53001
  -OEChem-04262400303D

 29 30  0     0  0  0  0  0  0999 V2000
    0.8722   -1.1528   -0.9094 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6632    1.6891   -0.2836 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0880   -0.0337    1.1368 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4369   -0.2211    0.1061 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0392    1.6494    1.1023 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0800   -1.6282   -0.0616 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5853   -1.8734    0.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3871   -0.7403   -0.5995 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4901    0.7039   -0.8831 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7697    0.3748    1.2779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1632   -1.4791    0.2936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9026    0.4202   -1.1765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9700    0.1033    0.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4546   -1.0573    0.6098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1939    0.8421   -0.8603 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8662    1.8611   -0.2426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3169    0.5421    0.3624 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4178   -1.9183   -1.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6519   -2.2029    0.6750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3784   -2.9433   -0.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949   -1.5551    1.1047 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2667    0.4825   -1.9174 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8008   -0.1512    2.2223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8111   -2.4032    0.7423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3017    0.9993   -1.8725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0458   -1.6503    1.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5557    1.7513   -1.3322 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0210    2.8359   -0.6817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5727    1.9769   -0.0542 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2 17  1  0  0  0  0
  2 29  1  0  0  0  0
  3 17  2  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 10  2  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 16  2  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 14  1  0  0  0  0
 11 24  1  0  0  0  0
 12 15  2  0  0  0  0
 12 25  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53001

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.36
10 0.04
11 -0.15
12 -0.15
13 0.09
14 -0.15
15 -0.15
16 0.08
17 0.63
2 -0.65
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.5
3 -0.57
4 0.05
5 -0.57
6 0.26
7 0.28
8 0.08
9 -0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 acceptor
3 2 3 17 anion
3 4 5 10 cation
5 4 5 9 10 16 rings
6 8 11 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
0000CF0900000001

> <PUBCHEM_MMFF94_ENERGY>
41.0527

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.578

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 17346314946720015688
11132069 177 18186236247054489863
122479 349 18410854377854802254
12363563 72 8214155083317827474
12633257 1 17386277796559628416
12670543 26 10519711038809116051
13237642 15 18260838102762487427
13675066 3 17822300046118899527
1420 369 12901542438198904240
14251764 38 18126566717557567809
14787075 74 18342457075896531123
14848160 33 7925918075578511248
15239154 128 18272371958046762633
15342168 16 18341050812813311156
1798214 20 9151178649163073312
1798214 55 18343016731346220672
18186145 218 18343300349432543006
193927 3 11602812467834695160
22646028 28 12035442831274945600
22854114 59 18409168800817315431
22959321 60 18409171042732455651
23559900 14 17968668098712288254
32948 21 12175631646143058051
33382 64 10881988051092690101
4072396 5 16153704289724181555
4463277 69 10953456319249801458
449060 50 18412268328723448451
449060 62 18413110558867166134
474 4 18411982468342282162
49207404 50 18260553337513871194
4990 188 11167934741213248167
5104073 3 18188778241113625067
5374978 207 17603587421718867023
573450 72 14490471959312603301
7808743 9 18048600610457129516
8988823 20 14562816619952856575
90316 7 16732978708930184453
94968 8 8646772214201371832
960060 61 10879991380477344552

> <PUBCHEM_SHAPE_MULTIPOLES>
322.28
10.16
1.89
1.1
3.23
0.09
0.08
-4.79
2.97
-1.14
-0.01
-0.28
-0.17
0.58

> <PUBCHEM_SHAPE_SELFOVERLAP>
687.185

> <PUBCHEM_SHAPE_VOLUME>
181.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$