146149760
  -OEChem-06142410133D

 47 49  0     0  0  0  0  0  0999 V2000
    2.1531    0.2031   -1.5152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3362    0.5112    0.4703 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1223   -0.8169   -2.4733 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9618    1.9947   -0.7242 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3890    2.3671    0.3150 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2769    0.5735    0.6325 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1391   -0.3001   -0.1626 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0612   -0.1915    0.8456 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9377   -0.2121   -1.0226 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1036    0.9993   -0.0961 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7755    0.7186   -0.7276 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7556   -0.1093    0.6604 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6368    0.7998    0.2857 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4593   -1.1010   -0.2679 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2802    0.4867   -0.3287 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1279   -2.1656    0.4922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1098    0.3547    0.4544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1505   -0.7775   -1.1370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2136   -0.4581    0.3193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7704   -0.0808    0.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6782   -0.6476   -1.4013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9974    0.4794    1.5174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3548    0.2595    1.3116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6255    0.0099   -0.7844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4976   -0.4539    1.0712 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6750   -3.0376    1.1098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6004    0.5943    1.1210 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5853    1.4321   -1.5404 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7849   -0.2712   -1.1990 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0150   -0.6366    1.2740 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4870    0.3005    1.3706 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5930    1.8059    0.7206 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8063    0.0942    1.1076 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1985   -0.5758   -0.8843 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7378   -1.5487   -0.9607 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5542    0.8224    1.5797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4902   -1.7979   -1.3232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7126   -0.0477   -1.7224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6434    0.7477    2.5093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0327    0.3617    2.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0317   -0.1148   -1.6784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9481   -1.4496    1.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3111   -0.2023    2.1205 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1602   -3.8110    1.6579 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2003    1.3526    0.6109 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1234   -0.3651    1.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4728    0.8921    2.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2 25  1  0  0  0  0
  2 27  1  0  0  0  0
  3 21  2  0  0  0  0
  4  5  2  0  0  0  0
  4 10  1  0  0  0  0
  5 10  1  0  0  0  0
  6 15  1  0  0  0  0
  6 17  1  0  0  0  0
  6 36  1  0  0  0  0
  7  8  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 19  2  0  0  0  0
  9 20  2  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 14  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 15  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 16  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 16 26  3  0  0  0  0
 17 22  1  0  0  0  0
 17 24  2  0  0  0  0
 18 19  1  0  0  0  0
 18 21  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 25  1  0  0  0  0
 20 23  1  0  0  0  0
 22 23  2  0  0  0  0
 22 39  1  0  0  0  0
 23 40  1  0  0  0  0
 24 41  1  0  0  0  0
 25 42  1  0  0  0  0
 25 43  1  0  0  0  0
 26 44  1  0  0  0  0
 27 45  1  0  0  0  0
 27 46  1  0  0  0  0
 27 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146149760

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.57
10 0.23
11 0.09
12 0.09
13 0.06
14 0.2
15 0.57
16 -0.2
17 0.12
18 0.12
19 0.33
2 -0.56
20 0.43
21 0.57
22 -0.15
23 -0.15
24 0.16
25 0.34
26 -0.18
27 0.28
3 -0.57
36 0.37
39 0.15
4 -0.21
40 0.15
41 0.15
44 0.18
5 -0.21
6 -0.55
7 -0.11
8 -0.51
9 -0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 26 hydrophobe
1 3 acceptor
1 6 donor
1 8 acceptor
5 7 8 18 19 21 rings
6 9 17 20 22 23 24 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
-1

> <PUBCHEM_CONFORMER_ID>
08B6118000000001

> <PUBCHEM_MMFF94_ENERGY>
61.5134

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.597

> <PUBCHEM_SHAPE_FINGERPRINT>
10066227 49 18187643570937006154
10299344 5 18202563994795470198
10391435 84 14907896098267985431
11135926 11 17561358453135566367
11315181 36 14117524277050518131
11638347 137 18261115166544229258
11719270 70 16487262067037872764
12089408 11 18272652368282949473
12236239 1 18131633408977015316
12838862 33 16200428036325378357
13533116 47 18410570696435669216
13668630 136 17676206879384378770
13914758 101 18335981982916355112
14359421 15 17387691614791899898
14444916 359 17313106337066164883
15131766 46 17983010352457176852
15183329 4 13912321270575041550
15247644 1 18041002878263134155
15419008 47 17240755224599536948
15461852 350 13695588845574677291
15510794 2 17822015336667805762
15716309 27 18343865528067659372
1577012 14 17989203793917654716
16087824 20 16916519065160916945
17093844 174 14477240475218124095
1818759 1 15574439816997604401
19611394 137 12829789444249618773
20105231 36 16370728123443732579
2026 5 18044085767006883386
21267235 1 14996284730318974413
21362267 20 18335706104984762987
21781055 127 16516259414071930021
21792934 111 16056879105174644976
23035841 295 17489870457380656759
23081809 10 18272656757871791192
23522609 53 17844552056852678784
23559900 14 18264485268309530616
23569943 247 17824256004628224530
2835820 82 18265614287159864482
3044373 193 17748832951578854676
335352 9 16630811024280279833
34797466 226 17023187158889269932
4073 2 17631731711118304982
4325135 7 17346607395101303708
437795 160 15267048277520830799
4760202 170 13398623931877625059
5283156 175 18202284693261998584
59755656 215 16515680031768871466
59755656 520 18340200890504875767
6201320 215 18270117886882135281
9962374 69 18336253618998703402

> <PUBCHEM_SHAPE_MULTIPOLES>
508.15
31.03
1.72
1.46
2.05
0.66
0.46
9.34
-6.56
6.96
-0.3
-2.07
0.19
-1.85

> <PUBCHEM_SHAPE_SELFOVERLAP>
1060.345

> <PUBCHEM_SHAPE_VOLUME>
285.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
