100753
  -OEChem-10012102523D

 50 52  0     1  0  0  0  0  0999 V2000
   -1.8000    0.0455   -0.6302 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7283   -0.4330    1.3863 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9860    1.7534    1.3187 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2484    0.9669   -1.4506 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1849   -0.0886    2.7482 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7445   -0.4851   -3.3269 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8684    1.5802    1.0444 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6878   -4.7517    0.0697 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8111    3.1057    1.2211 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2508    0.6823    0.7251 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0120    1.0299   -0.7444 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9297    0.4966    1.4715 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0170    0.0550   -1.3784 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9816   -0.4242    0.7035 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6733    0.4510   -2.8109 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2610   -1.2039    0.8404 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4868   -0.6733    0.4101 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4579   -1.5403   -0.1447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0063   -2.5677    0.7271 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7712    0.6979    0.5171 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9957    1.2071    0.0835 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6850   -1.0105   -0.5761 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9508    0.3543   -0.4620 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1733   -2.9114   -0.2520 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9488   -3.4204    0.1816 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2711    0.8706   -0.9354 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2770    2.6344    0.2005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9167    3.5794   -0.9371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8771   -0.2133    0.8205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6434    2.0603   -0.8197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4582    1.4691    1.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4223   -0.9659   -1.3973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4013   -1.4380    0.6859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2071    1.4410   -2.8520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5573    0.4501   -3.4548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8116    1.8545    0.8144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5795    0.0542   -1.3953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6060   -0.9534    2.6051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9667   -0.4804   -2.7430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9417   -2.9908    1.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4349   -1.6736   -1.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9141   -3.5861   -0.6777 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1335    1.5722   -1.7645 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8044    1.3711   -0.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9192    0.0642   -1.2959 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2347    2.4751    1.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4577   -5.1922   -0.3293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4586    3.0274   -1.7627 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8248    4.0667   -1.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2034    4.3235   -0.5737 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  2 14  1  0  0  0  0
  2 16  1  0  0  0  0
  3 10  1  0  0  0  0
  3 36  1  0  0  0  0
  4 11  1  0  0  0  0
  4 37  1  0  0  0  0
  5 12  1  0  0  0  0
  5 38  1  0  0  0  0
  6 15  1  0  0  0  0
  6 39  1  0  0  0  0
  7 20  1  0  0  0  0
  7 46  1  0  0  0  0
  8 25  1  0  0  0  0
  8 47  1  0  0  0  0
  9 27  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 29  1  0  0  0  0
 11 13  1  0  0  0  0
 11 30  1  0  0  0  0
 12 14  1  0  0  0  0
 12 31  1  0  0  0  0
 13 15  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 17  2  0  0  0  0
 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
 17 20  1  0  0  0  0
 18 22  1  0  0  0  0
 18 24  2  0  0  0  0
 19 25  2  0  0  0  0
 19 40  1  0  0  0  0
 20 21  2  0  0  0  0
 21 23  1  0  0  0  0
 21 27  1  0  0  0  0
 22 23  2  0  0  0  0
 22 41  1  0  0  0  0
 23 26  1  0  0  0  0
 24 25  1  0  0  0  0
 24 42  1  0  0  0  0
 26 43  1  0  0  0  0
 26 44  1  0  0  0  0
 26 45  1  0  0  0  0
 27 28  1  0  0  0  0
 28 48  1  0  0  0  0
 28 49  1  0  0  0  0
 28 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
100753

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
35
1 -0.56
10 0.28
11 0.28
12 0.28
13 0.28
14 0.56
15 0.28
16 0.08
19 -0.15
2 -0.36
20 0.08
21 0.09
22 -0.15
23 -0.14
24 -0.15
25 0.08
26 0.14
27 0.42
28 0.06
3 -0.68
36 0.4
37 0.4
38 0.4
39 0.4
4 -0.68
40 0.15
41 0.15
42 0.15
46 0.45
47 0.45
5 -0.68
6 -0.68
7 -0.53
8 -0.53
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
97

> <PUBCHEM_CONFORMER_ID>
0001899100000001

> <PUBCHEM_MMFF94_ENERGY>
99.5498

> <PUBCHEM_FEATURE_SELFOVERLAP>
81.29

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18115609109191429622
10411042 1 17545614352817356034
11725454 13 17822291314170818978
11796584 16 13973139592128990652
12173636 292 18197505227463323289
12236239 1 17632295614580677091
12730499 353 18334861602010729107
12769317 202 18409448059743973248
13134695 92 18046613513361543678
13140716 1 18196945581262776090
13402501 40 17821447928343210684
1361 2 18262503923150470525
13782708 43 17604726451626454435
13911987 19 18336278894094841396
14932701 244 17054975301755945301
16752209 62 16199854078439375295
1813 80 17482551884759702950
19319366 153 18273492381938874771
20511986 3 17489293158026408936
21033648 29 18040150751385195660
22122407 14 18126302839504812417
22907989 373 17473538531000578964
23557571 272 17095819749852219651
23559900 14 16082783500214932891
23598291 2 17773320023878609835
238 59 18190997102258893918
350125 39 18193854849081049458
4409770 3 16112291527197232016
469060 322 17097203059892238191
474 4 18412542115355115696
5252454 2 18115315604348887508
574716 61 18059847385431193341
6287921 2 18260559947521209693
633830 44 18272933851353976020
81228 2 17468761144419937586

> <PUBCHEM_SHAPE_MULTIPOLES>
523.4
9.45
3.92
2.05
4.34
2.61
-1.09
-7.17
-1.1
-4.43
0.22
2.89
-0.5
0.4

> <PUBCHEM_SHAPE_SELFOVERLAP>
1132.945

> <PUBCHEM_SHAPE_VOLUME>
286

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$