67910810
  -OEChem-05142414323D

 46 47  0     0  0  0  0  0  0999 V2000
   -2.0597   -1.7016    2.0935 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6450   -1.9675   -1.0062 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6626    2.5060    0.3929 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4350    0.6668   -0.6772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2391   -0.0430    0.9692 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5015    0.3902   -0.6382 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5443   -0.5596    1.3915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3130    1.1677    0.1369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4545   -0.8049    0.1920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2277    0.9486   -1.0690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0809   -0.6867    1.3951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7839   -0.1129    0.9852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6347    0.5356   -1.5385 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2562   -0.9409    0.8247 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6121   -0.5196    0.4306 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0064    0.8080    0.5974 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5019   -1.4486   -0.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7858   -1.0503   -0.4809 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2903    1.2065    0.2252 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1800    0.2773   -0.3139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5697    0.6555   -2.2812 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1629   -3.3029   -1.1433 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2628    2.8523    1.6396 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6079    1.1240   -2.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4356   -1.4823    1.9701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9847    0.1940    2.0559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7100    1.9662    0.7753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3353    1.4883   -0.2232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0764   -1.6461   -0.4020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4562   -1.0711    0.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3763    1.9049   -1.5843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7519    0.2589   -1.7773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7062    0.9571    0.8575 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1300   -2.0134    0.9568 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3494    1.5567    1.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1438   -2.4672   -0.2183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3993    0.7618   -2.9403 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9761   -3.8953   -1.5758 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3229   -3.3594   -1.8441 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9282   -3.7498   -0.1712 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5098    3.9172    1.6167 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1843    2.2826    1.7955 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5654    2.6723    2.4639 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6581    1.3961   -2.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9906    2.0081   -2.2048 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3567    0.3323   -2.7297 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 18  1  0  0  0  0
  2 22  1  0  0  0  0
  3 19  1  0  0  0  0
  3 23  1  0  0  0  0
  4 20  1  0  0  0  0
  4 24  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 13  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 12  1  0  0  0  0
 12 14  2  3  0  0  0
 12 33  1  0  0  0  0
 13 21  3  0  0  0  0
 14 15  1  0  0  0  0
 14 34  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 19  1  0  0  0  0
 16 35  1  0  0  0  0
 17 18  2  0  0  0  0
 17 36  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
 21 37  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
 23 41  1  0  0  0  0
 23 42  1  0  0  0  0
 23 43  1  0  0  0  0
 24 44  1  0  0  0  0
 24 45  1  0  0  0  0
 24 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67910810

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.57
10 0.37
11 0.62
12 -0.14
13 0.06
14 -0.18
15 0.03
16 -0.15
17 -0.15
18 0.08
19 0.08
2 -0.36
20 0.08
21 -0.18
22 0.28
23 0.28
24 0.28
3 -0.36
33 0.15
34 0.15
35 0.15
36 0.15
37 0.18
4 -0.36
5 -0.66
6 -0.8
7 0.3
8 0.3
9 0.37

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 6 cation
6 15 16 17 18 19 20 rings
6 5 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
040C3C9A00000003

> <PUBCHEM_MMFF94_ENERGY>
91.6453

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.531

> <PUBCHEM_SHAPE_FINGERPRINT>
10378564 45 18261671471977547614
10670039 82 16806170925811036855
11128504 68 17060341863524120921
12236239 1 16343431647756643384
12403259 415 17967822634921842523
12616971 3 17489318455694746115
12730499 353 18341059605049196394
12838862 33 18342460379443780620
13668630 136 16486978388083763741
15003188 100 18334853939768000061
15183329 4 17988924461950081573
15238133 3 14851894659582394782
15348495 7 9295280643204793797
15475509 84 12396560928465109062
17349148 13 16630533899082157526
1813 80 15052010182753511457
20645477 70 18270694077797275386
21033648 29 17967532406548652849
21065201 7 17531258287043115370
22061861 79 18341895169282559087
221357 26 18412542081148877613
22289505 5 18335146388744750596
22393880 68 18187083944998128203
23081809 10 17846504686376271075
23522609 53 15265678359004862003
23557571 272 17895486928259909147
23559900 14 18187653491656890386
23569914 152 17401747646279862911
2748736 6 16298650708817334461
29717793 49 17989204811587377135
3004659 81 16487535844863521453
341906 21 17022619792860116057
3472631 163 17022906773863353591
34797466 226 17968109645895028527
351380 3 15339116849447551053
4015057 19 18343591732577091635
44249763 50 18115289207595924285
5281201 14 18339651057243893344
59682541 52 18341891866136022183
7471813 234 17489311833034433104

> <PUBCHEM_SHAPE_MULTIPOLES>
460.47
17.94
2.43
1.87
20.95
0.38
-0.33
-3.49
-11.45
-5.23
0.08
1.55
-0.12
2.71

> <PUBCHEM_SHAPE_SELFOVERLAP>
950.628

> <PUBCHEM_SHAPE_VOLUME>
263.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$