21594897
  -OEChem-06042102493D

 66 73  0     1  0  0  0  0  0999 V2000
    4.4972   -1.8173    0.1236 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0199   -2.3952   -1.1962 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0059    0.8920    0.0372 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3801    1.9376    0.5994 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5304   -5.6362    2.9222 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7564   -1.0734   -0.2571 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1939    2.7977   -1.5593 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5128   -1.8945   -0.2225 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4062    4.3212   -2.0904 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7660    7.1181    1.5194 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9793   -1.0937   -1.0053 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4003   -2.9416   -1.5882 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5239   -2.0452   -2.1420 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3187   -2.0265   -1.1425 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4765   -0.7616   -0.6252 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8094   -0.1986   -0.4904 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9833   -3.6735   -0.4045 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1128   -0.2019   -1.5181 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9752   -3.0613    0.3807 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1722   -0.2985   -0.3254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6869   -1.3370   -0.6952 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5119   -4.9438   -0.0494 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4940   -3.7245    1.4950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3889    0.8729    0.2137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0736   -1.2850   -0.5620 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0339   -5.6009    1.0648 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0239   -4.9925    1.8349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6056   -0.1100   -0.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7808    0.9506    0.3580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0353    0.0071    0.1409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8629    0.9941    0.6240 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6050    2.8708   -0.4110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1872    0.4932    0.5188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0674   -0.7803   -0.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4439    3.9922    0.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4722    0.9746    0.8247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1465   -1.6204   -0.2958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4147   -1.1220    0.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5774    0.1520    0.5667 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3092    4.6702   -0.7765 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3595    4.3644    1.4240 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0902    5.7202   -0.2934 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1403    5.4142    1.9070 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0056    6.0923    1.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0567   -3.6341   -2.3638 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3639   -2.6673   -2.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1657   -1.4704   -3.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9574   -0.8069   -1.8671 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7788    0.4411   -2.3393 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5027    0.4406   -0.7200 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7352   -5.4263   -0.6371 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2643   -3.2471    2.0963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6786   -2.1304   -0.8698 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6621   -6.5872    1.3293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2003    1.8631    0.7774 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2041   -5.0712    3.3380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5671    1.9606    1.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6139    1.9625    1.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0070   -2.6066   -0.7234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5713    0.5251    0.8035 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6853    3.8637    2.1136 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7651    6.2497   -0.9617 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0681    5.7018    2.9524 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3086   -1.4050    0.0478 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0547    4.9000   -2.5265 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3043    7.4725    0.7908 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 19  1  0  0  0  0
  2 14  1  0  0  0  0
  2 21  1  0  0  0  0
  3 16  2  0  0  0  0
  4 24  1  0  0  0  0
  4 32  1  0  0  0  0
  5 27  1  0  0  0  0
  5 56  1  0  0  0  0
  6 30  1  0  0  0  0
  6 34  1  0  0  0  0
  7 32  2  0  0  0  0
  8 38  1  0  0  0  0
  8 64  1  0  0  0  0
  9 40  1  0  0  0  0
  9 65  1  0  0  0  0
 10 44  1  0  0  0  0
 10 66  1  0  0  0  0
 11 13  1  0  0  0  0
 11 16  1  0  0  0  0
 11 18  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 17  1  0  0  0  0
 12 45  1  0  0  0  0
 13 46  1  0  0  0  0
 13 47  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 17 19  2  0  0  0  0
 17 22  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 19 23  1  0  0  0  0
 20 21  2  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  2  0  0  0  0
 22 51  1  0  0  0  0
 23 27  2  0  0  0  0
 23 52  1  0  0  0  0
 24 29  2  0  0  0  0
 25 28  2  0  0  0  0
 25 53  1  0  0  0  0
 26 27  1  0  0  0  0
 26 54  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 55  1  0  0  0  0
 30 31  2  0  0  0  0
 31 33  1  0  0  0  0
 31 57  1  0  0  0  0
 32 35  1  0  0  0  0
 33 34  2  0  0  0  0
 33 36  1  0  0  0  0
 34 37  1  0  0  0  0
 35 40  2  0  0  0  0
 35 41  1  0  0  0  0
 36 39  2  0  0  0  0
 36 58  1  0  0  0  0
 37 38  2  0  0  0  0
 37 59  1  0  0  0  0
 38 39  1  0  0  0  0
 39 60  1  0  0  0  0
 40 42  1  0  0  0  0
 41 43  2  0  0  0  0
 41 61  1  0  0  0  0
 42 44  2  0  0  0  0
 42 62  1  0  0  0  0
 43 44  1  0  0  0  0
 43 63  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21594897

