16738692
  -OEChem-04242411593D

 44 44  0     1  0  0  0  0  0999 V2000
    0.1370   -2.7873    0.3366 P   0  0  2  0  0  0  0  0  0  0  0  0
    0.6912   -1.4673    1.0817 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4451   -1.0873    1.1347 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0948    1.2728    1.3055 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7263   -0.0948   -1.1565 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1366    3.0984    1.3304 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9179    2.6165   -0.9429 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1177   -2.2751   -0.5502 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5717   -3.6450    1.5123 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1778   -3.5476   -0.4344 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7830    0.3533   -1.3244 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3712    0.9408    0.8848 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8565    0.5870   -3.3623 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4534    1.8432    1.3433 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2829   -0.4182    0.3164 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7042   -0.8314   -0.0625 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2696    0.8808    1.1263 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3844    0.2867   -0.8543 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0144    2.0115    0.4086 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4125    1.6020   -0.0699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1487   -1.5482    0.0957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7833   -0.5684   -0.8847 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9022    0.2299   -0.2286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9549    0.8435   -2.5799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2625    1.7042    1.5743 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6885   -0.2859   -0.5946 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7329   -1.7557   -0.6410 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6600    0.7227    2.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8728    0.4342   -1.8135 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4181    2.3937   -0.4287 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1218    1.5555    0.7636 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4921   -0.2804    1.6707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4868    1.4136    0.4267 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6878   -0.9237   -1.6635 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6782    2.7974    2.0799 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3096    2.6963   -1.6973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8939   -2.2631    0.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7382   -1.0168    0.9592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1717   -1.1430   -1.7352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8571   -4.5639    1.3221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6978   -0.4440    0.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3209    0.9517   -0.9395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1265    1.5345   -2.7997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7314    2.1977    2.4028 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  2  0  0  0  0
  2 15  1  0  0  0  0
  3 16  1  0  0  0  0
  3 32  1  0  0  0  0
  4 17  1  0  0  0  0
  4 33  1  0  0  0  0
  5 18  1  0  0  0  0
  5 34  1  0  0  0  0
  6 19  1  0  0  0  0
  6 35  1  0  0  0  0
  7 20  1  0  0  0  0
  7 36  1  0  0  0  0
  8 21  1  0  0  0  0
  9 40  1  0  0  0  0
 11 22  1  0  0  0  0
 11 24  1  0  0  0  0
 12 23  1  0  0  0  0
 12 25  1  0  0  0  0
 13 24  2  0  0  0  0
 14 25  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 16 27  1  0  0  0  0
 17 19  1  0  0  0  0
 17 28  1  0  0  0  0
 18 20  1  0  0  0  0
 18 29  1  0  0  0  0
 19 20  1  0  0  0  0
 19 30  1  0  0  0  0
 20 31  1  0  0  0  0
 21 22  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
 22 23  1  0  0  0  0
 22 39  1  0  0  0  0
 23 41  1  0  0  0  0
 23 42  1  0  0  0  0
 24 43  1  0  0  0  0
 25 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16738692

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 1.51
10 -0.7
11 -0.43
12 -0.43
13 -0.57
14 -0.57
15 0.28
16 0.28
17 0.28
18 0.28
19 0.28
2 -0.55
20 0.28
21 0.28
22 0.28
23 0.28
24 0.66
25 0.66
3 -0.68
32 0.4
33 0.4
34 0.4
35 0.4
36 0.4
4 -0.68
40 0.5
43 0.06
44 0.06
5 -0.68
6 -0.68
7 -0.68
8 -0.55
9 -0.77

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
15
1 10 acceptor
1 13 acceptor
1 14 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor
1 7 acceptor
1 7 donor
1 9 acceptor
6 15 16 17 18 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
00FF698400000001

> <PUBCHEM_MMFF94_ENERGY>
40.0592

> <PUBCHEM_FEATURE_SELFOVERLAP>
76.164

> <PUBCHEM_SHAPE_FINGERPRINT>
10064457 181 18335997448903300899
10165383 225 18188224129691273407
10498660 4 17678435645130207015
12160290 23 17903053866125111707
12173636 292 18199746006791736477
12633257 1 18336260158999356507
128993 33 18187911902590454877
13583140 156 16878488064838816720
14251751 93 17632858625127857629
14386348 128 18261662770326028109
14468879 13 17314483995307945029
151778 21 18261676990994542981
18186145 218 18408879655334962876
18219364 16 18115856434914805271
18981168 100 17680113495742749502
20465049 17 18200612305979699113
20600515 1 18130206221651893458
21041028 32 17691687783770261579
21524375 3 18262222404586679131
21864079 5 18201716292910845177
22182937 141 18264776634627422843
23419403 2 13919095661802518963
23557571 272 17540253572280259018
23559900 14 18341613755252827602
238 59 17829568891446056103
25 1 18411421691510872666
2637199 183 18341902870016431003
392239 28 14346374440226463885
469060 322 16953096710826864275
5252454 2 18188209900570181708
633830 44 18272370875535623748
81228 2 17610051643836805443
9981440 41 16623736945969813512

> <PUBCHEM_SHAPE_MULTIPOLES>
442.04
8.29
3.59
2.03
3.08
2.26
-1.55
-5.81
0.01
-1.01
1.36
1.99
-0.77
-0.72

> <PUBCHEM_SHAPE_SELFOVERLAP>
874.34

> <PUBCHEM_SHAPE_VOLUME>
261.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$