4529658
  -OEChem-04192418273D

 36 38  0     1  0  0  0  0  0999 V2000
    1.7097   -2.3963    0.6355 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7916    1.5688   -0.3249 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9957   -0.8511    0.9050 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3038   -0.8108   -0.3091 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5774    0.0714   -1.0734 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9378   -1.6153   -0.2437 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1562   -0.7872   -0.1720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0277    0.0245    0.6840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7437    0.5879   -0.5571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9384   -2.5954   -1.4394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1510    0.3618    1.4399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6214    1.5464   -1.0912 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4996   -1.2936    0.1411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0139    1.3175    0.8930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7555    1.9004   -0.3496 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5769   -0.2800   -0.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8345   -0.5652    0.3236 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9771    0.3540    0.1784 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2424    0.0751    0.5207 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9550    1.2544    0.1975 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0279    2.1328   -0.3133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8631   -2.2271    0.6653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8808   -1.4376    1.7210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8278   -3.2344   -1.4150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0540   -3.2410   -1.4244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9395   -2.0529   -2.3918 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2430    0.1123   -0.7297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3492   -0.0920    2.4042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4297    2.0051   -2.0559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9022    1.6114    1.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4447    2.6403   -0.7485 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3207    0.6792   -0.4834 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0670   -1.5347    0.7585 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6404   -0.8351    0.9463 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0120    1.4411    0.3214 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0846    3.1428   -0.6926 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 18  1  0  0  0  0
  2 21  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 23  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 27  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 14  1  0  0  0  0
 11 28  1  0  0  0  0
 12 15  1  0  0  0  0
 12 29  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  2  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 17  2  3  0  0  0
 16 32  1  0  0  0  0
 17 18  1  0  0  0  0
 17 33  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 34  1  0  0  0  0
 20 21  2  0  0  0  0
 20 35  1  0  0  0  0
 21 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4529658

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.57
11 -0.15
12 -0.15
13 0.62
14 -0.15
15 -0.15
16 -0.14
17 -0.11
18 0.09
19 -0.15
2 -0.28
20 -0.15
21 -0.01
23 0.27
27 0.37
28 0.15
29 0.15
3 0.03
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
4 -0.73
5 -0.57
6 0.48
7 0.01
8 -0.15
9 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 donor
3 3 5 7 cation
5 2 18 19 20 21 rings
5 3 5 7 8 9 rings
6 8 9 11 12 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
2

> <PUBCHEM_CONFORMER_ID>
00451DFA00000001

> <PUBCHEM_MMFF94_ENERGY>
34.0482

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.703

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17967255303489914265
105312 117 17632580482613317622
106641 1 18334303076569597985
10670039 82 17131838624937782152
10753850 27 9151170939490918895
12555020 224 10663813075236532573
12596602 18 17749107768559847025
12633257 1 15574722416881381798
12760667 363 8502654814022134389
12892183 10 17168422645622768747
12895836 83 18202278125909142043
13167372 99 18408884023665135312
13631057 29 18198897192859611911
13668630 136 9439406835098027976
13685833 64 8862938385790833452
13785724 45 17902783073734743794
13885169 86 18337396036358275500
14211702 104 8357997579863178136
14848160 23 9583518703021336218
14849402 71 15936989551641860316
15183329 4 14692576494143266852
15188451 53 13479135717865227529
15348495 7 17458350779444324472
15519825 34 16081943670989096033
15575132 122 17916870106386768369
15778101 99 18411702118926948206
16110190 28 18040438831990037708
17134984 74 13039180399434524908
17780758 139 13840265875581474597
17857418 61 8502659207736884696
17870717 6 13326850029172167789
19784866 240 9799690419772500499
200 152 8790884090388275495
20281389 69 18408602578462934936
20398071 356 8502386550296982088
20526848 3 18343024375913455417
20621476 66 18337111263426579492
21033648 29 18337102488708206456
21033650 10 14907909240995174443
21307412 95 11527647671898029461
21315764 119 13542470847537334817
21637258 2 11963397362156495587
21756936 100 18335979869613292490
22224240 67 18113622283470152411
22288116 15 16988269980456878381
22393880 68 12751236969577996015
23198884 109 15985105202116280121
23559900 14 17389119849671862047
25122255 55 9727633933762496168
270888 7 18341894056822745185
2748736 6 18343295955475537224
2767999 5 18201996625326034608
2838139 119 18341606018998973316
2916195 48 18113900442409999681
293599 30 18343019995357822258
312425 54 16081368514411597441
3472631 163 18271809055512009820
465052 167 7853576820968792664
5104073 3 14635742755848196157
5364581 5 17604724402842417013
5718773 13 8357961257213979609
57724786 102 18269558230339675107
59682541 35 18114192943306426417
59682541 52 16701751449678614294
6327066 14 18413102836679524525
6608658 132 16630249096017431553
77188 2 17329427246871731518
7808743 9 18411978087391569066
7970288 3 8430313532683347488

> <PUBCHEM_SHAPE_MULTIPOLES>
405.49
18.68
2.29
1.08
15.31
0.57
0.02
-15.15
-2.61
0.3
0.56
-1.34
0.09
-0.32

> <PUBCHEM_SHAPE_SELFOVERLAP>
882.565

> <PUBCHEM_SHAPE_VOLUME>
223

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$