14014430
  -OEChem-12282219403D

 39 39  0     1  0  0  0  0  0999 V2000
    0.2478    2.1196   -0.1716 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1946    0.9580   -0.1392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1912    1.6988    0.1773 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3219    0.2414    1.1812 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8908    0.5766   -1.2237 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7311    3.2080    0.7880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7527    0.6321   -0.7699 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8488   -0.5793   -1.2356 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9761   -1.2958    0.0848 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2800   -0.9145    1.1692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1471    0.2341   -0.3738 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9245   -2.4578    0.1175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5809   -0.9900   -0.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0306   -1.2200    0.3150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7131   -2.2111    0.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2333    2.5574   -1.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8343    2.5886    0.1267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2559    1.3492    1.2157 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3492   -0.1536    1.4927 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6646    0.9353    1.9561 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7741    1.1160   -2.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6212    2.9203    1.8390 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7817    3.4628    0.6083 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1436    4.1223    0.6448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7945    1.0427   -1.7867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0873   -0.2308   -0.8219 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5174   -1.2926   -1.9996 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8347   -0.2058   -1.5371 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3976   -1.4555    2.1047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8754    1.0430   -0.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6143   -3.2211   -0.6035 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9665   -2.9292    1.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9368   -2.1286   -0.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4564   -1.9767   -0.3522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6322   -0.3108    0.2119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1320   -1.5697    1.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8575   -2.6793    1.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6446   -2.0101    0.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9866   -2.9399   -0.6709 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  6  1  0  0  0  0
  1 16  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  7  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4 10  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  8  1  0  0  0  0
  5 21  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 11  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8  9  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 10  2  0  0  0  0
  9 12  1  0  0  0  0
 10 29  1  0  0  0  0
 11 13  2  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14014430

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
20
28
21
25
29
10
23
4
30
26
18
14
8
15
17
16
2
13
24
22
19
6
12
27
11
7
9
5
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 0.14
10 -0.29
11 -0.29
12 0.14
13 -0.28
14 0.14
15 0.14
2 -0.28
21 0.15
29 0.15
30 0.15
4 0.28
5 -0.29
7 0.14
8 0.28
9 -0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 6 hydrophobe
3 13 14 15 hydrophobe
4 1 3 7 11 hydrophobe
6 2 4 5 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
00D5D7DE00000001

> <PUBCHEM_MMFF94_ENERGY>
8.2229

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

> <PUBCHEM_SHAPE_FINGERPRINT>
10618630 7 18411697647417340390
11140007 195 16772976743104578781
11471102 22 16271347605531593868
11578080 2 17823396271759740908
11725454 13 14202538601582178860
12363563 72 18341892965737430999
12400797 292 17822302300712758812
12506688 2 18410294726520309513
12553582 1 18413108372633931991
12707595 3 18413105078372891053
13533116 47 18197499735239615547
14115302 16 18117556223756553125
14252887 29 18341889727152689880
14957384 54 10447631462501222094
16752209 62 18190727666692704997
17134986 127 8718827604409673040
17834072 32 9150875192238312847
1798214 55 9511461143259088475
18186145 218 11458991901530248400
18915474 69 18187370904368149862
19766037 51 18261399970236534827
20291156 8 18335701615698192039
20369508 70 18339920519545119861
20442098 301 18056758960717218151
20602899 9 16891146506218608052
20645477 70 18266731575487362871
20671657 53 18411420618032623865
20871998 22 18412538825426406881
21452121 199 18409441479996662816
21634736 98 18187654591553646366
21713013 43 17530962471471231343
2255824 54 18047194330283795717
232386 152 18410570652293804988
23557571 272 18057599859653383664
23559900 14 18195795272972393906
328317 168 8790880762147271811
3421961 26 18340204197671345769
43658 37 8935004759211412811
4416823 128 18408602561129961399
568465 68 17203037474840727958
5902787 121 18411132519920995488
7364860 26 18268989975927641345
81228 2 17699286564464786216
94968 8 18261114118561451431

> <PUBCHEM_SHAPE_MULTIPOLES>
308.69
7.6
3
1.11
6.57
1.15
0.03
-7.08
0.06
-0.9
-0.63
-0.71
0.09
0.13

> <PUBCHEM_SHAPE_SELFOVERLAP>
604.429

> <PUBCHEM_SHAPE_VOLUME>
185

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$