140079196
  -OEChem-12272223493D

 42 44  0     1  0  0  0  0  0999 V2000
    4.3957    0.3850   -2.1411 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6536   -0.9268    2.1573 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6470    2.8065    1.9333 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5992    2.0565    0.0530 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9230   -0.3127    0.3222 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1975   -3.5102    1.0936 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8985    0.1020   -2.2062 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5190    0.8728    0.9235 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7049    1.2016    0.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2682    0.6959   -1.3465 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4447   -0.5440   -1.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0739   -1.1559    1.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6638   -2.4129    0.2968 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8569   -2.5094    0.1753 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4792    1.9521    0.8945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4559   -1.3514   -0.5880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4347   -0.4363   -0.1086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1464   -0.9944   -1.8802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6946    0.4649   -1.1432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1266   -0.2880    1.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6155    1.5115   -1.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0506    0.7542    1.2478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2897    1.6389    0.1981 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8043    0.6567    1.9584 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9604    2.2661    0.0090 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5978    0.6577    0.3622 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6552    1.4435   -1.8629 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6343   -0.6731   -1.7413 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0597   -1.4511   -1.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0946   -2.5020   -0.7006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3144   -2.5666    1.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1315   -3.4390   -0.3410 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9169    1.1999   -2.2402 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2166   -3.4918    1.0672 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9193   -4.4007    0.6830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4690   -1.4265   -2.6032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8753    0.5755   -3.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9757    3.5218    1.9313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9535   -0.9665    1.9401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8021    2.2008   -1.8362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5870    0.8737    2.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0116    2.4414    0.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 33  1  0  0  0  0
  2 12  2  0  0  0  0
  3 15  1  0  0  0  0
  3 38  1  0  0  0  0
  4 15  2  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 34  1  0  0  0  0
  6 35  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 37  1  0  0  0  0
  8  9  1  0  0  0  0
  8 15  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 30  1  0  0  0  0
 14 16  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 20  2  0  0  0  0
 18 36  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 39  1  0  0  0  0
 21 23  1  0  0  0  0
 21 40  1  0  0  0  0
 22 23  2  0  0  0  0
 22 41  1  0  0  0  0
 23 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
140079196

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.68
10 0.28
11 0.3
12 0.57
13 0.33
14 0.18
15 0.66
16 -0.18
18 -0.3
19 -0.15
2 -0.57
20 -0.15
21 -0.15
22 -0.15
23 -0.15
3 -0.65
33 0.4
34 0.36
35 0.36
36 0.15
37 0.27
38 0.5
39 0.15
4 -0.57
40 0.15
41 0.15
42 0.15
5 -0.66
6 -0.99
7 0.03
8 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 6 cation
1 6 donor
1 7 cation
1 7 donor
3 3 4 15 anion
5 5 8 9 10 11 rings
5 7 16 17 18 19 rings
6 17 19 20 21 22 23 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
0859705C00000001

> <PUBCHEM_MMFF94_ENERGY>
45.9006

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.118

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18188790403912477895
10366900 7 18260835925372206985
104564 63 17335614211521780274
10498660 4 18410003339065385917
11221954 11 17840293742548658336
11640471 11 17773289345275094923
12422481 6 17535429736112705938
12596599 1 17774714342177465653
128993 33 18113893918064831917
14251751 93 18059579130653794359
14341114 328 15068634810912647220
14386348 128 18261107512732912749
14713325 29 17253728581861054612
15238133 3 18194116313694195729
15664445 248 15332598029769163085
17357990 137 17773862122040193591
17834072 14 9655576275389398319
1813 80 17481143401732473598
18186145 218 18202286930586570794
18219364 16 18335129912849172457
18981168 100 18268695255603924091
19784866 9 18188489064991734666
20465049 17 18200887209656589649
21041028 32 17691397521253644074
21524375 3 18261381295386981210
21756936 100 16516258469411207596
21864079 5 18343292691479584321
23175994 123 17613710423687469387
23419403 2 17175232994654188770
23557571 272 17400637615860602546
23559900 14 15720524110145666447
25 1 18413114956803128238
2637199 183 18343028769907241381
3797600 57 16081094817647033196
392239 28 13768506338935774500
5161694 15 15482669065815639205
5845 1 17041983107395529546
6442390 28 18189349003185977979
7226269 152 18413668020380215776
7399639 24 17051328273711276258
7808743 9 18115037427490536836
7832392 63 17918273172847923948
81228 2 17467066779642525162

> <PUBCHEM_SHAPE_MULTIPOLES>
434.91
7.13
2.85
1.95
1.59
1.16
-0.36
-4.25
-1.41
-0.83
1.26
-0.39
-0.15
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
941.114

> <PUBCHEM_SHAPE_VOLUME>
239.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$