NMPC 670-beyerene (107412)
  -OEChem-12012307143D

 52 55  0     1  0  0  0  0  0999 V2000
    0.8367    0.6997    0.2203 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6391    0.6116   -0.3517 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3117   -0.7949   -0.2140 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6679   -0.4975   -0.3661 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6151   -0.7764   -1.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4043   -1.9305   -0.6836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5305    0.0763   -0.1559 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2083   -0.4792   -0.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9985   -1.8598   -0.0892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5899    1.7518    0.1305 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4696    2.0478   -0.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0688    1.5464   -0.2648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9290   -1.0132    1.1532 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7303    0.9684    0.1627 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8432    0.6926    1.7687 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9449    1.9787   -0.6559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1726   -0.5115    1.1883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9996   -0.0933   -0.5194 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5862   -1.3032    1.2227 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9749   -1.1137   -1.2180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5363    0.7697   -1.4381 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6067   -0.3659   -1.4590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4786   -0.3518   -2.0457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0181   -1.7917   -1.1773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3179   -1.8977   -1.7781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8459   -2.9058   -0.4416 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9517   -2.0669    0.9849 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5899   -2.6676   -0.5350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2524    2.7189   -0.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5602    1.8415    1.2207 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3488    2.8101    0.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9316    2.4432   -1.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6957    2.1933    0.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2026    1.8907   -1.2988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4298   -1.4614    1.9990 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7910    1.0297   -0.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6933    1.2650    1.2171 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8387    0.8718    2.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2208    1.4879    2.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4961   -0.2523    2.1885 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0211    1.7253   -1.7205 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3930    2.9736   -0.5487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8053   -0.4901    2.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1905    0.2376   -1.5461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3158   -1.1399   -0.4427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6401    0.4941    0.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0347   -0.9863    2.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3975   -2.3725    1.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6541   -1.1974    1.4492 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6599   -2.1472   -1.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8121   -0.5521   -2.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0549   -1.1306   -1.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  1 11  1  0  0  0  0
  1 15  1  0  0  0  0
  2  3  1  0  0  0  0
  2 10  1  0  0  0  0
  2 21  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 13  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 22  1  0  0  0  0
  5  7  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  9  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7 12  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 14  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 12  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 16  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 17  2  0  0  0  0
 13 35  1  0  0  0  0
 14 16  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
107412

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
13 -0.29
17 -0.29
3 0.14
35 0.15
43 0.15
7 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
0001A39400000001

> <PUBCHEM_MMFF94_ENERGY>
91.1523

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.327

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18341320111789845935
10366900 7 18040723545266243051
104564 63 18056487153337344344
10608611 8 18335138687219750253
10863032 1 17822014215528275939
10922523 26 18413110558772240116
10948715 1 18259983777742794817
10967382 1 18411418431609225732
11132069 177 18060131033640236878
11471102 20 18410572898577511948
11578080 2 17559932382001423817
12011746 2 18408605829500003159
12236239 1 17489591160770159567
12403260 363 18410002213678075821
12592029 89 18412262805327304443
12633257 1 18260836951510779371
13140716 1 18339918345791008450
13221675 6 18410295825984548998
13224815 77 18341895207541378817
13296908 3 18113902696982973904
13533116 47 17676481697288621899
13571099 22 18130792265253996532
13583140 156 17603583053784788291
14115302 16 18131070458564502030
14289901 80 15647052659659034390
15196674 1 18411699868010540381
15219456 202 18260271892638672929
15309172 13 18343589555165789279
15536298 74 18343021103512112828
15653759 3 17822297911166576315
15775835 57 18059576931424661069
15848702 151 17131000767002206454
16752209 62 18201726102399897040
16945 1 18410581664558569470
17349148 13 18131346388823102631
18186145 218 18342749519771179790
19862831 5 18343030999195806268
200 152 18060696191718297965
20645477 70 18411136948195626454
21267235 1 18411708664019225022
21501502 16 18410012117667276289
22854114 111 18333448755206705438
2334 1 18052254295410567326
23419403 2 14966635316274654135
23463225 33 18408601448659637156
23493267 7 17894909620679255585
23559900 14 18259982682436431240
2748010 2 18337673130140751036
296302 2 14851895763272971094
3286 77 17894907408644497302
335352 9 18266459806392988324
34934 24 18339355396322682180
474 4 17459757106403648708
5104073 3 18410012126362680825
69090 78 18343579668219548423
7364860 26 18271243936637513984
74978 22 18336263543391335626
90525 40 18413390921083343780
9709674 26 18410015463320134470

> <PUBCHEM_SHAPE_MULTIPOLES>
411.59
7.68
2.07
1.2
1.6
0.38
-0.34
-0.23
0.8
-0.92
0.23
-0.19
-0.21
-0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
882.202

> <PUBCHEM_SHAPE_VOLUME>
227.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
