57403793
  -OEChem-04262420273D

 68 70  0     0  0  0  0  0  0999 V2000
    2.1633    1.3610   -1.4403 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0169    2.3673   -0.7182 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9479    2.5728   -1.5326 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6285    0.7254   -2.6247 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8902    1.6047   -0.3184 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6098    0.6602    0.7486 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6094    1.9089    1.1566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8024    3.1084    0.6565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7502    0.6472    1.2586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8390    0.2583    0.0955 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0228    2.7870   -0.5870 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0895    0.3906    0.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5226   -0.7561   -1.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8767   -0.1677    1.1390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8065    1.6833    0.2799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7210   -1.5475   -1.5246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7907   -1.6274    1.5824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9935   -2.8064   -0.7029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5900   -2.5661    0.6798 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1188    0.1628   -0.5646 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3470   -1.0932   -1.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6455    0.4720    0.6895 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1020   -2.0401   -0.4345 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4005   -0.4749    1.3817 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6287   -1.7310    0.8197 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7867   -1.4363   -2.4714 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4071    1.8168    1.3021 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3469   -3.3884   -1.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9650   -0.1446    2.7276 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4381   -2.7469    1.5626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9978    2.1515    2.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1151    3.4149    1.4567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4494    3.9714    0.4589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3337   -0.2508    1.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0631    0.7788    2.1061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2420    1.1568   -0.3913 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6469    3.6573   -0.8168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6100    2.5898   -1.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5573    0.1364   -0.8388 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7306   -0.4707    0.2104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0816   -0.2064   -1.8510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7373   -1.4492   -0.6776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7742    0.4730    2.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8827    0.0320    0.7481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4910   -1.8711   -2.5478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6156   -0.9182   -1.5924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2253   -1.6966    2.5879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7501   -1.9592    1.6712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3479    0.1614    1.5931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0686   -3.3881   -0.6027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6907   -3.4408   -1.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6146   -2.1888    0.5719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6768   -3.5374    1.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1081   -2.4127   -2.8440 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1625   -0.7585   -3.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6952   -1.5169   -2.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8122    1.7002    2.2160 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8960    2.5786    0.7243 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3687    2.2789    1.5571 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3969   -3.8726   -1.2895 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9689   -3.2969   -1.9327 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8536   -4.0993   -0.3796 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0588   -0.1049    2.6785 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6380    0.8086    3.1473 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6567   -0.8947    3.4649 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8062   -3.5918    1.8573 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2663   -3.1050    0.9405 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9138   -2.3792    2.4740 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  1 20  1  0  0  0  0
  2 15  2  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 10  1  0  0  0  0
  6 15  1  0  0  0  0
  6 49  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  7 31  1  0  0  0  0
  8 11  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 12  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 36  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 16  1  0  0  0  0
 13 41  1  0  0  0  0
 13 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
 16 18  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 19  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 18 19  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 26  1  0  0  0  0
 22 24  2  0  0  0  0
 22 27  1  0  0  0  0
 23 25  2  0  0  0  0
 23 28  1  0  0  0  0
 24 25  1  0  0  0  0
 24 29  1  0  0  0  0
 25 30  1  0  0  0  0
 26 54  1  0  0  0  0
 26 55  1  0  0  0  0
 26 56  1  0  0  0  0
 27 57  1  0  0  0  0
 27 58  1  0  0  0  0
 27 59  1  0  0  0  0
 28 60  1  0  0  0  0
 28 61  1  0  0  0  0
 28 62  1  0  0  0  0
 29 63  1  0  0  0  0
 29 64  1  0  0  0  0
 29 65  1  0  0  0  0
 30 66  1  0  0  0  0
 30 67  1  0  0  0  0
 30 68  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57403793

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
53
61
36
30
102
80
12
66
81
38
87
92
73
49
79
82
77
26
39
24
72
91
63
15
104
41
7
89
57
45
99
98
31
47
20
101
88
70
43
95
22
18
84
86
64
28
106
56
96
25
68
17
50
48
40
93
46
52
62
44
69
21
5
83
58
32
9
94
90
100
33
76
97
85
6
54
4
67
105
60
42
27
29
19
103
65
75
71
37
51
23
10
14
11
59
34
55
3
2
74
16
35
13
78
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 1.45
10 0.3
11 0.36
12 0.36
15 0.57
2 -0.57
20 -0.01
21 -0.14
22 -0.14
23 -0.14
24 -0.14
25 -0.14
26 0.14
27 0.14
28 0.14
29 0.14
3 -0.65
30 0.14
4 -0.65
49 0.37
5 -0.85
6 -0.73
7 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.6

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
2

> <PUBCHEM_CONFORMER_ID>
036BE99100000001

> <PUBCHEM_MMFF94_ENERGY>
86.257

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.54

> <PUBCHEM_SHAPE_FINGERPRINT>
10622 236 18187927231455510051
10670039 82 11530471221345724255
11070050 100 14620794899067547062
11796584 16 18191300477274112912
1200032 147 13829839280183264098
12166972 35 17821451257048288367
12390115 104 9727340355873757689
12422481 6 17561086869626839015
12633257 1 15913034400737483965
13583140 156 17415542239210176768
13627167 48 11169911646067318743
13782708 43 18199746934864005434
13878862 14 10879169933917671491
14211702 104 18409728456715872627
14251740 57 18341619204595921190
14251751 18 18410288108308035321
14347329 18 11025792094298824311
14429115 67 18413392029185029544
14537116 161 13551182313020119911
14848178 5 18411416211554186919
14848178 96 7853578989505173317
14950920 106 17060061380684816787
14951699 99 12823021962616744467
15183329 4 15213296409481582083
15274700 21 9078529574479788525
15419009 47 16156212193699512749
17349148 13 17968668124418236321
17492 89 18339085899645665932
19315092 285 18341045234120143432
19377110 9 15625926647643681437
1979834 28 17274838955979403239
19958102 18 16950844803940060427
20567600 9 11025781099097987773
20626108 58 18114185198721145020
20691028 202 8934733210268782775
20775438 99 17823983548249210002
21315763 87 18131349739135068267
21362857 166 13985218999018434377
21585480 29 17631151138893313343
21968339 14 15502951821580702806
23572383 38 18343012273185966079
249057 25 8430046279076459853
25222932 49 18201157766689498628
2748736 6 9727633869728312187
3004659 81 18260840314412136437
312425 54 17703797981485880723
392239 28 16702009860005971235
439807 62 18261393395295998615
44062 13 18188492363806511277
46194498 28 12903845919717987500
463206 1 18409172129871066539
50009960 94 18117532090815638178
5104073 3 17632581496214796539
59682541 52 15213289838208136387
7808743 9 10447627090150375960
960060 61 15502669173856210856

> <PUBCHEM_SHAPE_MULTIPOLES>
593.67
16.23
3.77
2.17
19.82
0.42
-0.21
15.71
4.81
-0.23
-0.44
-2.13
0.36
-0.37

> <PUBCHEM_SHAPE_SELFOVERLAP>
1223.408

> <PUBCHEM_SHAPE_VOLUME>
342.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$