3575835
  -OEChem-05231317543D

 41 42  0     0  0  0  0  0  0999 V2000
   -6.5994   -0.4845   -1.9074 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.7143   -0.4439    1.6728 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2561    0.8918    0.4580 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6314   -0.0845    0.1161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1921   -0.0658    1.4323 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5119   -1.3238   -0.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4321    1.1902   -0.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2571    1.0318    1.4911 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7874   -1.8006   -1.2871 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6795    1.5919   -1.4141 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9999   -1.9224    1.1164 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8846    1.9022    0.9730 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5917   -2.9330   -1.4155 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4126    2.7590   -1.6289 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8042   -3.0548    0.9880 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6177    3.0693    0.7583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4165    0.1539    0.6423 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1002   -3.5600   -0.2781 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8818    3.4978   -0.5427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3052    0.1901   -0.5905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5942   -0.6048   -0.4418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1161   -0.1502   -0.6891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7055   -1.0334    1.5308 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4320    0.0253    2.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7554    0.9932    2.4667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8273    2.0317    1.3898 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3876   -1.3332   -2.1809 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3087    1.0370   -2.2696 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8126   -1.5511    2.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7290    1.5952    1.9997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0921    1.3536   -0.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8196   -3.3283   -2.4010 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6156    3.0943   -2.6417 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2043   -3.5407    1.8731 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9886    3.6416    1.6036 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7267   -4.4414   -0.3782 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4533    4.4061   -0.7098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5385    1.2411   -0.8029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7238   -0.1984   -1.4359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3834   -1.6645   -0.2669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1887   -0.2351    0.3995 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 17  2  0  0  0  0
  3  8  1  0  0  0  0
  3 17  1  0  0  0  0
  3 31  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 22  1  0  0  0  0
  5  8  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  9  2  0  0  0  0
  6 11  1  0  0  0  0
  7 10  2  0  0  0  0
  7 12  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 13  1  0  0  0  0
  9 27  1  0  0  0  0
 10 14  1  0  0  0  0
 10 28  1  0  0  0  0
 11 15  2  0  0  0  0
 11 29  1  0  0  0  0
 12 16  2  0  0  0  0
 12 30  1  0  0  0  0
 13 18  2  0  0  0  0
 13 32  1  0  0  0  0
 14 19  2  0  0  0  0
 14 33  1  0  0  0  0
 15 18  1  0  0  0  0
 15 34  1  0  0  0  0
 16 19  1  0  0  0  0
 16 35  1  0  0  0  0
 17 20  1  0  0  0  0
 18 36  1  0  0  0  0
 19 37  1  0  0  0  0
 20 21  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3575835

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.29
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.57
18 -0.15
19 -0.15
2 -0.57
20 0.06
21 0.29
27 0.15
28 0.15
29 0.15
3 -0.73
30 0.15
31 0.37
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
4 0.29
6 -0.14
7 -0.14
8 0.3
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 3 donor
6 6 9 11 13 15 18 rings
6 7 10 12 14 16 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0036901B00000001

> <PUBCHEM_MMFF94_ENERGY>
50.98

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10759866 29 18271239555828797423
10764073 3 14567533421699031520
11069576 57 18130497583400999143
11315621 136 18343303712387219887
12553582 1 17902816070886479003
12616971 3 18201441338459406619
12788726 201 17107345684974214802
13083527 12 18341037532800825240
13257819 37 17685801393889244524
133893 2 18192176869830354640
13681431 1 18265629692795078608
13968360 50 18339071721995642364
14863182 85 18131059459433066082
15502722 9 18337120045848586473
15842332 3 17845394184101160849
17539 30 17543070078757054774
1813 80 18198342849218421694
20197701 30 18195809802535760160
20388580 30 18341609261904886603
20567600 347 18195813083526550216
20626108 58 18198053677770995491
20645477 70 18410013243465542731
20671657 53 18192149300377109755
20693207 138 17605585252112449139
21054139 6 17914606409370618237
21304303 282 17405687655681742372
21344244 246 18342747329828567174
21452121 199 18270680857391631336
22112679 90 17474710189736919264
23419403 2 18048288104178084104
23559900 14 18186519891374833027
238 59 18265353839587589088
25222932 49 17486478576459229807
3004659 81 18273208674001338783
3057174 1 18121798371844972828
3060560 45 18197216060185043080
312423 11 18271819986472861897
312425 83 18261935407214806869
404807 78 17543054037477328015
44802255 64 17392508858194047460
46194498 28 18261664914174163655
5281201 14 18260544490456312997
59755656 215 18261105292309063628
6025842 7 18339355361936368823
70251023 43 18337392622259565483
7364860 26 18341343231582885368
7471813 234 18269843016609388608
7615 1 17916880023481728513
81228 2 17255143150761360344
81539 233 18263086676565317712

> <PUBCHEM_SHAPE_MULTIPOLES>
423.19
9.74
4.43
1.76
25.83
0.39
-0.19
2.32
-4.11
-8.95
-0.88
0.52
-0.04
-0.66

> <PUBCHEM_SHAPE_SELFOVERLAP>
873.502

> <PUBCHEM_SHAPE_VOLUME>
241.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$