68664
  -OEChem-10091913423D

 44 47  0     0  0  0  0  0  0999 V2000
   -2.8448   -0.2671    0.6047 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2101    2.7845    0.2710 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2570   -0.5374   -0.5179 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2433    0.6834    0.1726 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2160    0.8376    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0482   -0.8254   -1.3026 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9848    1.0428    0.8814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2156   -0.6419   -0.4587 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4568   -0.7451   -1.3278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3423    1.5622    0.1861 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7157   -0.5182   -0.5338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6743    0.9739    0.0918 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2760    0.7508   -0.4894 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2985   -1.5810    0.1423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8374    1.4604   -0.4407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8118    0.4461   -0.2471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1517   -0.5938    0.3993 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4424    0.9612    0.2461 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4649   -1.3705    0.8777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1768    0.2921   -0.5462 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0369   -0.0994    0.9296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7585   -1.7911    0.7747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8147   -0.9014   -0.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1161   -1.9228    0.4675 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2102    1.5687   -0.8184 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0619    1.0569    0.6566 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0724   -1.8599   -1.6655 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9961   -0.1691   -2.1818 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0389    0.4044    1.7722 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9364    2.0800    1.2295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0897   -0.7754   -1.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2590   -1.3890    0.3427 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4598   -0.0955   -2.2145 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4714   -1.7729   -1.7151 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8342    1.5838   -1.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8605   -2.5746    0.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9777    2.4230   -0.9125 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8898    1.9501    0.2837 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9276   -2.1962    1.4102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7327    1.0771   -1.0498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2098   -2.5787    1.2773 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9455    0.0643    1.5017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8699   -1.0332   -0.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6373   -2.8376    0.7387 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 17  1  0  0  0  0
  2 10  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6  8  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 11  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 13 18  1  0  0  0  0
 13 35  1  0  0  0  0
 14 19  2  0  0  0  0
 14 36  1  0  0  0  0
 15 16  1  0  0  0  0
 15 37  1  0  0  0  0
 16 17  1  0  0  0  0
 16 20  2  0  0  0  0
 17 22  2  0  0  0  0
 18 21  2  0  0  0  0
 18 38  1  0  0  0  0
 19 21  1  0  0  0  0
 19 39  1  0  0  0  0
 20 23  1  0  0  0  0
 20 40  1  0  0  0  0
 21 42  1  0  0  0  0
 22 24  1  0  0  0  0
 22 41  1  0  0  0  0
 23 24  2  0  0  0  0
 23 43  1  0  0  0  0
 24 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68664

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
34
59
33
11
64
35
29
8
16
55
49
3
17
46
62
24
15
53
7
27
42
68
31
28
32
21
44
60
4
13
6
45
47
58
38
23
65
41
57
10
30
67
43
66
50
2
5
56
26
54
9
37
22
12
20
25
14
51
18
19
36
61
39
52
40
48
63

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.28
10 0.71
11 -0.14
12 0.05
13 -0.15
14 -0.15
15 -0.15
17 0.14
18 -0.15
19 -0.15
2 -0.57
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 -0.15
3 -0.81
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.66
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
5 0.27
6 0.27
7 0.3
8 0.3
9 0.41

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 cation
5 1 12 15 16 17 rings
6 11 13 14 18 19 21 rings
6 16 17 20 22 23 24 rings
6 3 4 5 6 7 8 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>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00010C3800000001

> <PUBCHEM_MMFF94_ENERGY>
58.7706

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.626

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18272646875130547818
106641 1 17346312730364176242
10670039 82 11963378635661930943
11089746 13 15647053780545324205
11315181 36 18273216405042613905
11524674 6 17203609311350952519
11646440 116 16989124254063465984
11719270 70 18342174453789441382
11724838 91 18413105087680139860
12035758 1 17489294301067620786
12166972 35 17749112205377355100
12236239 1 17603868909585864766
12516196 113 18060702792534646145
12596602 18 18259701186470180984
12616971 3 17095823043670383141
12730499 353 16774083947599291022
12838862 33 18272638040404113999
13402501 40 18342461460820919279
13533116 47 18040996194871248394
13668630 136 16370727032337617514
13685833 64 18341898510872421915
13862211 1 18411419513893465935
13914758 101 16443058370505873901
14211702 104 18260557688474673434
14251732 16 18411136957181238672
14251764 18 18202001053252674358
14461889 52 18411414038680836058
14848160 23 18334575733150358830
14849402 71 15266766840908890338
14856354 85 14333402376514673805
15183329 4 11963387427786441902
15188451 53 18040149605087428402
15338160 23 16056333717369163801
15716309 27 18202281403032453495
17093844 174 18412546492918788201
17492 89 18054229835166300174
17857418 61 18040152898989896962
18335252 98 18413393150920599382
190975 80 17988921210185409370
19377110 9 16630531721570298234
19489759 90 17748828496932916045
21130935 74 18130510730127365658
21365058 27 14908184170209338716
21521721 280 17417810681942590778
21623969 137 17918277541098702694
22149856 69 17631471023772698851
22224240 67 16558747923266051895
23035841 295 18260268547233669793
23081809 10 17530976760758587028
23198884 109 15936411152516766919
23402539 116 18259985959301409805
23522609 53 18122940656973947745
23536379 177 17822010895808543740
23559900 14 18262233430368699033
23569943 247 15194186833092992766
249057 25 17894641327068485724
29717793 49 16370729227545778062
3004659 81 17967248710778314505
329604 57 18412268337118522552
3411729 13 10591778561957623981
34797466 226 16917072183485777700
394071 54 16199857463026553680
4280585 95 18186518821975637453
4325135 7 17988924474882664204
4340502 62 18407759227544022518
474229 33 18343866606284052334
5104073 3 17773324439257990746
5283156 175 17821729429622195283
542803 24 12103842341690276604
5718773 13 18339079423584777687
5758199 1 15267344032826125782
59682541 35 18059849593787889802
6328613 192 9511454537641669606
7495541 125 18413390960044277224
9862886 166 18334860545353880723

> <PUBCHEM_SHAPE_MULTIPOLES>
472.21
20.19
1.89
0.99
6.21
0.3
-0.11
-7.03
2.57
-1.13
0.28
0.63
-0.18
0.51

> <PUBCHEM_SHAPE_SELFOVERLAP>
1032.964

> <PUBCHEM_SHAPE_VOLUME>
256.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$