122313
  -OEChem-04262412233D

 40 41  0     1  0  0  0  0  0999 V2000
   -1.1625    0.7238   -1.3870 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9467    2.2975   -0.8925 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2331   -1.5024    1.7861 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7431   -3.0215   -1.0944 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9589   -5.1188   -0.2562 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6505    2.7142   -0.7024 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2112    0.8721    0.4873 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4746    1.0117   -1.2047 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6231   -2.5975   -0.0723 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4705    1.2554   -0.1165 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5958    2.4234    0.2270 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3290    2.0878    1.5119 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0791   -0.2376    0.1874 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6840    1.5561    1.0457 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4770   -0.0493    0.7812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8404    1.2594   -0.3297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8874    2.2318   -0.2883 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1838    1.1828    0.2332 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4261   -1.4959    0.7483 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5625    1.3238    0.7901 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7692    1.0709   -1.2798 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0606   -3.8966    0.2150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3062   -4.0909   -0.3893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9363    3.2908    0.3233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4909    3.0079    2.0882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8185    1.3758    2.1666 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1433   -0.3283   -0.9039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4842    1.8159    1.7429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6562    0.4730    0.8910 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4092    0.0319    1.8746 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0784   -0.9480    0.5871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5072    3.1866   -1.5897 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3548    1.3605    1.3668 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6272    2.1072    0.4156 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7430    1.4788    1.8623 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1711   -2.4986   -0.9217 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3037    0.9765   -2.2367 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7385   -4.6435   -0.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0158   -4.0255    1.2988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6336   -3.1726   -1.4771 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 19  2  0  0  0  0
  4 23  1  0  0  0  0
  4 40  1  0  0  0  0
  5 23  2  0  0  0  0
  6 11  1  0  0  0  0
  6 17  1  0  0  0  0
  6 32  1  0  0  0  0
  7 13  1  0  0  0  0
  7 16  1  0  0  0  0
  7 33  1  0  0  0  0
  8 18  1  0  0  0  0
  8 21  2  0  0  0  0
  9 19  1  0  0  0  0
  9 22  1  0  0  0  0
  9 36  1  0  0  0  0
 10 20  2  0  0  0  0
 10 21  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 11 24  1  0  0  0  0
 12 14  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 15  1  0  0  0  0
 13 19  1  0  0  0  0
 13 27  1  0  0  0  0
 14 17  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 18  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 18 20  1  0  0  0  0
 18 34  1  0  0  0  0
 20 35  1  0  0  0  0
 21 37  1  0  0  0  0
 22 23  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
122313

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.57
10 -0.66
11 0.36
13 0.36
14 0.06
16 0.57
17 0.57
18 0.31
19 0.57
2 -0.57
20 0.33
21 0.6
22 0.36
23 0.66
3 -0.57
32 0.37
33 0.37
35 0.06
36 0.37
37 0.06
4 -0.65
40 0.5
5 -0.57
6 -0.73
7 -0.73
8 -0.7
9 -0.73

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 1 acceptor
1 10 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
1 7 donor
1 9 donor
3 4 5 23 anion
3 8 10 21 cation
5 6 11 12 14 17 rings
5 8 10 18 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
12

> <PUBCHEM_CONFORMER_ID>
0001DDC900000001

> <PUBCHEM_MMFF94_ENERGY>
41.9185

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.032

> <PUBCHEM_SHAPE_FINGERPRINT>
11045515 52 17691688204772028258
12788726 201 17975416034080022790
13004483 165 17765431337630112970
13052359 8 18411416249755244274
13134695 92 17186155912484087126
13590594 115 17759246580492579907
13681431 1 17328865400834480098
14004458 79 18049737500826118998
14178000 15 17259907845276441587
14251757 5 18194113243114521071
15842332 3 17340687405955290113
17138139 8 17770461436028829119
17539 30 18124874809553351902
17980427 23 17168157740693404525
17980427 26 17052507671440634002
1813 80 17479192194100440214
18915476 22 17901652783616443869
204376 136 18335424530199475384
20600515 1 16889450466682966512
20645477 70 17974842866431306045
20671657 53 17476647945615842354
21202864 24 18267882724858085947
21344244 181 18058745614587491799
21524375 3 18261112924787617712
2255824 54 17908139880423387490
22620623 9 18197796581429200238
23419403 2 17266997165492354375
23557571 272 18056475286901991616
23558518 356 18045499978823717352
23559900 14 17689705369017080257
25147074 1 17968645112959261290
266924 78 17903891402027246215
3729539 64 17835830520515616438
458136 41 18196104243554553065
58779409 8 18410862083347527518
5969126 39 17839176656441766508
59755656 520 18408599254353452812
6442390 28 18340498793446046185
6669772 16 18270968917123237446
7097593 13 17119451303917585961
7164475 11 18120941869915196972
81228 2 18045216304817957064
84936 31 18048315544143629764
9925002 15 17972894827457113357

> <PUBCHEM_SHAPE_MULTIPOLES>
419.08
8.49
5.58
1.27
6.36
10.55
-0.09
-9.92
1.54
-5.45
0.73
-0.1
-0.28
-0.45

> <PUBCHEM_SHAPE_SELFOVERLAP>
872.604

> <PUBCHEM_SHAPE_VOLUME>
238.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$