11776
  -OEChem-05092412503D

 34 36  0     0  0  0  0  0  0999 V2000
   -0.0685   -0.0201    1.2819 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7048   -0.2042    0.5062 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6513    1.4822    0.5314 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9770   -1.3015    0.5048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8422   -0.9469   -0.6665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0719    2.1942   -0.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6926   -1.0028   -0.6505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8215    0.3991    1.0845 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9199    1.9049    0.9158 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0500   -2.5694    1.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0965   -1.0863   -1.2610 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4792    3.3402   -0.9939 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4894   -1.9822   -1.2437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0757    0.2598    0.4901 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4710    3.0510    0.3426 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8467   -3.5487    0.4796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2131   -0.4829   -0.6826 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7506    3.7686   -0.6123 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5664   -3.2550   -0.6787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0102   -1.4302   -1.1657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0622    1.9113   -0.7581 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6476   -0.0496   -1.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7373    0.9830    1.9979 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4983    1.3630    1.6601 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4965   -2.8191    1.9746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2040   -1.6626   -2.1753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0809    3.8994   -1.7377 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0429   -1.7573   -2.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9453    0.7299    0.9400 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4607    3.3850    0.6399 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9062   -4.5402    0.9188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1895   -0.5907   -1.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1796    4.6609   -1.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1849   -4.0183   -1.1418 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  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  8  1  0  0  0  0
  3  6  2  0  0  0  0
  3  9  1  0  0  0  0
  4  7  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 20  1  0  0  0  0
  6 12  1  0  0  0  0
  6 21  1  0  0  0  0
  7 13  1  0  0  0  0
  7 22  1  0  0  0  0
  8 14  2  0  0  0  0
  8 23  1  0  0  0  0
  9 15  2  0  0  0  0
  9 24  1  0  0  0  0
 10 16  2  0  0  0  0
 10 25  1  0  0  0  0
 11 17  2  0  0  0  0
 11 26  1  0  0  0  0
 12 18  2  0  0  0  0
 12 27  1  0  0  0  0
 13 19  2  0  0  0  0
 13 28  1  0  0  0  0
 14 17  1  0  0  0  0
 14 29  1  0  0  0  0
 15 18  1  0  0  0  0
 15 30  1  0  0  0  0
 16 19  1  0  0  0  0
 16 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
 19 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11776

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.04
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 0.01
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 0.01
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
4 0.01
5 -0.15
6 -0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
6 2 5 8 11 14 17 rings
6 3 6 9 12 15 18 rings
6 4 7 10 13 16 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
00002E0000000001

> <PUBCHEM_MMFF94_ENERGY>
66.8319

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
11578080 2 17770197385281063016
12054548 360 18122345670795252424
121448 382 17481704569410661969
12553582 1 18194685860881238667
12643181 29 17977958101297196004
12788726 201 17469047661482479891
13149001 5 18121250759209722326
133893 2 18413394254357741131
13681431 1 18411417289116263539
13931106 250 17404009332401387330
14004458 79 17763748689280423670
15490181 8 18050290571943237712
15502722 9 18339364187967652403
15906896 17 17181366431359111026
16752209 62 17328013274954379939
1813 80 18127140675516982263
18785283 64 18190196739566835763
20361792 2 18196928881855480835
20567600 347 17982164823012665111
20600515 1 17557997138409134669
20645476 183 17688579889642349764
21285901 2 17265534648061452989
21421566 26 17840319825927030822
21524375 3 17684638114776665873
2255824 54 18412262856729618903
22907989 373 17403471671415605694
23419403 2 17099980267391869062
23557571 272 17765418856476406082
23566358 27 18339934826224205155
23598288 3 17181664974267363418
23598291 2 18201165364728952217
25222932 49 14803940331990016636
2748010 2 17979896238482461912
298252 57 17758384554174292496
3060560 45 18192982931996462900
3091708 16 9215717782394714080
352729 6 17906173210598132040
4409770 3 17329706518539671215
474 4 18265610060293820817
6138700 20 18412548726254029748
6992083 37 17770234760244461601
7164475 11 17615695037822556942
7364860 26 18343582966696233971
81228 2 17907574727257057027
90316 7 17836649621722172763

> <PUBCHEM_SHAPE_MULTIPOLES>
394.86
5.46
5.01
1.3
6.89
1.6
0.01
-1.53
0.86
-6.5
0.82
0.09
-0.19
-0.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
839.002

> <PUBCHEM_SHAPE_VOLUME>
218.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$