25245485
  -OEChem-04262400113D

 37 39  0     1  0  0  0  0  0999 V2000
    4.4355    1.7001   -0.0400 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.0765   -0.8237    1.0725 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7418   -2.9494   -1.1816 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5089    0.4672    0.5559 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8005    2.5085    1.2015 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.5188    2.4371   -1.0121 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.6238    1.0061   -0.6992 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3767   -3.8249    0.3674 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.0766   -0.0655    0.2003 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7064    2.0190   -0.2775 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2541   -1.1062    0.4756 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0558    0.5024    0.1254 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6430    2.7961   -0.4176 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5676   -2.5870   -0.4447 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2248   -1.9866   -0.8103 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1788   -1.5140    0.4450 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1628   -1.2405    0.4622 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9897   -0.4939   -0.3456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4422   -0.0691    0.2210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6818    1.2106   -0.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8130    1.2323   -0.0780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1768    1.5035   -0.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5473   -0.7220    0.4047 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1760   -2.8823   -1.3038 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3453   -1.2858   -1.6455 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8036   -1.9270    1.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7047   -1.8707    1.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8442   -3.6510    1.2303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2808   -4.2319    0.6422 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8705   -4.5437   -0.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3640    0.0247   -1.0786 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8172   -0.9850   -0.8669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3933   -3.4300   -1.9517 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3585    1.4937   -0.1860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2792   -1.4991    0.5973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9894    3.5450   -0.6024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6389    2.9678   -0.4433 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  2  0  0  0  0
  2 16  1  0  0  0  0
  2 17  1  0  0  0  0
  3 15  1  0  0  0  0
  3 33  1  0  0  0  0
  4 18  1  0  0  0  0
  8 14  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 17  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 20  2  0  0  0  0
 10 21  1  0  0  0  0
 11 19  2  0  0  0  0
 11 23  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  2  0  0  0  0
 13 22  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 24  1  0  0  0  0
 15 17  1  0  0  0  0
 15 25  1  0  0  0  0
 16 18  1  0  0  0  0
 16 26  1  0  0  0  0
 17 27  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
 19 21  1  0  0  0  0
 20 34  1  0  0  0  0
 21 22  2  0  0  0  0
 23 35  1  0  0  0  0
M  CHG  3   5  -1   6  -1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
25245485

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
99
19
49
56
111
85
40
44
103
55
3
21
100
4
108
23
33
46
75
57
68
87
6
105
54
98
22
36
78
82
97
96
59
30
62
9
17
113
74
28
41
13
15
112
48
25
91
42
89
80
20
53
115
110
63
16
92
64
71
106
43
10
107
52
86
102
14
104
35
47
24
8
65
101
72
70
94
27
88
76
69
7
67
83
66
37
1
79
34
51
29
31
90
93
26
12
73
5
18
11
84
114
39
32
77
95
58
50
38
109
60
61
45
81

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 1.37
10 -0.57
11 -0.57
12 -0.62
13 -0.9
14 0.5
15 0.28
16 0.28
17 0.54
18 0.28
19 0.11
2 -0.56
20 0.04
21 0.23
22 0.41
23 0.47
28 0.45
29 0.45
3 -0.68
30 0.45
33 0.4
34 0.15
35 0.15
36 0.4
37 0.4
4 -0.55
5 -1.03
6 -1.03
7 -1.03
8 -0.85
9 0.05

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
17
1 13 cation
1 13 donor
1 2 acceptor
1 3 acceptor
1 3 donor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 cation
1 8 donor
3 11 12 23 cation
3 9 10 20 cation
3 9 11 19 cation
4 1 5 6 7 anion
5 2 14 15 16 17 rings
5 9 10 19 20 21 rings
6 11 12 19 21 22 23 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0181372D00000002

> <PUBCHEM_MMFF94_ENERGY>
57.1243

> <PUBCHEM_FEATURE_SELFOVERLAP>
86.925

> <PUBCHEM_SHAPE_FINGERPRINT>
10090160 65 18333726948707381431
10498660 4 18412266116514838072
10871710 139 18124311868047583559
11578080 2 16444450300818776439
11796584 16 10735886040492615520
12173636 292 18268142244426417238
12403259 118 18335687326362870314
12788726 201 17103707882535848986
13583140 156 17242708940934665650
14123255 52 18412542141436097198
14341114 328 17313100886694396520
14528608 73 18341609308975395189
1454969 45 18268430303883683919
14787075 74 18272086158085561499
14790565 3 18339929310953525145
15196674 1 18408604738361979809
15961568 22 18041000613580596253
19591789 44 18123471845669692393
21524375 3 18412830205114575834
22113638 7 18263362671533634756
22620623 9 16915653902883760070
23227448 37 18127127696146620476
23559900 14 18122620544491989067
2838139 119 18412538838764859548
3298306 158 18413387648461085164
350125 39 18337110073514890562
43658 37 18341891900865051272
474 4 18186525418770902316
5104073 3 18188777128690916585
67856867 119 18335976455003392586
7808743 9 18122060073257002040
9709674 26 18052259493065040847
9981440 41 18334015024964554226

> <PUBCHEM_SHAPE_MULTIPOLES>
412.08
10.47
3.64
0.88
1.07
1.46
0.01
-9
-0.21
1.92
0.46
0.48
0.06
0.41

> <PUBCHEM_SHAPE_SELFOVERLAP>
870.825

> <PUBCHEM_SHAPE_VOLUME>
233.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$