6751
  -OEChem-05211308073D

 42 43  0     0  0  0  0  0  0999 V2000
    5.7970    0.3846    0.9688 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4298   -0.1645   -1.7128 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7363    0.1575   -0.1247 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7991    0.3547    0.5961 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3812    0.1373   -0.4925 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2996    0.1927    0.0648 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6455   -0.9645    0.3918 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6749    1.4015   -0.0967 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2633   -0.9102    0.5711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4132    0.2999    0.4166 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2926    1.4557    0.0828 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3442   -2.2744    0.5639 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5642    0.3876    0.9942 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2338   -0.1062   -1.4181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7738    0.1921   -0.3115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4909   -0.9537    0.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8409    0.7035    2.2830 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1868   -0.3768   -2.4738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8727   -0.8803    0.1992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4287    1.4107   -0.4707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8064   -2.2696    0.1989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5324    0.3385    0.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8104    1.4839   -0.2941 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2211    2.3028   -0.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2941   -1.8069    0.8326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2253    2.4036   -0.0393 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8905   -2.5575   -0.3402 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0427   -2.2335    1.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6365   -3.0845    0.7728 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2758    1.6346    2.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1945   -0.1179    2.5972 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5852    0.8463    3.0742 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5346    0.4884   -2.6143 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6940   -0.5529   -3.4289 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6038   -1.2711   -2.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4501   -1.7629    0.4617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8750    2.3086   -0.7323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1789   -2.4996   -0.6687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1854   -2.2577    1.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5247   -3.0906    0.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6081    0.3958    0.1785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3242    2.4328   -0.4174 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 14  2  0  0  0  0
  3  6  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  2  0  0  0  0
  4 10  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  8 11  2  0  0  0  0
  8 24  1  0  0  0  0
  9 10  2  0  0  0  0
  9 25  1  0  0  0  0
 10 11  1  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  2  0  0  0  0
 16 19  2  0  0  0  0
 16 21  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 19 22  1  0  0  0  0
 19 36  1  0  0  0  0
 20 23  1  0  0  0  0
 20 37  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 22 23  2  0  0  0  0
 22 41  1  0  0  0  0
 23 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6751

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.57
10 0.18
11 -0.15
12 0.14
13 0.57
14 0.57
15 0.18
16 -0.14
17 0.06
18 0.06
19 -0.15
2 -0.57
20 -0.15
21 0.14
22 -0.15
23 -0.15
24 0.15
25 0.15
26 0.15
3 -0.24
36 0.15
37 0.15
4 -0.18
41 0.15
42 0.15
5 -0.18
6 0.12
7 -0.14
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
6 15 16 19 20 22 23 rings
6 6 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
00001A5F00000007

> <PUBCHEM_MMFF94_ENERGY>
94.1822

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.302

> <PUBCHEM_SHAPE_FINGERPRINT>
10554248 39 17458890558128643015
10912923 1 17022901255189230129
12107183 9 17687459062740626833
12166972 35 17603302631650247068
12236239 1 16950563290060190821
12516196 113 17489585671448644601
12596602 18 15339116870959570927
12616971 3 16805320007201692943
12788726 201 17987521412283517425
13073987 5 18338795612029047353
13167372 99 16153703181253523741
13675066 3 17989203784942617285
13955234 65 16271921611000165766
14617045 38 18335991913255341851
14863182 85 18260543399424213786
15183329 4 18334579027822973517
15788980 27 15792003472540711795
1601671 61 18333168362324448100
17349148 13 17822007605731908280
17844677 252 18410859880188209849
20645477 70 16630249121296371028
21033648 144 16154277267740632503
21033648 29 17203029821451860121
21033650 10 17825127925105346724
21267235 1 18336272327564664179
22061861 79 17275109409806106085
22393880 68 18342176695783267311
23081809 10 17240481412281525545
23402539 116 16660635250627708765
23522609 53 17314249807721268549
23557571 272 18271531905351627325
23559900 14 16845566547777665762
23569914 152 16406758857715097461
239999 70 18131354120196505252
2838139 119 15792022233079408510
300161 21 18409720743323445011
3004659 81 18115026294977880058
34797466 226 18130510820263325397
3545911 37 18411134732435554729
4072396 5 18187635895734827162
4214541 1 18408038516540251737
4325135 7 17603868896954235639
4340502 62 15985096419367063526
5104073 3 18336543807957247155
542803 24 17240766181461118573
59755656 215 18341331115142532975
7495541 125 17240768423181170809
8272917 22 15574717985113273568

> <PUBCHEM_SHAPE_MULTIPOLES>
446.65
15.42
1.67
1.47
11.83
0.66
-0.4
-1.29
-0.84
1.31
0.16
-3.18
-0.08
0.63

> <PUBCHEM_SHAPE_SELFOVERLAP>
952.998

> <PUBCHEM_SHAPE_VOLUME>
249.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$