69875265
  -OEChem-05082422573D

 45 47  0     1  0  0  0  0  0999 V2000
   -3.2345    2.2288    0.1958 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.8986    1.0822    0.7223 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2582    0.8929   -1.9727 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9623    3.0105   -0.2977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6596    2.2355    0.5691 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4172    3.6130   -0.6201 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3513    1.0999   -0.9562 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1620    2.0535    1.3624 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0319   -1.0657   -0.4409 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6708   -3.0709   -1.3454 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8847   -0.7290    2.8749 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9961   -0.8306    0.8751 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4406   -2.7829    0.6334 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8574   -4.6499   -0.7450 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7390    0.2523   -0.1209 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9852    1.0949   -1.3899 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7801    2.5244   -0.9272 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6858    2.3705    0.1136 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0073   -0.0475    0.6923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7175    2.3967   -0.4787 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6655   -0.4703    2.1185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1787   -1.4825    0.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5024   -2.0532   -1.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3841   -2.7276   -0.5378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5671   -3.3827   -0.2108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1058   -1.5621    1.1167 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2285    0.8628   -2.1503 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5346    3.2080   -1.7452 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7637    3.1132    0.9153 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6315    0.8515    0.7603 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6199   -0.8131    0.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8559    1.5827   -1.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8931    3.3514   -0.9840 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0526   -1.3773    2.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1100    0.3120    2.6449 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124   -0.0336   -2.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4526   -1.9861   -1.7755 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7711    3.9065    0.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4101   -1.4821    2.4326 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6407   -1.0605    3.8073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8286   -1.1104    1.7878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7235   -5.1057   -0.4920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2071   -5.0999   -1.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3195    3.8925   -0.8844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2388    0.8615   -1.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  2  0  0  0  0
  2 15  1  0  0  0  0
  2 18  1  0  0  0  0
  3 16  1  0  0  0  0
  3 36  1  0  0  0  0
  4 17  1  0  0  0  0
  4 38  1  0  0  0  0
  5 20  1  0  0  0  0
  6 44  1  0  0  0  0
  7 45  1  0  0  0  0
  9 15  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 23  2  0  0  0  0
 10 24  1  0  0  0  0
 11 21  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 22  2  0  0  0  0
 12 26  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  2  0  0  0  0
 14 25  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 16 27  1  0  0  0  0
 17 18  1  0  0  0  0
 17 28  1  0  0  0  0
 18 20  1  0  0  0  0
 18 29  1  0  0  0  0
 19 21  1  0  0  0  0
 19 30  1  0  0  0  0
 19 31  1  0  0  0  0
 20 32  1  0  0  0  0
 20 33  1  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
 22 24  1  0  0  0  0
 23 37  1  0  0  0  0
 24 25  2  0  0  0  0
 26 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69875265

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
81
20
94
93
108
97
80
54
68
43
46
86
36
56
91
62
42
31
83
73
29
17
28
78
58
85
74
34
10
35
106
21
70
52
110
57
15
30
104
100
8
107
14
96
19
40
4
82
75
45
102
95
101
38
109
98
66
77
59
13
61
76
72
84
103
12
50
79
51
9
87
16
39
89
22
44
65
92
18
32
3
64
99
2
90
33
88
67
47
27
5
71
7
37
41
69
105
49
25
6
24
55
26
23
53
11
48
60
63

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
35
1 1.51
10 -0.57
11 -0.99
12 -0.57
13 -0.62
14 -0.9
15 0.54
16 0.28
17 0.28
18 0.28
2 -0.56
20 0.28
21 0.27
22 0.11
23 0.04
24 0.23
25 0.41
26 0.47
3 -0.68
36 0.4
37 0.15
38 0.4
39 0.36
4 -0.68
40 0.36
41 0.15
42 0.4
43 0.4
44 0.5
45 0.5
5 -0.55
6 -0.77
7 -0.77
8 -0.7
9 0.05

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
19
1 11 cation
1 11 donor
1 14 cation
1 14 donor
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 6 acceptor
1 7 acceptor
1 8 acceptor
3 12 13 26 cation
3 9 10 23 cation
3 9 12 22 cation
4 1 6 7 8 anion
5 2 15 16 17 18 rings
5 9 10 22 23 24 rings
6 12 13 22 24 25 26 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
3

> <PUBCHEM_CONFORMER_ID>
042A364100000001

> <PUBCHEM_MMFF94_ENERGY>
27.3612

> <PUBCHEM_FEATURE_SELFOVERLAP>
97.079

> <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 18121232123114191477
10759866 29 17822576130363040660
11578080 2 17631743784761926128
12035758 1 18124034525214559682
13140716 1 18410016558600313032
13965767 371 17983034510982383995
14178342 30 17836076780306646809
14787075 74 17263842486813721070
14863182 85 18123187896544042389
15338160 23 17837729596182231688
17093844 170 17687747142617571280
17492 54 17322996293659632958
20905425 154 18050851318663052948
21344244 78 17618755382330358970
23419403 2 17047646606307478722
238 59 18263072241860822141
25222932 49 17027446735396191545
2748010 2 18196677110682659371
6443956 14 17616539458347023485
7832392 63 16973943575495310870
81228 2 17543855336492251410

> <PUBCHEM_SHAPE_MULTIPOLES>
467.95
5.62
5.35
1.72
0.62
1.09
0.79
-2.68
1.55
5.13
-1.43
-1.76
0.51
-1.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
984.432

> <PUBCHEM_SHAPE_VOLUME>
265.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$