70167931
  -OEChem-04262409443D

 34 35  0     0  0  0  0  0  0999 V2000
   -2.3966    2.0498   -0.1002 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9854   -2.1851    0.9406 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7439    0.1622    0.3363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1354    1.2392    0.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1302    0.3724    0.2581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0339   -0.2251    0.4839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5217    1.0289    0.1498 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2109   -1.0933    0.6710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1692   -1.2842    0.7440 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1500   -0.6937    0.5176 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3976    2.4946   -0.2629 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6424    1.6265   -0.0758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5078   -0.4527    0.5670 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7777    2.6855   -0.3358 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2817   -1.6650   -0.6235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1627   -0.5618   -0.7846 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4033   -1.8438   -1.3305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7955   -1.6545   -1.2266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5729   -2.2609    1.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9588   -1.2104    1.4643 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291   -0.2265    0.6993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2286    3.3603   -0.4596 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7132    1.8014   -0.1424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9774    0.3694    1.1226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7178   -1.3493    1.1654 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1774    3.6623   -0.5929 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250   -2.2594   -0.9255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1365    0.3119   -1.4312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0227    2.6546   -0.7601 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4206   -2.9493    1.1460 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4304   -2.5553   -2.1486 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3082   -1.2886   -1.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2563   -1.6633   -2.2083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8639   -2.5530   -0.6234 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 29  1  0  0  0  0
  2  8  1  0  0  0  0
  2 30  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  8  1  0  0  0  0
  4  7  1  0  0  0  0
  4 11  2  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  6 13  1  0  0  0  0
  8  9  2  0  0  0  0
  9 19  1  0  0  0  0
 10 15  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 14  1  0  0  0  0
 11 22  1  0  0  0  0
 12 14  2  0  0  0  0
 12 23  1  0  0  0  0
 13 16  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 17  2  0  0  0  0
 15 27  1  0  0  0  0
 16 18  2  0  0  0  0
 16 28  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70167931

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.53
10 0.28
11 -0.15
12 -0.15
13 0.28
14 -0.15
15 -0.29
16 -0.29
17 -0.3
18 -0.3
19 0.15
2 -0.53
22 0.15
23 0.15
26 0.15
27 0.15
28 0.15
29 0.45
30 0.45
31 0.15
32 0.15
33 0.15
34 0.15
5 -0.14
6 -0.14
7 0.08
8 0.08
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 donor
1 17 hydrophobe
1 18 hydrophobe
1 2 donor
6 3 4 5 11 12 14 rings
6 3 4 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
4

> <PUBCHEM_CONFORMER_ID>
042EAD7B00000001

> <PUBCHEM_MMFF94_ENERGY>
55.8292

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.473

> <PUBCHEM_SHAPE_FINGERPRINT>
10693767 8 18342446037398798175
10967382 1 18263365956792706120
11206711 2 18114744824105641469
11471102 20 18261947561328811825
11680986 33 18191033489306013578
116883 192 18412261731215702188
12236239 1 18131356341322533323
12553582 1 18262243213676341770
13140716 1 18189621724997721099
13380535 76 18119809368195435352
13583140 156 15122939582818542490
14178000 29 18272375252265755358
14250199 8 18409732897621969705
14251717 144 18336819905160200595
14576447 43 17912917576896159735
14739800 52 13118277143937679550
14790565 3 17258228363088633376
15536298 74 18413108368244071080
15848700 24 18411698773068134438
15848702 151 18272653445861077895
16945 1 18261112980337005203
17357779 13 18334009480156077693
18186145 218 17894910758887708907
19141452 34 17914906330957493273
19422 9 18131073757616330595
200 152 18271236214359668585
20645477 70 18337104683040790343
20871999 31 18189348896090766246
21029758 11 18410293605613220040
21475661 188 13118864278994882582
21634736 98 18411414055143455439
221490 88 18263649631098822275
2334 1 18335144215022079792
23379529 103 18201724006578014599
23402539 116 18265896857104562230
23419403 2 14640992897462511835
23559900 14 18266462203634137696
2748010 2 17971484145590692563
2871803 45 18334850624090001727
29717793 49 18201428204238399783
3060560 45 18262223508530092951
3286 77 17346595274740134738
352729 6 17686629343130059192
4463277 69 17917711279567234278
633830 44 18260264174983401007
7364860 26 18341337803008343960
7832392 63 18194399996511014753
9709674 26 18337393837144602739

> <PUBCHEM_SHAPE_MULTIPOLES>
358.69
7.54
2.79
1.01
4.34
1.08
0.15
-4.81
3.19
-1.69
0.5
0.09
-0.5
0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
772.598

> <PUBCHEM_SHAPE_VOLUME>
197.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$