53245571
  -OEChem-04262423183D

 65 69  0     0  0  0  0  0  0999 V2000
   -4.8007   -1.7187   -1.0377 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9231    4.4049    0.0312 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6531    3.8880    0.0569 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2729   -0.1673    0.0635 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0698    0.1648    0.1185 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5414   -1.6395    0.0933 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7989   -0.7967    0.1007 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4055   -3.1985    0.1230 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9490   -4.1002    1.2756 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0054   -4.0302   -1.1071 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3702   -5.4879    0.8195 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1208   -5.4956   -0.6839 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8766   -1.7805    0.1045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9574   -0.0571    1.3570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0785   -0.7250   -1.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1119   -0.3637    0.0765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2644    0.7219    1.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3852    0.0543   -1.1748 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9588    0.7411    0.0707 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3359    0.4655    0.0836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4545    0.3622    0.1050 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4862    2.0648    0.0530 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2149    1.5458    0.0784 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3870    3.1252    0.0481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3009   -0.5833   -0.4735 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7527    2.8651    0.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9869    1.5176    0.6771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6800   -0.3736   -0.4800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3659    1.7274    0.6706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2125    0.7818    0.0920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6594   -2.8554   -0.1882 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5072    4.5817    0.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0903    4.3608   -1.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5038   -3.1487    0.1514 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8607   -4.0576    1.4068 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4118   -3.8200    2.2272 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6450   -3.8055   -1.9677 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9729   -3.8236   -1.4150 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8192   -6.2796    1.3355 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4379   -5.6390    1.0189 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9359   -6.0025   -1.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1945   -6.0298   -0.9229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3265    0.4519    2.0960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1620   -1.0649    1.7404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2910   -1.7813   -0.8180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5281   -0.6768   -1.9732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0422    1.7767    1.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7997    0.6669    2.1643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9907   -0.4286   -1.9478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1670    1.0668   -1.5399 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4143    2.2230    0.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2881    1.3612    0.0892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3583    2.2837    1.1220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3456   -1.1053   -0.9297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7807    2.6287    1.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2861    0.9457    0.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9814   -2.6363    0.6427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6348   -3.1704    0.1956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2351   -3.6724   -0.7780 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3181    5.6602    0.0084 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0427    4.1875    0.9295 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0568    4.1720   -0.8916 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7974    5.1787   -1.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2443    4.7403   -1.7975 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5983    3.5633   -1.7671 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  1 31  1  0  0  0  0
  2 24  1  0  0  0  0
  2 32  1  0  0  0  0
  3 26  1  0  0  0  0
  3 33  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  5 21  1  0  0  0  0
  6 13  1  0  0  0  0
  6 16  2  0  0  0  0
  7 13  2  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 34  1  0  0  0  0
  9 11  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 12  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 12  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 14 17  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 18  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 19  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 19 20  1  0  0  0  0
 19 22  2  0  0  0  0
 20 23  2  0  0  0  0
 21 25  1  0  0  0  0
 21 27  2  0  0  0  0
 22 24  1  0  0  0  0
 22 51  1  0  0  0  0
 23 26  1  0  0  0  0
 23 52  1  0  0  0  0
 24 26  2  0  0  0  0
 25 28  2  0  0  0  0
 27 29  1  0  0  0  0
 27 53  1  0  0  0  0
 28 30  1  0  0  0  0
 28 54  1  0  0  0  0
 29 30  2  0  0  0  0
 29 55  1  0  0  0  0
 30 56  1  0  0  0  0
 31 57  1  0  0  0  0
 31 58  1  0  0  0  0
 31 59  1  0  0  0  0
 32 60  1  0  0  0  0
 32 61  1  0  0  0  0
 32 62  1  0  0  0  0
 33 63  1  0  0  0  0
 33 64  1  0  0  0  0
 33 65  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53245571

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
57
83
65
66
16
84
35
3
54
76
49
59
77
68
55
72
40
64
89
15
60
43
53
79
62
70
38
32
81
31
82
51
18
34
61
23
39
42
67
90
47
5
74
86
45
88
63
71
37
29
27
91
46
56
85
58
75
19
69
17
20
52
36
4
22
7
48
73
6
41
80
44
12
87
11
33
28
25
10
26
9
78
50
8
30
2
24
13
14
21

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.36
13 0.48
14 0.37
15 0.37
16 0.41
17 0.37
18 0.37
2 -0.36
20 0.31
21 0.1
22 -0.15
23 -0.15
24 0.08
25 0.08
26 0.08
27 -0.15
28 -0.15
29 -0.15
3 -0.36
30 -0.15
31 0.28
32 0.28
33 0.28
4 -0.84
5 -0.84
51 0.15
52 0.15
53 0.15
54 0.15
55 0.15
56 0.15
6 -0.62
7 -0.62
8 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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>
032C768300000001

> <PUBCHEM_MMFF94_ENERGY>
153.6422

> <PUBCHEM_FEATURE_SELFOVERLAP>
56.004

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17977947887094345050
10554248 39 18341036421227183397
10595046 47 18341893030884620177
10721379 63 18340780256007411838
11062273 19 18409174320562486286
11136131 41 18335976519913121016
11505856 67 16816883824621229956
11763715 3 17760951549407219310
12107183 9 17982457001680854409
12633046 712 17827959193638433779
12788726 201 16963796728481406594
13248334 5 18410011010351827410
13533116 47 18337112259373792987
1361 2 18337951323889151953
13782708 43 17750802047913231675
13785724 45 17983019950975249854
14114211 80 18046922746675271124
14790565 3 17979353388870659718
15001296 14 18334570223235664131
15042514 8 17330273866966702536
15250474 111 18200578302967171687
15274700 232 16971680209678478903
15400415 2 18266456697095245341
15484559 13 18270688679318102060
15840311 113 18261960640486066333
16992752 21 17907305347816723894
16993427 108 17462828892958197442
1813 80 17983300326730469862
19301679 30 18048588232282261722
19319366 153 18128248076719631910
20505436 4 17988081217656077549
21033648 144 17969772176164398749
21033648 29 17980478181061718240
21344244 78 18198325283049588346
22033318 11 17769402451792099569
22311459 1 18409731725824054106
23559900 14 18412822461077720155
23845131 108 18119244210634085698
255183 451 18056202371505250774
3004659 81 17988926609286458591
3103668 31 17469607304480304197
4058900 60 18264496259388933196
4073 2 18262522614853676835
4144715 1 18260558805825098689
4516262 110 18337383955010969757
463206 1 18117282450036655531
5309563 4 17978509732845837622
57527306 92 15625639706070357778
6058803 2 18201440242778451089
613672 6 17761465038237983566
6695519 79 17911255114919649219
6697151 62 17975668633701621255
6700243 42 16980425802860025078
70251023 43 18192152590274605378
77188 2 18049442548558628702
7970288 3 17834392315576888891

> <PUBCHEM_SHAPE_MULTIPOLES>
641.59
14.72
7.56
1.03
27.51
2.92
0
-0.45
-0.8
-16.89
-0.49
0.04
0.38
-1.85

> <PUBCHEM_SHAPE_SELFOVERLAP>
1390.623

> <PUBCHEM_SHAPE_VOLUME>
352.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$