226345
  -OEChem-04162415463D

 38 39  0     1  0  0  0  0  0999 V2000
   -1.3522    2.9796    1.5317 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8325   -0.3079   -1.6347 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4096    3.2598   -0.4116 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4555   -1.4871    1.3258 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8858   -2.5435    0.0164 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4272   -1.5451   -1.2778 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5502    1.8301    1.2776 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4445    0.6598    0.9363 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4731    2.1568    0.1680 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4988    1.1950   -0.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2316    0.7185   -0.2014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4590   -0.4463    1.7692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0573   -0.3609   -0.5156 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9950    0.3020    0.7461 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9863    1.1657   -1.5102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2848   -1.5256    1.4552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0839   -1.4828    0.3126 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9787   -0.6203    0.3894 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9700    0.2435   -1.8670 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4662   -0.6495   -0.9172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2605   -0.8042   -2.8432 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7817   -2.7376    1.4541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0038    1.6471    2.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2170    1.5916   -0.8483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8418   -0.4913    2.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6507    0.3129    1.7756 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6085    1.8499   -2.2656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3006   -2.3968    2.1043 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3401    0.2306   -2.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7637    3.6776    1.8670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3975   -2.3305   -0.7828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9738   -1.8550   -2.7350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3892   -0.2053   -3.1268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0109   -0.7263   -3.6347 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6403   -1.4194   -2.2185 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8304   -3.2999    0.5162 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7380   -2.5823    1.7454 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2806   -3.3172    2.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 30  1  0  0  0  0
  2 13  1  0  0  0  0
  2 21  1  0  0  0  0
  3  9  2  0  0  0  0
  4 18  1  0  0  0  0
  4 22  1  0  0  0  0
  5 17  1  0  0  0  0
  5 31  1  0  0  0  0
  6 20  1  0  0  0  0
  6 35  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 13  1  0  0  0  0
 11 24  1  0  0  0  0
 12 16  2  0  0  0  0
 12 25  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 14 26  1  0  0  0  0
 15 19  2  0  0  0  0
 15 27  1  0  0  0  0
 16 17  1  0  0  0  0
 16 28  1  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
 19 29  1  0  0  0  0
 21 32  1  0  0  0  0
 21 33  1  0  0  0  0
 21 34  1  0  0  0  0
 22 36  1  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
226345

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
111
56
41
117
26
112
109
68
93
97
77
98
32
21
95
90
60
65
101
39
2
72
110
49
25
87
81
61
34
96
22
63
28
113
12
46
79
58
105
50
70
106
78
100
6
116
40
84
37
107
23
9
18
47
55
115
85
62
14
11
92
71
29
108
64
94
51
69
8
45
42
67
57
20
86
104
33
10
24
52
31
76
89
75
99
19
73
48
30
35
80
15
38
36
27
13
74
83
43
114
88
59
82
44
103
66
4
17
102
91
5
54
16
53
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.68
10 0.09
11 -0.15
12 -0.15
13 0.08
14 -0.15
15 -0.15
16 -0.15
17 0.08
18 0.08
19 -0.15
2 -0.36
20 0.08
21 0.28
22 0.28
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.4
31 0.45
35 0.45
4 -0.36
5 -0.53
6 -0.53
7 0.48
8 -0.14
9 0.42

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 donor
6 10 14 15 18 19 20 rings
6 8 11 12 13 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
100

> <PUBCHEM_CONFORMER_ID>
0003742900000001

> <PUBCHEM_MMFF94_ENERGY>
78.1461

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.682

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 14045745927962147598
10764073 3 16812861570505768616
11578080 2 18261941969514495228
12363563 72 18273496792590660823
12403259 327 14044927852914995383
12553582 1 18262529095605606442
12788726 201 18201167537777455673
128993 33 9655567517914269074
13083527 12 17843937412577508200
13911987 19 17398136201027391372
14251757 17 16807550804330207367
20291156 8 18341624731991808970
20361792 2 18059022786165077329
20626108 58 17201331179118622735
21421861 104 14760957545164193575
21452121 199 18272086166327603177
21713013 43 17749964378359767135
21731516 1 18201170926216046753
23114952 82 17752774807511307981
23419403 2 17482500396596611553
23559900 14 18187632631607616208
23598288 3 18049477822608488673
23728640 28 18053117124380928225
238 59 17677899126342565762
2637199 183 14274285926976941013
46194498 28 16878514538869744167
463206 1 18337388369699578507
469060 322 14401469808389642992
5161694 15 16950554454837962671
7970288 3 18201173133808956911
85463 6 18060138708794020886

> <PUBCHEM_SHAPE_MULTIPOLES>
417.53
7.36
2.94
2.16
0.69
0.71
-1.05
-5.35
-3.22
0.32
1.23
-0.87
-0.24
-0.97

> <PUBCHEM_SHAPE_SELFOVERLAP>
895.214

> <PUBCHEM_SHAPE_VOLUME>
231.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$