22833655
  -OEChem-06042102493D

 74 78  0     1  0  0  0  0  0999 V2000
    3.3290   -0.0035    0.6995 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8140   -2.2864    0.4767 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1857    2.3129    0.9393 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2885   -4.5790    0.1565 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8372   -2.1897   -0.8313 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3281    0.2079   -0.2111 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6144    2.5887   -0.4867 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7034   -4.2674    2.2248 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5309   -3.0179    0.5835 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6442   -4.0175   -1.9803 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6753   -5.6626   -1.8158 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0151    5.3916   -1.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4499    5.8936   -0.5466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7061   -1.1591   -1.9327 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3180   -1.4089    0.3181 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8250   -1.1111   -0.0545 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3547   -1.1311   -0.0081 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9298    0.1963   -0.5026 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2561    1.3826    0.1873 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7333    1.2517    0.1577 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2253   -2.3799    0.5434 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1828   -3.4414    1.0196 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2733   -3.1763    1.4071 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1674   -3.0779    0.1708 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9517   -4.2705   -0.7581 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5374   -4.4654   -1.0503 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9037    2.1482    0.3600 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5715    1.4114    0.1630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4120    2.3730    0.1833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0470    3.2554   -0.6884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5608    3.7139   -0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9538    2.7757    0.5660 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8588    1.9112    0.5551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8858    4.2250   -0.6394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0845    1.1955    0.3451 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5387    4.5807   -0.1901 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7928    4.1090    0.1969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3610    0.4449   -0.7975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8934    1.0701    1.4746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4463   -0.4313   -0.8108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9789    0.1942    1.4612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2553   -0.5566    0.3185 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4626   -1.0200   -1.0875 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7040   -1.3260    1.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8447    0.2770   -1.5927 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6126    1.4795    1.2196 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3731    1.3391   -0.8782 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5269   -2.4699    1.5943 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5680   -3.2635   -0.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7135   -3.7229    1.9387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3674   -2.2602    2.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9559   -2.1467   -0.3700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3898   -5.1791   -0.3291 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9298   -3.6415   -1.6594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8674    2.6349    1.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4513    0.6666    0.9608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5460    0.8711   -0.7914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1015    2.8573   -1.7082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9677    3.8208   -0.4984 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5205   -2.0337   -1.7375 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4364    0.1550    0.7539 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3027    2.5248   -1.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9734    0.8728    0.8542 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6486    4.7796    0.2066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1685   -4.2553    3.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6305   -2.2352    1.1521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2571   -3.2241   -2.3882 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5029   -5.5846   -2.3200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7358    0.5364   -1.6820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6911    1.6477    2.3725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6009    0.1062    2.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4714    6.1447   -0.7091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0432   -0.9441   -2.6113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7608   -1.3634    1.1829 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 20  1  0  0  0  0
  2 21  1  0  0  0  0
  2 22  1  0  0  0  0
  3 20  1  0  0  0  0
  3 32  1  0  0  0  0
  4 22  1  0  0  0  0
  4 26  1  0  0  0  0
  5 17  1  0  0  0  0
  5 60  1  0  0  0  0
  6 18  1  0  0  0  0
  6 61  1  0  0  0  0
  7 19  1  0  0  0  0
  7 62  1  0  0  0  0
  8 23  1  0  0  0  0
  8 65  1  0  0  0  0
  9 24  1  0  0  0  0
  9 66  1  0  0  0  0
 10 25  1  0  0  0  0
 10 67  1  0  0  0  0
 11 26  1  0  0  0  0
 11 68  1  0  0  0  0
 12 34  2  0  0  0  0
 13 36  1  0  0  0  0
 13 72  1  0  0  0  0
 14 40  1  0  0  0  0
 14 73  1  0  0  0  0
 15 42  1  0  0  0  0
 15 74  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  1  0  0  0  0
 16 43  1  0  0  0  0
 17 18  1  0  0  0  0
 17 44  1  0  0  0  0
 18 19  1  0  0  0  0
 18 45  1  0  0  0  0
 19 20  1  0  0  0  0
 19 46  1  0  0  0  0
 20 47  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 22 23  1  0  0  0  0
 22 50  1  0  0  0  0
 23 24  1  0  0  0  0
 23 51  1  0  0  0  0
 24 25  1  0  0  0  0
 24 52  1  0  0  0  0
 25 26  1  0  0  0  0
 25 53  1  0  0  0  0
 26 54  1  0  0  0  0
 27 28  1  0  0  0  0
 27 30  1  0  0  0  0
 27 35  1  0  0  0  0
 27 55  1  0  0  0  0
 28 29  1  0  0  0  0
 28 56  1  0  0  0  0
 28 57  1  0  0  0  0
 29 31  2  0  0  0  0
 29 33  1  0  0  0  0
 30 34  1  0  0  0  0
 30 58  1  0  0  0  0
 30 59  1  0  0  0  0
 31 34  1  0  0  0  0
 31 36  1  0  0  0  0
 32 33  2  0  0  0  0
 32 37  1  0  0  0  0
 33 63  1  0  0  0  0
 35 38  2  0  0  0  0
 35 39  1  0  0  0  0
 36 37  2  0  0  0  0
 37 64  1  0  0  0  0
 38 40  1  0  0  0  0
 38 69  1  0  0  0  0
 39 41  2  0  0  0  0
 39 70  1  0  0  0  0
 40 42  2  0  0  0  0
 41 42  1  0  0  0  0
 41 71  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
22833655

