129712064
  -OEChem-12282222033D

 35 38  0     0  0  0  0  0  0999 V2000
    0.0565    0.1380    0.0710 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4650    0.0030   -0.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7636   -1.0140    0.1007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5287    1.4249    0.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1559   -0.8635    0.1762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7307    0.4055    0.2217 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0502   -1.2839   -0.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2851    1.1550   -0.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9243    1.5419    0.1926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1660   -2.2807    0.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2996    2.5548    0.0869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2127    0.5803    0.3028 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2220   -2.4138   -0.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6876    2.4216    0.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0637   -2.0570    0.2109 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4458   -1.4009   -0.1266 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6775    1.0045   -0.1103 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2523   -0.2645   -0.1558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8961    0.3488   -1.0411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3795    2.5304    0.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7498   -3.1971    0.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1277    3.5549    0.1214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6522   -0.0375    1.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4431    1.6071    0.6186 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6501   -3.4136   -0.0573 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2982    3.3221   -0.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0287   -2.5761   -0.7536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1137   -1.8679    0.4310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7417   -2.7491    0.9980 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9183   -2.3803   -0.1632 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3282    1.8761   -0.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3321   -0.3681   -0.2141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5184    1.0479   -1.7956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9744    0.5127   -0.9441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7464   -0.6632   -1.4270 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  2  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  4  9  2  0  0  0  0
  4 11  1  0  0  0  0
  5  6  2  0  0  0  0
  5 15  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 16  2  0  0  0  0
  8 14  1  0  0  0  0
  8 17  1  0  0  0  0
  9 20  1  0  0  0  0
 10 13  2  0  0  0  0
 10 21  1  0  0  0  0
 11 14  2  0  0  0  0
 11 22  1  0  0  0  0
 12 19  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 18  1  0  0  0  0
 16 30  1  0  0  0  0
 17 18  2  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
129712064

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
10 -0.15
11 -0.15
12 0.14
13 -0.15
14 -0.15
15 0.14
16 -0.15
17 -0.15
18 -0.15
20 0.15
21 0.15
22 0.15
25 0.15
26 0.15
30 0.15
31 0.15
32 0.15
5 -0.14
6 -0.14
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
267

> <PUBCHEM_CONFORMER_ID>
07BB3FC000000001

> <PUBCHEM_MMFF94_ENERGY>
67.967

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.504

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18411131472028207075
10411042 1 17473545746847128267
10693767 8 18130214957151929511
10863032 1 18340490057435080139
10967382 1 18410858720182542746
11132069 177 18410289220393380744
11471102 20 18410290302609107685
11680986 33 18338799030121511753
12011746 2 18410858741810262916
12236239 1 17775284942105944313
12553582 1 18338522923795710337
12838862 33 18338497695574986616
13140716 1 18411140276605272953
13221675 6 18410576179890379914
13583140 156 17022620871129009545
13862211 1 18339075991330460018
14251717 144 18411697669018725421
14790565 3 18337967795374244332
15196674 1 18410576227414581986
15536298 74 18343866627832455720
16945 1 18338240336385572682
193761 8 17906737260406026618
19591789 44 18194688283137064651
200 152 18060414716583364213
20645477 70 18412543193666415055
20905425 154 17980764840073640398
21029758 11 18342171138063911769
21267235 1 18339653251882712082
21421861 104 17825387371136423378
221357 26 18337656531036950349
221490 88 18264495159777338627
2334 1 18267026235296247234
23402539 116 18342731936338840830
23463225 33 18408888429905675632
23558518 356 17756141541932071386
23559900 14 18342175613778504376
238 59 17829848180468867221
25 1 18335134289378694567
2748010 2 18266182905582762690
2871803 45 18337670815195511588
335352 9 18410576149830916398
34934 24 18410287004042640754
350125 39 18193284215726138147
4072396 5 18262781991838378378
5104073 3 18410576227361802954
57005193 9 18410849954053960859
5939293 188 18412260666496582696
69090 78 18342173362645662687
7364860 26 18342457075474596312
8809292 202 18261117386857640123
9709674 26 18269561554623386703

> <PUBCHEM_SHAPE_MULTIPOLES>
391.01
7.32
2.75
0.69
3.22
0.05
-0.06
-0.01
-1.08
-0.62
0.11
0.31
-0.02
0.13

> <PUBCHEM_SHAPE_SELFOVERLAP>
897.437

> <PUBCHEM_SHAPE_VOLUME>
187.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$