15433
  -OEChem-04262420213D

 47 46  0     0  0  0  0  0  0999 V2000
    6.0660    0.9480    1.1795 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.1016    0.1195    0.0791 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.0233    0.2144   -0.0817 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2982   -0.6332   -0.0353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2606   -0.6181   -0.1277 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6202    0.1423   -0.0658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5011    0.2781   -0.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8757   -0.7114    0.0289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8176   -0.5041   -0.0968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0576    0.3925   -0.0748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3414   -0.4388   -0.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5807    0.4557    0.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2090    0.9734   -1.1601 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3266   -0.7559    0.1783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8645   -0.3736    0.0676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0972    0.5113    0.1628 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0597    0.8683   -0.9617 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0045    0.8692    0.7982 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2883   -1.3322   -0.8814 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2749   -1.2487    0.8730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2751   -1.2246   -1.0408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2791   -1.3107    0.7223 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6013    0.8772    0.7482 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6213    0.7179   -0.9979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4668    0.8982    0.8235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4821    0.9647   -0.9364 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9687   -1.3822   -0.8326 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8679   -1.3082    0.9486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8480   -1.1395   -0.9907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8402   -1.1764    0.7700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0662    1.0295   -0.9672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0115    1.0565    0.7969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3972   -1.0869   -0.9005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3188   -1.0926    0.8629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5328    1.0866    0.9399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5943    1.1268   -0.8234 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4568    1.7635   -1.1132 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2028    1.4313   -1.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0829    0.3296   -2.0339 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2247   -1.3621    1.0825 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3692   -1.3792   -0.7183 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1992   -0.1013    0.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9291   -0.9859   -0.8392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8492   -1.0598    0.9223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0791    1.1123    1.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0037   -0.1019    0.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1598    1.1901   -0.6936 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  8  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  6  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  7  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 10  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 11  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 12  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 15  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 16  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
M  CHG  2   1  -1   2   1
M  END
> <PUBCHEM_COMPOUND_CID>
15433

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.75
13 0.26
14 0.26
2 -0.02
8 0.26

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 anion
1 16 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
00003C4900000001

> <PUBCHEM_MMFF94_ENERGY>
14.6291

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
11315181 36 17203892977425296995
11638347 137 16950279581616285682
12091667 2 18413951686048359207
13533116 47 18335696093014191938
14123256 10 17132397207236269851
14251764 18 18410576180565613057
14251764 46 16845573110941419958
15716309 27 17967250905770502519
17834076 25 18413107259963043535
18006028 8 18343301466430150625
20281389 69 18411697681998884672
20621476 8 18410292493422223911
21150785 3 15267342920845995863
21315763 28 18113336396891966124
22224240 67 18407758145006457619
23035841 295 9439402424203174309
232437 2 18259705597507472091
23521765 1 18341895186620469247
246663 6 9223228560084640509
33532 11 12179837299383485761
33684 2 18202001019504781135
42788 4 18260829298137474710
59567204 34 18059296449768019305
59682541 35 16805328820785885705
8209 1 18412263930576574183

> <PUBCHEM_SHAPE_MULTIPOLES>
318.42
28.56
0.92
0.76
23.48
0.04
-0.04
2.52
-1.75
-0.74
0.05
-0.83
0.13
-0.27

> <PUBCHEM_SHAPE_SELFOVERLAP>
572.223

> <PUBCHEM_SHAPE_VOLUME>
207.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$