21122973
  -OEChem-12232223263D

 36 35  0     1  0  0  0  0  0999 V2000
    1.4307    2.3604   -0.1400 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3589    2.3351    0.1964 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4531   -0.3647    1.6382 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4523   -0.2640   -1.6602 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9473   -2.2791    0.5188 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1602   -2.2224   -0.5559 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0500    0.4852   -0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6371   -0.9745   -1.8218 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7317   -0.9804    1.8294 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7737    0.8492   -0.4362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7025    0.8170    0.4416 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4191    0.1544   -0.2829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3360    0.1441    0.2674 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9243   -0.1387   -0.6549 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9016   -0.1210    0.6592 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2740    1.1427   -0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1802    1.1197    0.1573 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0904   -1.0646    0.5326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1763   -0.9983   -0.5501 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7312    1.5465   -1.2836 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9688    1.4623    0.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8922    1.4525   -0.4334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6461    1.5040    1.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1954   -0.4698   -1.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4179   -0.4901    0.6040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1287   -0.5121    1.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3413   -0.4771   -0.6360 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8676    0.3938   -0.8178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8009    0.4860    0.8214 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0552   -0.5319   -0.0163 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4386   -1.5731   -2.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5168   -0.3834   -2.6436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5960   -1.4901    2.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5638   -0.4051    2.6538 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5759   -0.9488    2.4167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6289   -0.8328   -2.4397 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2 17  2  0  0  0  0
  3 18  1  0  0  0  0
  3 35  1  0  0  0  0
  4 19  1  0  0  0  0
  4 36  1  0  0  0  0
  5 18  2  0  0  0  0
  6 19  2  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 30  1  0  0  0  0
  8 14  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 15  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 16  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 17  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 18  1  0  0  0  0
 14 28  1  0  0  0  0
 15 19  1  0  0  0  0
 15 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21122973

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.57
12 0.06
13 0.06
14 0.33
15 0.33
16 0.57
17 0.57
18 0.66
19 0.66
2 -0.57
3 -0.65
30 0.37
31 0.36
32 0.36
33 0.36
34 0.36
35 0.5
36 0.5
4 -0.65
5 -0.57
6 -0.57
7 -0.49
8 -0.99
9 -0.99

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 donor
1 8 cation
1 8 donor
1 9 cation
1 9 donor
3 3 5 18 anion
3 4 6 19 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
2

> <PUBCHEM_CONFORMER_ID>
01424F9D00000001

> <PUBCHEM_MMFF94_ENERGY>
20.2849

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.094

> <PUBCHEM_SHAPE_FINGERPRINT>
100836 57 9223229658805133396
10378564 45 12973874889333331128
10447042 23 18113617885386444830
10670039 82 9367076588136282010
10753850 27 18411697716838365619
10803635 8 17312818290947362915
10912923 1 18130235929334446609
11089746 13 12613036136642897564
12523318 42 15123507051937201231
12555020 224 18113898286521468747
12596602 18 15626225710305974667
12616971 3 18270977824937961577
12670543 26 16370719314360280045
13533116 47 18407759227532908114
13862211 1 18410854360622068619
13955234 65 18123757705766626632
1420 369 18342741810215102300
14251740 57 18129666271380899246
14251752 14 17822004273317432125
14528608 73 11963392967988324352
15183329 4 15647047144826015729
15188451 53 16773507863577609223
17834072 32 9871454427294741056
17857418 61 18410853261126219691
17870717 6 16877942772265984947
18222031 100 18342182154828989028
18785283 64 16414335935817705040
20028762 73 18202562899510992102
20374829 77 18410573989963584533
20645477 56 11600007630535863049
220451 1 18411149029759307657
22061861 79 17240482502728588526
22079108 93 14764338349591798620
23402539 116 18413672405219999917
23402655 69 11458421366506593313
23559900 14 17894914087150311921
2767999 5 9079115522917104747
2838139 119 11530759344557029046
2916195 48 12607404382097703947
29717793 49 17385442098928987412
312425 54 17203057300341558403
314194 84 18408892853484574978
351380 3 18411703183614523014
4259306 186 18113339699790180512
49783359 22 17418376896034116805
5104073 3 17774730882666144345
531348 171 18041550352931409207
542803 24 9295289438912836693
559249 180 18410572847787009921
57483677 66 18410577283691609239
59682541 52 15213283219194047802
7062679 6 8214150659433239671
960060 61 17095249116170592260

> <PUBCHEM_SHAPE_MULTIPOLES>
340.85
16.17
1.96
1.26
1.13
0.07
0.01
-9.71
0.12
-0.1
-0.02
0.06
-0.46
-0.64

> <PUBCHEM_SHAPE_SELFOVERLAP>
666.499

> <PUBCHEM_SHAPE_VOLUME>
201.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$