102464787
  -OEChem-04242409533D

 21 21  0     0  0  0  0  0  0999 V2000
   -4.8034   -0.6320    1.3724 I   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4964    1.6407   -0.1775 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6444   -0.5452   -0.3734 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2677   -0.3720   -0.2272 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5852   -1.4729   -0.3054 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2557    0.9016   -0.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9617   -1.3003   -0.1602 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6322    1.0740    0.1414 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4853   -0.0267    0.0631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6494    0.4324   -0.3373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0349   -0.1488   -0.5370 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8956    0.1503    0.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0806    0.2990    0.3347 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1910   -2.4710   -0.4792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3394    1.8007    0.0717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9456   -1.5060   -0.5219 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6136   -2.1682   -0.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0263    2.0726    0.3155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9899   -1.0281   -1.1877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6551    0.5982   -1.0435 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1317    0.4309    0.4448 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3 10  1  0  0  0  0
  3 16  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  2  0  0  0  0
  6 15  1  0  0  0  0
  7  9  2  0  0  0  0
  7 17  1  0  0  0  0
  8  9  1  0  0  0  0
  8 18  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 13  3  0  0  0  0
 13 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
102464787

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
5
4
3
1
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.19
10 0.57
11 0.25
12 -0.07
13 -0.18
14 0.15
15 0.15
16 0.37
17 0.15
18 0.15
2 -0.57
21 0.18
3 -0.55
4 0.12
5 -0.15
6 -0.15
7 -0.15
8 -0.15
9 0.07

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 hydrophobe
1 13 hydrophobe
1 2 acceptor
1 3 donor
6 4 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
6

> <PUBCHEM_CONFORMER_ID>
061B7D1300000002

> <PUBCHEM_MMFF94_ENERGY>
30.5151

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

> <PUBCHEM_SHAPE_FINGERPRINT>
10354089 29 17989216949191414211
11062470 55 14189575251699700772
12932764 1 17203028717370671893
13380535 76 18410853265722140222
14123238 8 18411136947995049136
14252887 29 18343310240431053982
15048467 5 14117800228213840554
17834072 33 15936417779123933422
17834076 25 15698283317423424696
17844478 74 18335143072850617461
18186145 218 17060328635072010056
18522853 276 18342457036772352881
200 152 18201709661934812797
20279233 1 18113340799924501835
20645477 70 18198895916905710943
21119208 17 9151173151472877243
22485316 2 16226040076861456363
23402539 116 13623522468260187103
23402655 69 18200300031945834301
23557571 272 17313376799820061701
26918003 58 18113058251300646595
366044 4 18341889710537459230
5104073 3 18338233739394967088

> <PUBCHEM_SHAPE_MULTIPOLES>
268.62
9.85
1.32
0.91
1.38
0
-0.22
-0.37
-3.11
0.17
0.06
0.91
-0.12
0.58

> <PUBCHEM_SHAPE_SELFOVERLAP>
531.902

> <PUBCHEM_SHAPE_VOLUME>
161.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
