70570945
  -OEChem-04252409123D

 34 35  0     0  0  0  0  0  0999 V2000
    2.9111   -2.2116    0.2482 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1065    1.6434    1.8535 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3172    1.8964   -0.5092 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2198   -0.2258   -1.3179 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7913   -0.1437    0.6040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3972    0.8691    0.4577 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4555   -0.0914    1.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2747    0.7644   -0.3380 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6832   -1.1827    1.2020 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0862    1.7773   -0.4844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4220    1.7249   -0.8822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8288    0.9243    0.8822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8732    0.1757    0.2015 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6648    0.7316   -0.7716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1942    0.2644    0.6403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5538   -0.6299   -0.8913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1961   -0.4528   -0.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5555   -1.3470   -1.5455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8768   -1.2584   -1.1067 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7565   -3.2281    0.7694 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0717   -0.7980    1.7341 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6337   -0.7340    1.5171 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2230   -1.6157    2.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5703    2.5288   -0.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7828    2.4369   -1.6203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4696    0.8849    1.4890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5394   -0.7278   -1.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2249   -0.3840    0.3276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3075   -1.9746   -2.3966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6567   -1.8168   -1.6161 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8982   -3.9877   -0.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2959   -3.7003    1.6425 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7340   -2.8144    1.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2522    1.8654   -0.8044 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 20  1  0  0  0  0
  2 12  2  0  0  0  0
  3 14  1  0  0  0  0
  3 34  1  0  0  0  0
  4 14  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  7 21  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 11  2  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 13  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  2  0  0  0  0
 16 27  1  0  0  0  0
 17 19  2  0  0  0  0
 17 28  1  0  0  0  0
 18 19  1  0  0  0  0
 18 29  1  0  0  0  0
 19 30  1  0  0  0  0
 20 31  1  0  0  0  0
 20 32  1  0  0  0  0
 20 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70570945

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
2
6
8
4
3
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.56
10 -0.15
11 -0.15
12 0.4
13 0.09
14 0.63
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 0.28
21 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.65
30 0.15
34 0.5
4 -0.57
5 -0.14
6 0.09
7 -0.15
8 0.09
9 0.42

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

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

> <PUBCHEM_CONFORMER_ID>
0434D3C100000001

> <PUBCHEM_MMFF94_ENERGY>
70.9688

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.583

> <PUBCHEM_SHAPE_FINGERPRINT>
10042902 136 18130784504423056406
11578080 2 18197751393815516121
11796584 16 17917715699415583903
12236239 1 18341901813792183633
12403259 118 9006790786862681903
12553582 1 17917706929255804375
12633257 1 15625639700915799347
12788726 201 17989216923469044521
13009979 54 18128538171906975434
13083527 12 17969200284521220114
13167823 11 18272094893816829173
13257819 101 15792294929322352782
13911987 19 17679321890531888420
14576447 43 18411134779094703935
15099037 8 18340202973236349442
15342816 4 18342744009349127940
15375462 189 18272089435208775641
15537594 2 18272091647317873823
15842332 3 18198919036376879760
16752209 62 17988638572068951721
17134984 74 18192416692536443271
17349148 13 18113890568422838616
1813 80 18337113341267669391
18222031 100 16988271075921522845
200 152 18409171047296584577
20281475 54 18342171133599691281
20645477 70 17894349960333277002
21054139 6 18267579290104221014
21285901 2 17095515188883065487
22646028 28 18341046341879099307
23366157 5 17770766121078080425
235170 7 17022896848584926671
23557571 272 16128108758346363193
23559900 14 17060626593980650432
23596394 208 17385722465577568042
23598288 3 18269564832237296017
23598291 2 18265339408386685497
2838139 119 14563673178756593686
3004659 81 18272652346465299943
351380 3 18131071571557377807
4072396 5 17458892847546639168
46194498 28 17096085908849043751
474 4 18119814857190610752
5281201 14 17022897930726261775
602551 16 16988846098426535775
603831 33 18413108372523207625
633830 44 17458342988399893233
7164475 11 18263355910959360580
7495541 125 16056884658557120560

> <PUBCHEM_SHAPE_MULTIPOLES>
388.11
10.12
2.34
1.38
4.63
1.4
0.04
3.89
-2.34
-3
0.16
0.41
-0.01
-2.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
835.699

> <PUBCHEM_SHAPE_VOLUME>
213.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$