SELFOVERLAP>
592.875

> <PUBCHEM_SHAPE_VOLUME>
160.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$