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
56
1 -0.36
10 -0.53
11 0.34
12 0.32
14 -0.04
15 -0.09
16 0.6
17 -0.14
19 0.08
2 -0.28
21 0.14
22 -0.15
23 -0.15
24 0.08
25 -0.15
26 -0.15
27 0.08
28 0.05
29 -0.15
3 -0.57
30 0.09
31 -0.15
32 0.63
34 0.14
35 0.09
36 -0.15
37 -0.15
38 0.08
39 -0.15
4 -0.23
40 0.08
41 -0.15
42 -0.15
43 -0.15
44 0.08
5 -0.53
51 0.15
52 0.15
53 0.15
54 0.15
55 0.15
56 0.45
57 0.15
58 0.15
59 0.15
6 -0.28
60 0.15
61 0.15
62 0.15
63 0.15
64 0.45
65 0.45
66 0.45
7 -0.57
8 -0.53
9 -0.53

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
17
1 1 acceptor
1 10 donor
1 2 acceptor
1 3 acceptor
1 5 donor
1 6 acceptor
1 7 acceptor
1 8 donor
1 9 donor
5 2 14 15 20 21 rings
5 6 30 31 33 34 rings
6 1 11 12 13 17 19 rings
6 11 12 13 14 15 16 rings
6 17 19 22 23 26 27 rings
6 20 21 24 25 28 29 rings
6 33 34 36 37 38 39 rings
6 35 40 41 42 43 44 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
44

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
96

> <PUBCHEM_CONFORMER_ID>
0149831100000001

> <PUBCHEM_MMFF94_ENERGY>
128.2996

> <PUBCHEM_FEATURE_SELFOVERLAP>
88.032

> <PUBCHEM_SHAPE_FINGERPRINT>
10675989 125 18199476634696223801
10721379 63 18271539683495221765
11136131 41 18266170824351442795
11297750 10 18187918423089854013
12522641 24 18342748446609955405
13782708 43 17822579292414259191
13835254 42 18125446298091349860
14150023 79 18267588094412754645
14394314 77 18194966228199362507
14705955 166 17760908664317161386
14910700 183 18338226176775216480
15200665 1 16901867306897362449
15347590 135 18189322503997255098
15351339 4 18271262598307819056
15439362 3 17982172520222437004
15484559 13 18197794378338175684
15664458 105 18335425630496619723
15890870 6 18264218057911182004
15927050 60 17841151374518569293
19301679 30 17906168456244610026
19315092 285 17678454152361212674
21344244 78 18191860133631404418
22311459 1 18411704300326891805
24771750 20 18268721678206182989
249999 5 18341053042302536933
3504750 166 17615968803469959355
3534868 343 18118984506983937414
397830 11 13973096810509018231
4073 2 18262809583215449755
563151 97 17838047470890438269
6058803 2 17396442520008927126
6679774 75 18118672448040847792
6695519 79 17762932117687999819
6697151 62 18267565937330226093
6700243 42 17340719325698008324
79837 15 17330273282651001968
9896288 288 17401476057807015226
9961470 85 17910113852532323244
9962374 69 18342731928577399511

> <PUBCHEM_SHAPE_MULTIPOLES>
846.81
17.45
10.39
1.66
58.66
13.75
-0.36
-13.79
-2.84
-24.05
-5.78
-2.86
-0.56
-2.1

> <PUBCHEM_SHAPE_SELFOVERLAP>
1959.918

> <PUBCHEM_SHAPE_VOLUME>
432.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
