71444956
  -OEChem-04192405543D

 43 45  0     1  0  0  0  0  0999 V2000
    3.8523    2.7710    0.1045 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.9491   -0.2963    0.9825 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7027   -3.0860    0.0726 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4881   -2.4941   -1.4839 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1465    1.3988    0.5949 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1132    2.2407   -0.7580 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8428    3.3398   -1.0235 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1959    3.7344    1.2027 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3164    0.1263    0.1787 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3195    2.0948   -0.1185 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2655   -1.3121    0.3579 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3332   -0.0333    0.1446 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3496    2.3351   -0.1972 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7145   -1.8517   -0.6431 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3010   -1.4296   -0.9915 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1490   -0.7543    0.3199 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2024   -0.8807    0.3395 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7901    0.4357   -0.3811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6583   -0.1269    0.1962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1632    1.4738   -0.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9667   -3.7279    0.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2626    1.1063    0.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8963   -5.0275    0.7869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6535    1.1281   -0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6077   -1.1644    0.3177 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3377   -1.9403   -1.5404 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3199   -0.6372   -1.7497 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8146   -1.1140    1.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6069   -1.6615    0.9949 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6849    0.1152   -0.9236 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0901    0.8963   -1.0848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0355   -2.8551   -2.2650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1923    1.9467   -0.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2243   -3.9452   -1.0294 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7454   -3.0886    0.4427 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6299   -4.8395    1.8323 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1209   -5.6810    0.3735 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8545   -5.5536    0.7561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1843   -2.0751    0.4405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8448    3.2031   -0.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3604    2.3249   -0.2104 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7644    2.8918   -1.0960 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0260    4.2151   -1.4266 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  2  0  0  0  0
  2 16  1  0  0  0  0
  2 17  1  0  0  0  0
  3 14  1  0  0  0  0
  3 21  1  0  0  0  0
  4 15  1  0  0  0  0
  4 32  1  0  0  0  0
  5 18  1  0  0  0  0
  6 42  1  0  0  0  0
  7 43  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 22  1  0  0  0  0
 11 19  2  0  0  0  0
 11 25  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  2  0  0  0  0
 13 24  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 26  1  0  0  0  0
 15 17  1  0  0  0  0
 15 27  1  0  0  0  0
 16 18  1  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
 19 22  1  0  0  0  0
 20 33  1  0  0  0  0
 21 23  1  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
 22 24  2  0  0  0  0
 23 36  1  0  0  0  0
 23 37  1  0  0  0  0
 23 38  1  0  0  0  0
 25 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71444956

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 1.51
10 -0.57
11 -0.57
12 -0.62
13 -0.9
14 0.28
15 0.28
16 0.28
17 0.54
18 0.28
19 0.11
2 -0.56
20 0.04
21 0.28
22 0.23
24 0.41
25 0.47
3 -0.56
32 0.4
33 0.15
39 0.15
4 -0.68
40 0.4
41 0.4
42 0.5
43 0.5
5 -0.55
6 -0.77
7 -0.77
8 -0.7
9 0.05

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
16
1 13 cation
1 13 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 4 donor
1 6 acceptor
1 7 acceptor
1 8 acceptor
3 11 12 25 cation
3 9 10 20 cation
3 9 11 19 cation
4 1 6 7 8 anion
5 2 14 15 16 17 rings
5 9 10 19 20 22 rings
6 11 12 19 22 24 25 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
3

> <PUBCHEM_CONFORMER_ID>
044229DC00000001

> <PUBCHEM_MMFF94_ENERGY>
24.2398

> <PUBCHEM_FEATURE_SELFOVERLAP>
81.844

> <PUBCHEM_SHAPE_FINGERPRINT>
10074138 170 17619324942686270194
10090160 65 18264202681025635943
10411042 1 17833831569294449194
11405975 8 18267307521943438555
12173636 292 18051408762937620126
12293681 4 17112400122852779004
12403259 226 17973723580114294327
12403260 363 18126839392435653087
12549972 3 17750820777732483507
12633257 1 17983023241421027099
12788726 201 16962392102672009530
13134695 92 18048876299764616142
138480 1 18194120716357115418
13955234 65 18410859832558194826
1454969 45 18124879216807112543
14790565 3 18122628515687461788
17492 89 18336266748038936027
18681886 176 18200312087903820262
18785283 64 18335136484502849090
19591789 44 17908142427681937401
20600515 1 17480863022177235554
21033648 29 18198057195761187560
21065198 57 18337954468243108035
21524375 3 18200319947719481582
23227448 37 17912363435504255676
23366157 5 18261396602908497050
23559900 14 18266454304883052515
474 4 18262241122159227980
5104073 3 18339088069311026331
6442390 28 18266460004441466450
67856867 119 18410569557072096954
77188 2 17905606606408750402
7808743 9 17834392707109496296
9709674 26 18335424526389726891
9981440 41 18263925616975148602
9999458 23 18410858759312236334

> <PUBCHEM_SHAPE_MULTIPOLES>
452.35
10.41
5.31
0.91
8.9
2.34
-0.09
-5.76
0.67
-9.89
0.55
-0.54
0.06
-0.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
944.597

> <PUBCHEM_SHAPE_VOLUME>
259.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$