70608248
  -OEChem-04252401523D

 38 40  0     0  0  0  0  0  0999 V2000
    0.4070    2.3503   -0.2369 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2368   -2.0709    0.5051 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3441   -1.6044    0.3502 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0985    1.6847    0.0134 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2623    0.1149    0.1358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2120    0.5673   -0.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4472    1.4774   -0.0693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1069   -0.4158    0.1738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8943    1.8660   -0.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3632   -0.7299    0.3014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5934    0.1044    0.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7373    2.0080   -0.1109 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6525   -0.1980    0.2596 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8394    1.1690    0.0537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8942    2.9711   -0.4060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2933    0.0674    1.2186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2158   -0.3017   -1.1677 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8434   -2.9323   -0.4565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6157   -0.3758    1.2443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5382   -0.7449   -1.1421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2381   -0.7819    0.0639 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0584   -4.2248   -0.5253 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8852    3.0730   -0.2711 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5162   -0.8439    0.3981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7186    3.4564   -1.3720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9362    2.6430   -0.3900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7763    3.7250    0.3798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8221    0.3803    2.1473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6836   -0.2792   -2.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8574   -2.4661   -1.4496 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8736   -3.1415   -0.1486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1608   -0.4047    2.1833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0229   -1.0612   -2.0611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2677   -1.1270    0.0838 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0218   -4.7070    0.4572 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0228   -4.0316   -0.8237 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5080   -4.9177   -1.2421 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7392    0.9646    0.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 18  1  0  0  0  0
  3  8  2  0  0  0  0
  4 14  1  0  0  0  0
  4 38  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  9 15  1  0  0  0  0
 10 13  2  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 12 14  2  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 19  1  0  0  0  0
 16 28  1  0  0  0  0
 17 20  2  0  0  0  0
 17 29  1  0  0  0  0
 18 22  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
 19 21  2  0  0  0  0
 19 32  1  0  0  0  0
 20 21  1  0  0  0  0
 20 33  1  0  0  0  0
 21 34  1  0  0  0  0
 22 35  1  0  0  0  0
 22 36  1  0  0  0  0
 22 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70608248

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
3
4
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.16
10 0.08
11 0.03
12 -0.15
13 -0.15
14 0.08
15 0.14
16 -0.15
17 -0.15
18 0.28
19 -0.15
2 -0.36
20 -0.15
21 -0.15
23 0.15
24 0.15
28 0.15
29 0.15
3 -0.57
32 0.15
33 0.15
34 0.15
38 0.45
4 -0.53
5 0.09
6 -0.01
7 0.08
8 0.47
9 -0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
14

> <PUBCHEM_CONFORMER_ID>
0435657800000001

> <PUBCHEM_MMFF94_ENERGY>
72.5731

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.56

> <PUBCHEM_SHAPE_FINGERPRINT>
10090160 65 18261950846936504366
10906281 52 18115042890673359576
10967382 1 18409448119883947776
11471102 20 18335980960434433864
11578080 2 16807278113014875750
12107183 9 17696205707682822497
12236239 1 17989210382513381473
12553582 1 18411412925424183381
13140716 1 18048598410916779584
13533116 47 18201999920157060699
13544653 18 18334014991005488445
13862211 1 18336259137008026184
13911987 19 18190184683425435261
14223421 5 18336547101500992396
14790565 3 18194409024427094060
14863182 85 18335991938755782838
15196674 1 18408319956260730529
16945 1 18408886273684737744
17138139 8 17413278593771474495
17357779 13 18187071863386701045
17492 89 18267300941674180823
17818456 19 17343233926345069105
200 152 18340481253258876253
20028762 73 18129095813212565486
20645477 70 18335411357661171159
21054139 6 18128807736686420070
21267235 1 18408890624881818818
21279426 13 18117271455484146117
21285901 2 17895459380830231477
221490 88 18265336105810243478
22182313 1 18261104123924920020
2334 1 17687748650446439240
23402539 116 18340764935579829805
23557571 272 17095514098462623117
23558518 356 18041850488808129201
23559900 14 18123176910339199122
266924 87 18336256851990953637
2748010 2 18191860124629577660
2871803 45 18334573542606495404
312423 11 18338807693038782138
33824 294 18408884053355249546
3737641 26 18341905051627773687
474229 33 18336263552508771504
5104073 3 18336541616727906312
59755656 215 18335139786978979694
602551 16 15482382174916797949
6669772 16 18272096024385265390
7364860 26 18412265000329600346
9709674 26 18335140838924408619

> <PUBCHEM_SHAPE_MULTIPOLES>
429.27
9.35
3.46
0.93
4.72
2.38
0.03
1.19
0.34
-3.78
-0.76
0.99
0.16
0.22

> <PUBCHEM_SHAPE_SELFOVERLAP>
942.591

> <PUBCHEM_SHAPE_VOLUME>
232.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$