20242
  -OEChem-05191308423D

 60 63  0     1  0  0  0  0  0999 V2000
    4.9830   -0.1027   -0.8318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9995    2.1291   -1.0275 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9705   -1.5743   -1.0139 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4094   -2.3731   -0.8438 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8267    2.7319    1.0778 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7582   -0.8640    1.0729 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0935    0.9926    0.3463 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2771    0.5473    1.5867 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8932   -0.1138    1.3192 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1046    0.6683    0.2426 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8234   -0.3114   -0.0422 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2297    1.5677   -0.7888 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2637   -0.3513    2.3487 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9290    0.8194   -1.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1546   -1.0042    1.2860 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8784   -1.6171    0.9832 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1108    2.0970    0.7373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2450    0.0449   -0.0695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5524   -2.1578    0.9951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5341   -1.2927    0.2515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2260    0.8200   -0.7127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7945   -1.8236   -0.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6901   -1.2262   -1.1650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4708    0.2787   -1.0319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7549   -1.0438   -0.7095 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8811   -0.8549   -1.9953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3530    3.0288   -0.0109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9347   -1.4168   -0.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0674    4.4338   -0.4517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2336   -2.0318   -0.4343 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0651    1.4322    2.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3396   -0.0201    2.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0710    1.6678    0.6626 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1515   -0.9487   -0.6257 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8111    1.6104   -1.7185 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9638    2.6067   -0.5498 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7808   -1.0814    3.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8901    0.2675    3.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3666    1.3760   -1.8061 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1376   -0.1569   -1.4989 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2098   -0.9037    1.5644 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9364   -2.0763    1.2264 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4563   -2.2016    1.7047 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3152   -1.8097   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8421    1.7516    1.4749 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6725    2.4417   -0.1386 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5992    2.9674    1.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8952   -2.2422    2.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5480   -3.1679    0.5677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0284   -2.8539    0.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2203    0.8901   -1.5286 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5365   -0.1912   -1.4259 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5523   -0.3722   -2.9190 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4397   -1.7590   -2.2536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0010    4.5435   -0.6636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3375    5.1275    0.3495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6631    4.6715   -1.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5940   -1.5378   -1.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9775   -1.8981    0.3563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0955   -3.1018   -0.6075 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 23  1  0  0  0  0
  2 21  1  0  0  0  0
  2 27  1  0  0  0  0
  3 25  1  0  0  0  0
  3 28  1  0  0  0  0
  4 23  2  0  0  0  0
  5 27  2  0  0  0  0
  6 28  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 17  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 31  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
  9 32  1  0  0  0  0
 10 14  1  0  0  0  0
 10 18  1  0  0  0  0
 10 33  1  0  0  0  0
 11 15  1  0  0  0  0
 11 34  1  0  0  0  0
 12 14  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 15  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 19  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 20 22  1  0  0  0  0
 21 24  2  0  0  0  0
 22 25  2  0  0  0  0
 22 50  1  0  0  0  0
 23 26  1  0  0  0  0
 24 25  1  0  0  0  0
 24 51  1  0  0  0  0
 26 52  1  0  0  0  0
 26 53  1  0  0  0  0
 26 54  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 55  1  0  0  0  0
 29 56  1  0  0  0  0
 29 57  1  0  0  0  0
 30 58  1  0  0  0  0
 30 59  1  0  0  0  0
 30 60  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
20242

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
13
30
70
110
66
111
35
61
109
105
75
14
57
91
78
63
74
65
53
98
24
99
113
90
25
56
51
95
106
104
36
38
58
84
116
67
97
43
77
42
103
37
8
93
83
101
114
7
29
60
72
39
41
34
4
87
115
22
54
73
79
32
23
102
26
47
81
76
88
15
96
10
50
3
82
68
100
21
27
69
12
108
6
52
94
40
44
80
71
92
59
5
28
86
48
19
46
2
89
45
9
31
16
20
33
107
49
18
117
64
112
62
11
55
17
85

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.43
10 0.14
11 0.28
18 -0.14
19 0.14
2 -0.23
20 -0.14
21 0.08
22 -0.15
23 0.66
24 -0.15
25 0.08
26 0.06
27 0.66
28 0.66
29 0.06
3 -0.23
30 0.06
4 -0.57
5 -0.57
50 0.15
51 0.15
6 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 4 acceptor
1 5 acceptor
1 6 acceptor
5 7 8 11 13 15 rings
6 18 20 21 22 24 25 rings
6 7 8 9 10 12 14 rings
6 9 10 16 18 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00004F1200000001

> <PUBCHEM_MMFF94_ENERGY>
100.9737

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.716

> <PUBCHEM_SHAPE_FINGERPRINT>
10190108 129 18337688442585346331
10670039 82 18261393313026475252
11961588 58 16732991950963301190
12107698 1 18412827988658094430
12516196 113 18264480849600202115
12616971 3 13830123993037573666
12788726 201 18260825995102032465
12954195 1 18341052908667680661
13140716 1 18044926012036329531
13383668 40 16699794258334815717
13533116 47 18059857311279884162
13540713 5 17752194003257121850
13673619 4 18060422421306313298
13690498 29 18342178834755634798
13782708 43 17489304213483160879
14294032 229 18193843644081599361
14347332 77 18411413977691502326
14910302 57 17917419964868148110
14955137 171 18265338490139714955
16090146 7 17313684696945440698
16994733 274 14779530276674066591
17349148 13 18113611292347972859
19311894 1 18126571107077350472
21267235 1 18186513319705734859
21641784 216 17822002095505223973
21792964 463 16661493887747653165
21857420 4 16116787378740790622
22122407 14 14562817633723401294
221357 26 18412263947851486350
2297311 6 18410576188944518871
23559900 14 18341044194696170612
23569914 152 17476329740152540695
23569943 247 18271529693591929339
244849 19 17560217156029469008
25147074 1 17749945549570885850
3004659 81 18114177579427647503
34797466 226 18339922731590693620
350125 39 18339083679358453523
4098825 35 18202290203990298224
46194498 28 18272371997186765292
469060 322 18408887339443432393
59755656 215 18335136492781891687
59755656 520 18128261073803074241

> <PUBCHEM_SHAPE_MULTIPOLES>
582.17
14.4
3.31
1.58
2.23
3.68
-0.26
-9.65
5.2
2.97
0.19
-2.09
-0.28
0.67

> <PUBCHEM_SHAPE_SELFOVERLAP>
1249.292

> <PUBCHEM_SHAPE_VOLUME>
316.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$