24881330
  -OEChem-05102423013D

 58 60  0     0  0  0  0  0  0999 V2000
   -2.3570   -2.8875   -0.4260 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6751    2.2510   -1.0899 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5594    2.7914    1.4123 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7030   -1.2558   -0.0877 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7019   -0.1089    0.9463 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6639    1.7425    1.1656 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3515   -1.8935   -0.2025 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2965   -1.0470    0.1916 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4314    0.1649   -0.2365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8810   -0.3014   -0.3903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4541   -1.0055   -0.3822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8603    0.8629   -0.2139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9994   -0.5748   -0.1984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3183    0.4219   -0.3323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0020   -1.7249   -0.2630 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2898    1.5687   -0.1427 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4937   -2.0114   -0.0829 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8988   -2.1209    0.1172 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7196   -1.3757    0.1132 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1615   -1.4670    0.3184 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4702    0.9618    1.5286 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4469   -3.3923   -0.2748 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3631   -0.3277    1.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8520   -3.5017   -0.0747 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8157    2.0528    0.5454 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6260   -4.1374   -0.2707 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8525    1.8650   -0.3685 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0988    3.2492    0.5505 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1722    2.8736   -1.2775 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4185    4.2578   -0.3585 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4552    4.0699   -1.2725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2059    0.9279   -0.9912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2981    0.6319    0.7468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0215   -0.7527   -1.3798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0988   -1.0770    0.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5756   -1.4679   -1.3696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6999   -1.7784    0.3569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6530    1.6371   -0.9633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7015    1.3310    0.7657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7317    0.1537   -0.9733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8824   -0.0840    0.7757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5037   -0.0144   -1.3212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5357   -0.3623    0.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5814   -0.2551    0.0531 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7372   -0.2965    0.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3846    0.5281    1.9519 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9005    1.3659    2.3742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4616   -3.9553   -0.4351 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7116    0.3186    1.6287 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7582   -4.1027   -0.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5907   -5.2128   -0.4199 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4508    1.1260    1.9412 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4235    0.9405   -0.3804 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2874    3.4077    1.2559 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9804    2.7280   -1.9883 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8598    5.1892   -0.3550 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7042    4.8553   -1.9801 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9365    3.4929    1.6676 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2 16  2  0  0  0  0
  3  6  1  0  0  0  0
  3 58  1  0  0  0  0
  4 15  1  0  0  0  0
  4 17  1  0  0  0  0
  4 44  1  0  0  0  0
  5  8  1  0  0  0  0
  5 21  1  0  0  0  0
  5 23  1  0  0  0  0
  6 16  1  0  0  0  0
  6 52  1  0  0  0  0
  7  8  2  0  0  0  0
  7 20  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 12  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 13  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 14  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 15  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 16  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 17 19  1  0  0  0  0
 17 22  2  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 24  1  0  0  0  0
 19 45  1  0  0  0  0
 20 23  2  0  0  0  0
 21 25  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 22 26  1  0  0  0  0
 22 48  1  0  0  0  0
 23 49  1  0  0  0  0
 24 26  2  0  0  0  0
 24 50  1  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
 26 51  1  0  0  0  0
 27 29  1  0  0  0  0
 27 53  1  0  0  0  0
 28 30  2  0  0  0  0
 28 54  1  0  0  0  0
 29 31  2  0  0  0  0
 29 55  1  0  0  0  0
 30 31  1  0  0  0  0
 30 56  1  0  0  0  0
 31 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24881330

> <PUBCHEM_CONFORMER_RMSD>
1.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
40
1 -0.57
13 0.06
14 0.06
15 0.57
16 0.57
17 0.12
18 0.05
19 -0.15
2 -0.57
20 0.17
21 0.4
22 -0.15
23 -0.3
24 -0.15
25 -0.14
26 -0.15
27 -0.15
28 -0.15
29 -0.15
3 -0.44
30 -0.15
31 -0.15
4 -0.55
44 0.37
45 0.15
48 0.15
49 0.15
5 0.31
50 0.15
51 0.15
52 0.37
53 0.15
54 0.15
55 0.15
56 0.15
57 0.15
58 0.4
6 -0.39
7 -0.23
8 -0.42

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 4 donor
1 6 donor
3 10 12 14 hydrophobe
3 9 11 13 hydrophobe
5 5 7 8 20 23 rings
6 17 18 19 22 24 26 rings
6 25 27 28 29 30 31 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
6

> <PUBCHEM_CONFORMER_ID>
017BA8B200000001

> <PUBCHEM_MMFF94_ENERGY>
63.152

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.671

> <PUBCHEM_SHAPE_FINGERPRINT>
11211813 74 18411419505409234645
11374522 155 18334858355137045653
11421887 21 18342748438247478092
11421887 45 18196358428901057964
11578821 258 18339074901200701077
11607047 141 17823407198399239282
12125137 17 18272095981230227825
12539765 74 18273217508069332358
13530399 1 18129947776907846817
13553643 46 18335416821624995333
13944108 23 18339079406668496720
14142895 15 18413102884256967759
14537116 161 17346597487049290368
14617042 71 18411138031118442797
14747282 540 18336264626552069108
14919807 6 12535083975254635379
15604295 49 18261948541631863229
15773879 343 18272367586003054441
15840311 113 18409730647038319990
15890870 6 18411701028284726024
16728433 110 18409448052420102469
19301679 30 8358272440606051022
19302320 297 18334286575062783200
2026 5 9367351436057322497
20609170 45 18338811053470387260
20691028 202 18266734869864376686
20766409 102 18272090445539992641
20982279 24 12175335973017239693
21130991 4 10591771965214658084
21585482 111 18336267937670523668
21895431 317 8574715698322327737
23569914 152 18057910034439966860
23569943 247 9943266847134818813
24771293 8 18334008428548759279
25242607 90 11746937603281655163
3711267 37 18272660017915616441
3918712 181 18340764970572876376
406291 66 9079126561088557148
4073 2 18408039628826973291
444735 82 18411417293585563845
45270241 37 18202004274953602167
54583773 228 18340762758949490911
5718773 13 9727368930586466598
57676310 115 18188496912947459452
57676310 78 17703518671959145542

> <PUBCHEM_SHAPE_MULTIPOLES>
595.45
39.21
5.61
1.03
111.96
0.82
-0.14
58.03
-1.95
-9.06
1.05
-0.46
0.73
-3.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
1247.791

> <PUBCHEM_SHAPE_VOLUME>
335.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$