> <PUBCHEM_CONFORMER_RMSD>
1.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
94
87
100
68
22
106
67
108
81
109
49
64
10
78
66
98
21
32
75
51
34
71
9
36
18
102
37
43
20
57
96
97
26
105
53
54
112
13
72
35
59
58
101
90
79
99
91
52
45
27
80
2
74
41
29
82
65
24
107
85
30
48
4
38
60
95
23
73
76
55
28
15
17
7
84
88
50
69
77
47
110
46
103
44
86
93
104
33
89
39
63
8
92
3
12
31
5
11
111
56
14
62
6
61
40
83
19
42
70
25
16

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
57
1 -0.56
10 -0.68
11 -0.68
12 -0.57
13 -0.53
14 -0.53
15 -0.53
16 0.28
17 0.28
18 0.28
19 0.28
2 -0.56
20 0.56
21 0.28
22 0.56
23 0.28
24 0.28
25 0.28
26 0.56
27 0.14
28 0.14
29 -0.14
3 -0.36
30 0.06
31 0.09
32 0.08
33 -0.15
34 0.42
35 -0.14
36 0.08
37 -0.15
38 -0.15
39 -0.15
4 -0.56
40 0.08
41 -0.15
42 0.08
5 -0.68
6 -0.68
60 0.4
61 0.4
62 0.4
63 0.15
64 0.15
65 0.4
66 0.4
67 0.4
68 0.4
69 0.15
7 -0.68
70 0.15
71 0.15
72 0.45
73 0.45
74 0.45
8 -0.68
9 -0.68

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
27
1 1 acceptor
1 10 acceptor
1 10 donor
1 11 acceptor
1 11 donor
1 12 acceptor
1 13 donor
1 14 donor
1 15 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
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 16 17 18 19 20 rings
6 27 28 29 30 31 34 rings
6 29 31 32 33 36 37 rings
6 35 38 39 40 41 42 rings
6 4 22 23 24 25 26 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
42

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
11

> <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>
719

> <PUBCHEM_CONFORMER_ID>
015C69F700000001

> <PUBCHEM_MMFF94_ENERGY>
127.7651

> <PUBCHEM_FEATURE_SELFOVERLAP>
137.243

> <PUBCHEM_SHAPE_FINGERPRINT>
10305334 12 18202005460806908047
10462674 296 17548979314059963982
11136131 41 18044366129207061586
11227688 84 18267288855688996925
11513181 2 18052818052907732374
13383661 66 17915756275321936654
1361 2 18410012165048956753
14068700 686 18265894661754002416
14143925 63 18410582777144815670
14394314 77 18337959983197783793
144659 178 18190746525514742164
15320291 9 17834105355899287961
15320467 1 18409729564616552362
15483637 11 17832706051285755034
15538507 32 18338242673581745468
15781502 589 18411418389451857074
15961568 22 18338802213357513723
16112460 7 18342183288330791585
16628084 112 18337106765968235510
19319366 153 17822006528085631098
19611394 137 18042986413897148467
20028762 73 18342739658805713057
20764821 26 18265329693154837351
21133410 62 18041826368873259815
463206 1 18338238279481898828
50677037 204 18198889469790209295
5309563 4 18408885097201347969
550186 72 18264208019770750933
6609424 69 17179441126233034570

> <PUBCHEM_SHAPE_MULTIPOLES>
776.3
14.01
9.08
1.31
0.22
1.02
-0.05
0.6
-0.43
-0.65
-2.28
1.12
1.34
0.28

> <PUBCHEM_SHAPE_SELFOVERLAP>
1679.064

> <PUBCHEM_SHAPE_VOLUME>
417.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
