70252502
  -OEChem-04192402303D

 52 52  0     1  0  0  0  0  0999 V2000
    1.2107    0.9273   -0.3842 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0600   -0.8863    0.5284 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5048   -2.3081    0.7359 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8330   -0.5448    0.9719 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5143    1.8841    0.9995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3699   -1.1336   -0.7166 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8645   -2.9899   -1.7576 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5102   -4.9350    0.0911 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8074    2.1964    1.9558 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2842    3.2664    0.7054 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1994    1.4764   -0.4663 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4466   -0.8827    0.6870 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2398   -0.4822   -0.1661 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7415   -0.3408    0.0792 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6216    1.1529   -0.2240 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3710    1.4131   -1.0704 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9907   -1.2126   -0.3796 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3524   -0.8488    0.2514 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8736   -2.6980   -0.7740 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4971    0.6288    0.6753 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1519    2.8971   -1.3411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0470   -3.6567    0.4074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8838    0.9798    1.2177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6179    2.7222   -0.3439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3973    3.3749   -1.6822 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3299   -0.5351    1.7199 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3041   -0.9912   -1.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9741   -0.8921   -0.8405 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5274    1.5030   -0.7325 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4573    0.8931   -2.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8998   -0.6268   -1.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5410   -1.4651    1.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1010   -2.8850   -1.2388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7513    0.8483    1.4500 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8111    3.4291   -0.4468 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3748    3.0240   -2.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0630    3.3721   -1.7178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1047   -3.7948    0.6535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5140   -3.2955    1.2920 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6085   -2.6380   -0.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6321   -0.1929    0.5438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2338    0.2032    1.9055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6196    1.1022    0.4158 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6498    2.8248    0.7956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5015    1.1621   -1.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4330   -2.0995   -0.8028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7764   -3.9299   -1.9906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6452   -5.5024    0.8692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7012    2.3824    2.2905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3550    3.7351   -2.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7172    4.2236   -1.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9685    2.6617   -2.3916 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 16  1  0  0  0  0
  2 13  1  0  0  0  0
  2 17  1  0  0  0  0
  3 12  1  0  0  0  0
  3 40  1  0  0  0  0
  4 14  1  0  0  0  0
  4 41  1  0  0  0  0
  5 15  1  0  0  0  0
  5 44  1  0  0  0  0
  6 18  1  0  0  0  0
  6 46  1  0  0  0  0
  7 19  1  0  0  0  0
  7 47  1  0  0  0  0
  8 22  1  0  0  0  0
  8 48  1  0  0  0  0
  9 23  1  0  0  0  0
  9 49  1  0  0  0  0
 10 24  2  0  0  0  0
 11 20  1  0  0  0  0
 11 24  1  0  0  0  0
 11 45  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 15  1  0  0  0  0
 14 28  1  0  0  0  0
 15 16  1  0  0  0  0
 15 29  1  0  0  0  0
 16 21  1  0  0  0  0
 16 30  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 31  1  0  0  0  0
 18 20  1  0  0  0  0
 18 32  1  0  0  0  0
 19 22  1  0  0  0  0
 19 33  1  0  0  0  0
 20 23  1  0  0  0  0
 20 34  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
 23 42  1  0  0  0  0
 23 43  1  0  0  0  0
 24 25  1  0  0  0  0
 25 50  1  0  0  0  0
 25 51  1  0  0  0  0
 25 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70252502

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.56
10 -0.57
11 -0.73
12 0.28
13 0.56
14 0.28
15 0.28
16 0.28
17 0.28
18 0.28
19 0.28
2 -0.56
20 0.3
22 0.28
23 0.28
24 0.57
25 0.06
3 -0.68
4 -0.68
40 0.4
41 0.4
44 0.4
45 0.37
46 0.4
47 0.4
48 0.4
49 0.4
5 -0.68
6 -0.68
7 -0.68
8 -0.68
9 -0.68

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
19
1 1 acceptor
1 10 acceptor
1 11 donor
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 acceptor
1 7 donor
1 8 acceptor
1 8 donor
1 9 acceptor
1 9 donor
6 1 12 13 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
9

> <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>
042FF7D600000001

> <PUBCHEM_MMFF94_ENERGY>
62.1572

> <PUBCHEM_FEATURE_SELFOVERLAP>
96.532

> <PUBCHEM_SHAPE_FINGERPRINT>
1100329 8 17907024229015492419
12553582 1 17618793890991238422
12633257 1 18272090470175094496
12788726 201 18056486277554704823
13140716 1 18264772249713460600
14178342 30 18265040513687643842
14251757 5 18339101332075149134
14363568 33 17763479321938229298
16728300 4 17534044281977827610
19591789 44 18048879589888990662
20261772 1 18335710411823122712
20905425 154 17044592699707630661
21033648 29 18198043812627022280
21524375 3 18271246023864830955
21731228 192 18341337686621837587
2334 1 17831866024671049020
23402539 116 18200582709476594487
23557571 272 17915468396485515056
2748010 2 17328873089073931101
350125 39 18265057942042483872
58807428 26 18340215081049967083
6438718 38 17988645245683141687
7064713 232 18271251525570543257
7471813 234 17479722162709462366
7832392 63 18337957887005212678
81228 2 18198049490293913299
9862522 239 18191572065325395500

> <PUBCHEM_SHAPE_MULTIPOLES>
450.81
6.79
5.18
1.35
3.89
2.82
0.08
-2.09
-2.39
-2.73
1.18
-0.63
-0.59
-1.65

> <PUBCHEM_SHAPE_SELFOVERLAP>
896.849

> <PUBCHEM_SHAPE_VOLUME>
263.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$