5376733
  -OEChem-04242414103D

 34 35  0     0  0  0  0  0  0999 V2000
    4.3335    0.3654    0.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3636   -0.3406    0.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6719   -0.9420    0.3965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6859    0.9502    0.3929 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3623    1.2291   -0.4074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3395   -1.2346   -0.4049 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9703    0.8076    0.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9548   -0.7709    0.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9985   -1.3726    0.3733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0197    1.3580    0.3692 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6889    0.7985   -0.4308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6733   -0.8269   -0.4287 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9152   -0.0239    0.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8971    0.0558    0.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0069   -0.5023   -0.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0133    0.4694   -0.0416 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5301    0.4012    0.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5303   -0.4213    0.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9320   -1.6533    0.7527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9502    1.6681    0.7411 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1371    2.2475   -0.7172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0905   -2.2472   -0.7107 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8037    1.8823    0.0360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7943   -1.8475    0.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2477   -2.3834    0.6830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2858    2.3655    0.6755 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4744    1.4760   -0.7528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4471   -1.5186   -0.7486 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0449   -1.1021   -0.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0175    1.1343   -0.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0399   -0.8371   -0.0572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0520    0.7864   -0.0589 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3672    1.4779    0.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3790   -1.4983    0.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  2  4  2  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 19  1  0  0  0  0
  4 10  1  0  0  0  0
  4 20  1  0  0  0  0
  5 11  2  0  0  0  0
  5 21  1  0  0  0  0
  6 12  2  0  0  0  0
  6 22  1  0  0  0  0
  7 13  2  0  0  0  0
  7 23  1  0  0  0  0
  8 14  2  0  0  0  0
  8 24  1  0  0  0  0
  9 15  2  0  0  0  0
  9 25  1  0  0  0  0
 10 16  2  0  0  0  0
 10 26  1  0  0  0  0
 11 15  1  0  0  0  0
 11 27  1  0  0  0  0
 12 16  1  0  0  0  0
 12 28  1  0  0  0  0
 13 17  1  0  0  0  0
 13 29  1  0  0  0  0
 14 18  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 18  2  0  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5376733

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
4
5
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 0.03
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
2 0.03
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
33 0.15
34 0.15
4 -0.15
5 -0.15
6 -0.15
7 -0.18
8 -0.18
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
6 1 3 5 9 11 15 rings
6 2 4 6 10 12 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
3

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00520ADD00000001

> <PUBCHEM_MMFF94_ENERGY>
48.4864

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

> <PUBCHEM_SHAPE_FINGERPRINT>
10066227 49 17417540107656610342
100830 39 18337670789711499237
10299344 5 18409167709906301574
10319688 140 16951393327008807258
11315181 36 18411420627287099257
11524674 6 16559029415670623567
11719270 70 17632296748821737686
12091667 2 18342177782857996275
12166972 35 18412545439681752913
12236239 1 18410856568229724177
125118 31 13470693650101989394
12516196 113 18273213106006785024
13167372 99 18410858733036224888
13533116 47 18041554750909530802
13885169 127 18342175535777879608
1420 363 15502375621062296060
14251752 14 18272931613681159673
14251764 18 18410856568229724236
14251764 46 18410855464428410342
14933364 13 18335421270229308469
15183329 4 18410575071778177387
15461852 350 18060129956616159741
15716309 27 18409728461073759871
19489759 90 18060421313879893441
20281389 69 18408321085990201121
20621476 8 18040714740477505525
21315763 28 18411981373083553549
220451 1 16298383574008567506
22224240 67 14707208846362274200
23035841 295 18187080654688565139
23081809 10 18410573998036366053
23198884 109 18333450950293696601
23402539 116 18272929432117341693
23521765 1 18341895198935613445
23536379 177 18410855455838469465
23559900 14 18338792446406249497
28498 318 18410854326315013054
29717793 49 18342182159429534678
3004659 81 18408886231288524154
397830 11 15481525668006817422
4073 2 17895761819590156762
42788 4 18410855473013070184
4463277 17 18408322189749044084
59755656 215 17489875912342700470
59755656 520 18260543450895327179
8209 1 18410855464423135605

> <PUBCHEM_SHAPE_MULTIPOLES>
370.43
24.17
1.29
0.69
0.07
0.01
0
0.08
-1.14
-0.01
0.02
0
0
-1.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
782.687

> <PUBCHEM_SHAPE_VOLUME>
195.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$