2178
  -OEChem-04242407473D

 37 38  0     0  0  0  0  0  0999 V2000
   -2.0421    0.3132   -0.4266 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.8974    0.0313    1.0284 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5375    1.2926   -0.9227 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3847   -0.1247    1.6544 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1965    1.4984   -0.5714 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2360    1.1350   -0.2911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1998    0.3971    0.2430 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2242    0.1827    0.4015 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7943    0.5242    0.1530 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6137    0.3596    0.7736 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6427   -1.1165   -0.3012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6150   -0.8299   -0.9804 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2343    1.5822   -1.1175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0051   -0.7243    0.3829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6166    1.7001    0.8354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3791   -1.9831   -0.8720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5862   -1.9250   -0.1821 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8449   -2.3129    0.1927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4617    2.3120    0.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3365    1.8421   -1.6037 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8614    1.0024    0.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4005    0.0965    1.4808 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5197   -1.0206   -1.3865 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7077   -1.2921   -0.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6981   -0.8294   -1.5586 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0306    2.2023   -1.9840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9470   -0.6821    0.9206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9535    1.9895    1.6562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6494    2.4872    0.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6274    1.6354    1.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0479   -2.9099   -1.3280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2017   -2.8147   -0.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8769   -2.3904    1.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7994   -2.2668   -0.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2669   -3.2351   -0.2205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0514   -0.7303    2.3961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1275    0.5141    1.9098 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  1 12  2  0  0  0  0
  2  9  1  0  0  0  0
  2 10  2  0  0  0  0
  3  9  2  0  0  0  0
  3 13  1  0  0  0  0
  4 10  1  0  0  0  0
  4 36  1  0  0  0  0
  4 37  1  0  0  0  0
  5  6  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 10  1  0  0  0  0
  6 13  2  0  0  0  0
  7 14  2  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
 11 18  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 16  1  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 17  1  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 17  2  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
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
M  CHG  1   1   1
M  END
> <PUBCHEM_COMPOUND_CID>
2178

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
21
65
55
54
28
57
13
70
77
45
52
23
35
30
39
67
48
76
72
26
32
75
73
33
27
4
24
46
60
14
22
19
66
44
69
6
29
31
51
71
38
1
15
56
9
74
40
58
25
34
37
8
62
53
36
5
47
49
10
68
50
41
3
7
61
42
59
2
18
43
17
63
11
20
16
12
64

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.21
10 0.41
12 0.21
13 0.16
14 -0.15
15 0.14
16 -0.15
17 -0.15
2 -0.62
25 0.15
26 0.15
27 0.15
3 -0.62
31 0.15
32 0.15
36 0.4
37 0.4
4 -0.9
5 0.63
6 -0.14
7 0.22
8 0.14
9 0.48

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 18 hydrophobe
1 4 donor
3 2 3 9 cation
3 2 4 10 cation
6 1 7 12 14 16 17 rings
6 2 3 6 9 10 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
9

> <PUBCHEM_CONFORMER_ID>
0000088200000015

> <PUBCHEM_MMFF94_ENERGY>
62.0761

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.582

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18408882927752090523
10465860 250 17346598577511917552
10498660 4 8070034358533696798
10616163 171 18341333391576031046
11578080 2 18046035376578279333
11769659 78 18341607131537576902
12236239 1 18333734645810982849
124424 183 16917062244182115241
12553582 1 17895184489621582218
12596599 1 17967528021228924347
12633257 1 16414924187555516675
12670546 177 17095251353875219798
13167823 11 18413390947248870718
13551218 46 18341898472202476639
13583140 156 17489008436270492648
13675066 3 17846495928779380272
14251751 93 18115019706450055549
14289901 80 18058160803371709976
14350558 41 18343867731871211446
14420673 8 18126294038684331558
15209289 33 18040157309683692883
15375358 24 15698002915983024128
15653759 3 17274545433408254713
15848702 151 18333733506964037438
16752209 62 18267847524123811647
17804303 29 18272933816825231157
1813 80 17676211251560658340
18186145 218 16950278546159843072
19049666 15 16700922426206111317
19141452 34 18411136892308199917
19422 9 18335706082590715557
20279233 1 16271932627068975853
20281475 54 18410854373876092900
20291156 8 18335415760055137238
20645477 70 17968931027940606319
22646028 28 18335136531087859502
22854114 59 11815895652402411898
23402539 116 17749100072458317792
23503958 8 18342737455234640091
235170 7 14346080767880145082
23559900 14 18059851753993123560
23598291 2 18260835916133815821
4028521 119 8574716801347694175
449060 23 18187358822767239724
465052 167 18120665884076080075
5104073 3 18342172259102702090
58051976 100 18411984650032811364
633830 44 17022906752325577196
9981440 41 17254557617364533841

> <PUBCHEM_SHAPE_MULTIPOLES>
350.51
8.63
2.14
1.12
4.1
0.78
-0.09
3.45
-0.77
-0.37
0.37
-0.07
-0.14
-0.79

> <PUBCHEM_SHAPE_SELFOVERLAP>
741.124

> <PUBCHEM_SHAPE_VOLUME>
193.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$