229455
  -OEChem-07012622333D

 64 68  0     1  0  0  0  0  0999 V2000
    1.9976   -0.1963   -0.1721 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7529    1.1799   -0.6801 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1651   -1.6896   -1.4874 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4961   -1.2385   -0.1894 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4516   -0.1452    0.1096 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8574   -0.9335    0.4377 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3868    0.4108   -0.1439 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9410    1.1657   -0.5181 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7734   -0.7745   -0.5816 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7758   -2.5311    0.1846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3430    1.5500   -0.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7649    0.7886    0.4807 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6906   -2.2661   -0.2023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8738   -2.0513    0.1757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1633    0.0816    1.6155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2142   -1.7238    0.8240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7431   -0.3763    0.3991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3298    2.0586   -0.1888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7938    2.2910    0.1401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0244   -0.2524    0.0177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6088    1.0832   -0.2426 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1363   -0.7514   -0.7029 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3490   -0.0250   -0.1672 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6495   -0.5801   -0.7473 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8546    0.1504   -0.2141 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3278    1.2678   -0.8866 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4726   -0.3050    0.9416 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4432    1.9443   -0.3930 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5880    0.3716    1.4352 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0733    1.4963    0.7678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6524   -1.2831   -1.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7478   -0.8363    1.5250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5443    0.2576   -1.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9832    1.0655   -1.6106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2375    1.9811   -0.3112 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6791   -0.6658   -1.6714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1795   -3.3957   -0.3523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8563   -2.7396    1.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2841    1.8749    1.0332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6702    2.4242   -0.5863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6143    1.0046    1.5480 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3577   -2.5288    0.6266 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9678   -2.8965   -1.0546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5086   -3.0006    0.5843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0076   -2.1979   -0.9038 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2289   -0.8150    2.1058 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5832    0.8732    1.7498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0512    0.3869    2.1753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0967   -1.7196    1.9154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9256   -2.5249    0.5898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2206    1.9816   -1.2791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7579    2.9382    0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1610    3.1564   -0.4220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9370    2.4864    1.2083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6936   -1.1036   -0.0445 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3501   -0.1255    0.9244 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2484    1.0369   -0.4205 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7380   -1.6513   -0.5225 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6338   -0.5153   -1.8433 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8428    1.6258   -1.7903 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1011   -1.1787    1.4695 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8208    2.8204   -0.9121 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0784    0.0232    2.3396 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9416    2.0233    1.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 22  1  0  0  0  0
  2 21  2  0  0  0  0
  3 22  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 31  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 32  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 33  1  0  0  0  0
  8 11  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 13  1  0  0  0  0
  9 36  1  0  0  0  0
 10 13  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 41  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 16  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
 15 48  1  0  0  0  0
 16 17  1  0  0  0  0
 16 49  1  0  0  0  0
 16 50  1  0  0  0  0
 17 20  2  0  0  0  0
 18 19  1  0  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
 19 21  1  0  0  0  0
 19 53  1  0  0  0  0
 19 54  1  0  0  0  0
 20 21  1  0  0  0  0
 20 55  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 56  1  0  0  0  0
 23 57  1  0  0  0  0
 24 25  1  0  0  0  0
 24 58  1  0  0  0  0
 24 59  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 60  1  0  0  0  0
 27 29  2  0  0  0  0
 27 61  1  0  0  0  0
 28 30  2  0  0  0  0
 28 62  1  0  0  0  0
 29 30  1  0  0  0  0
 29 63  1  0  0  0  0
 30 64  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
229455

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.43
12 0.14
16 0.14
17 -0.28
19 0.06
2 -0.57
20 -0.14
21 0.49
22 0.66
23 0.06
24 0.14
25 -0.14
26 -0.15
27 -0.15
28 -0.15
29 -0.15
3 -0.57
30 -0.15
55 0.15
60 0.15
61 0.15
62 0.15
63 0.15
64 0.15
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
5 4 5 9 10 13 rings
6 12 17 18 19 20 21 rings
6 25 26 27 28 29 30 rings
6 4 5 6 7 8 11 rings
6 6 7 12 14 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <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>
8

> <PUBCHEM_CONFORMER_ID>
0003804F00000001

> <PUBCHEM_MMFF94_ENERGY>
79.1974

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.621

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18408604786571789234
10076449 9 17346878971037649003
10411042 1 17905050610350961467
10533779 47 14562812105995476280
10835480 77 18343023267906474694
11135926 11 15068615007192953211
11315181 36 17918278645617259265
11456790 92 15719398325606816533
11578821 258 18341615940463974848
12133447 93 18269288876083038516
125118 31 18408889555741352516
12741549 16 14562535081643634479
12838862 33 18335128783504888989
13553643 46 17894345583968195300
13685833 64 11025800899118969822
13811026 1 18343586214176839006
14118638 360 16702030729900668818
14216079 64 10881399829651633400
14251764 18 18113619015057691820
14856354 85 13254790249096424749
150020 25 18060429006192818070
15131766 46 14348084224437941262
15289351 153 18059294263206827602
15461852 350 17846495967713817375
1577012 14 17530975721798442902
15840311 113 18260548901762200822
16989713 51 17488175101004630559
17093844 174 18260552234271648755
1818759 1 11169910572541285144
18608769 82 18412543232152231008
20105231 36 10807927185555399901
20554085 129 18131340904999549314
21033648 29 17774425210328893474
21150785 3 14836401428123537173
22224240 67 18333452019155185510
23559900 14 18201999949519906673
23576562 1 16199571610660899321
246663 6 8214142962645792020
24771293 8 18412830153464536437
249057 3 15769768083056991108
306946 40 17131823306076522432
335352 9 18411134754195266917
4073 2 18260838106741729658
4403749 210 17702657908335258454
44802255 64 16916781856660605189
5470011 282 12823291313111736088
5937810 71 17489033652403711865
6201320 215 15647597966572685237
636775 72 18340770343540267737
636775 8 12535338031128349437
99344 41 18335139795621856446

> <PUBCHEM_SHAPE_MULTIPOLES>
599.78
28.71
2.29
1.03
36.11
0.23
-0.16
-17.23
-2.76
-1.96
0.14
1.27
0.06
0.81

> <PUBCHEM_SHAPE_SELFOVERLAP>
1290.35

> <PUBCHEM_SHAPE_VOLUME>
325.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
