7076
  -OEChem-05241305473D

 32 34  0     0  0  0  0  0  0999 V2000
   -1.2078    0.7132    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7137    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0003    0.0160    0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4614   -0.0094    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4616   -0.0091    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2082    2.1081   -0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2076    2.1087   -0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0005    2.8058   -0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0671   -0.3550    1.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0648   -0.3598   -1.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0648   -0.3591   -1.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0673   -0.3553    1.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2758   -1.0512    1.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2735   -1.0560   -1.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2733   -1.0555   -1.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2760   -1.0518    1.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8789   -1.4017    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8789   -1.4018    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0005   -1.0730    0.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1410    2.6672   -0.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1401    2.6684   -0.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0009    3.8919   -0.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6104   -0.0895    2.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6062   -0.0982   -2.1586 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6062   -0.0969   -2.1580 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6109   -0.0902    2.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7473   -1.3204    2.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7434   -1.3289   -2.1478 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7429   -1.3282   -2.1484 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7478   -1.3215    2.1486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8201   -1.9437    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8200   -1.9440   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  2  0  0  0  0
  3 19  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  2  0  0  0  0
  5 12  1  0  0  0  0
  6  8  2  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 13  1  0  0  0  0
  9 23  1  0  0  0  0
 10 14  2  0  0  0  0
 10 24  1  0  0  0  0
 11 15  1  0  0  0  0
 11 25  1  0  0  0  0
 12 16  2  0  0  0  0
 12 26  1  0  0  0  0
 13 17  2  0  0  0  0
 13 27  1  0  0  0  0
 14 17  1  0  0  0  0
 14 28  1  0  0  0  0
 15 18  2  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 31  1  0  0  0  0
 18 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7076

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.15
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.15
30 0.15
31 0.15
32 0.15
6 -0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_CONFORMER_ID>
00001BA400000001

> <PUBCHEM_MMFF94_ENERGY>
63.1975

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10042902 136 17703231818569868278
10670039 82 9799142901985182058
11046707 91 18411700958800208745
11370993 144 16343150103844236218
11543360 7 15647058182844584591
11796584 16 17603298250314236811
12363563 72 18409733962562804076
12403259 118 12967121714137137283
12553582 1 18410859858174971718
12633257 1 15267058181282975887
12670546 177 15719110257855117222
12707595 3 18334294296554027769
12714826 92 18260827068706829757
12892183 10 15698001829324597678
13533116 47 18125725836565629763
13544653 18 18410290324142193724
13583140 156 15267054805364555721
13675066 3 17132122329260786555
14123255 52 9295288343659136010
14178342 30 17916315930518256312
1420 369 18343019995062650631
14252887 29 18272085024309011256
14341114 176 15554454002487212074
15188451 53 17203036474541025551
15342816 4 18335423439778422486
15848700 24 18412824698565237894
15885798 251 18412547613045324657
16752209 62 18114733841779287723
17834072 32 9799395733613654346
1798214 55 9223232953013348930
1813 80 18343310270432521764
18222031 100 18272368693697505511
19141452 34 17846499214677385831
193927 3 18410582785544942763
19784866 240 18201716301970375671
19862831 5 17168141226047778544
200 152 17967813825500767386
20028762 73 18058451079117160391
20388580 30 18261396680107164836
20645477 56 9943516427831971210
20645477 70 18264763436472198245
20671657 53 18261109694708538149
20693207 138 17677050282302133235
20871999 31 16153427259801122015
21065199 12 15769781234035926314
21713013 43 17168146784184073219
22950370 63 18410867559051099591
23175994 123 18333449863635438909
23402539 116 18336547123123450510
23402655 69 13984657036243027014
23559900 14 17603862359708146749
25147074 1 18338817661595417056
3004659 81 17530961363380250810
312423 11 18336559256464499796
314173 85 18343865502329569057
314194 84 18411703226680370442
351380 3 18410577287981834438
38570 142 14403760220729693882
4028521 119 12035447237727054471
465052 167 18339090383818798439
5104073 3 18413671305133502961
7064713 232 16917355844036236007
76465 3 18410569587105121926
7808743 9 10159394549683586010
7970288 3 18410575088959144035
8863177 126 17825120448342991547

> <PUBCHEM_SHAPE_MULTIPOLES>
370.43
10.41
2.1
1.26
0
1.73
0
-8.28
0.01
0
0
0
-0.46
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
821.329

> <PUBCHEM_SHAPE_VOLUME>
182.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$