46094803
  -OEChem-04252411503D

 45 47  0     1  0  0  0  0  0999 V2000
   -0.0422   -1.4795    0.7170 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4647    3.3136    0.0455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7226    2.6738   -0.2800 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9176    0.0883   -0.4620 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6538   -2.4736    0.4281 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2350   -0.1802    0.0766 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7110   -1.3836    1.2440 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4326   -0.6231    0.8704 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7657   -1.3026    0.1927 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1838   -1.0106    2.6722 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2765    0.7233    0.6246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0717    1.0564    0.3062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8946   -0.0482    0.3207 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7107   -2.1455   -0.9172 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8074   -0.3836    0.3196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5436    2.3822   -0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6975   -2.0697   -1.9003 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7940   -0.3077   -0.6634 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7391   -1.1508   -1.7733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0390   -1.3464    0.1366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4843   -1.1636   -0.1592 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1196    4.6729   -0.2424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5292   -2.0576   -0.1913 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3629    5.5301   -0.1375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6783   -1.3069   -0.5361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2538   -0.0074   -0.6900 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4523   -2.4510    1.3271 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4090   -1.2665    3.4045 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0943   -1.5562    2.9436 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3759    0.0627    2.7788 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0981    1.4273    0.6753 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9048   -2.8660   -1.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8763    0.2994    1.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7124    0.6846   -0.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6545   -2.7257   -2.7648 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6033    0.4102   -0.5670 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5069   -1.0910   -2.5392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2917    4.7360   -1.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6315    5.0168    0.4770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4750   -3.1185    0.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1350    6.5779   -0.3520 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1297    5.1840   -0.8385 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7954    5.4603    0.8661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6895   -1.6674   -0.6573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7515    0.9164   -0.9461 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 13  1  0  0  0  0
  2 16  1  0  0  0  0
  2 22  1  0  0  0  0
  3 16  2  0  0  0  0
  4 21  1  0  0  0  0
  4 26  1  0  0  0  0
  5 20  2  0  0  0  0
  6 13  1  0  0  0  0
  6 20  1  0  0  0  0
  6 34  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 27  1  0  0  0  0
  8 11  2  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 12  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  2  0  0  0  0
 12 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 32  1  0  0  0  0
 15 18  2  0  0  0  0
 15 33  1  0  0  0  0
 17 19  2  0  0  0  0
 17 35  1  0  0  0  0
 18 19  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
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
 23 25  1  0  0  0  0
 23 40  1  0  0  0  0
 24 41  1  0  0  0  0
 24 42  1  0  0  0  0
 24 43  1  0  0  0  0
 25 26  2  0  0  0  0
 25 44  1  0  0  0  0
 26 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46094803

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
58
86
103
91
135
82
111
93
142
65
54
71
146
83
136
41
88
143
99
55
87
34
133
98
140
33
74
105
13
76
129
123
124
85
145
42
97
104
17
115
121
63
134
68
120
60
24
108
40
90
131
122
101
8
49
117
61
102
48
113
22
20
69
92
107
144
32
96
100
118
29
36
110
127
64
119
138
62
44
116
9
77
126
57
95
70
26
23
25
81
19
59
114
112
37
72
79
2
47
141
56
84
78
15
7
75
53
30
21
46
128
51
52
16
10
139
31
50
106
66
3
80
18
39
137
45
35
12
67
109
43
89
38
5
125
130
27
28
94
132
73
11
6
4
14

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.08
11 -0.15
12 -0.09
13 0.1
14 -0.15
15 -0.15
16 0.81
17 -0.15
18 -0.15
19 -0.15
2 -0.43
20 0.71
21 0.05
22 0.28
23 -0.15
25 -0.15
26 -0.01
3 -0.57
31 0.15
32 0.15
33 0.15
34 0.37
35 0.15
36 0.15
37 0.15
4 -0.28
40 0.15
44 0.15
45 0.15
5 -0.57
6 -0.49
7 0.32
8 -0.14
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 10 hydrophobe
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
5 1 8 11 12 13 rings
5 4 21 23 25 26 rings
6 9 14 15 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
4

> <PUBCHEM_CONFORMER_ID>
02BF59D300000001

> <PUBCHEM_MMFF94_ENERGY>
51.6206

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.597

> <PUBCHEM_SHAPE_FINGERPRINT>
10369192 42 17344320472089435008
10815517 723 18128830638248809385
11386260 185 18266441261832493669
12160290 23 17768785599244783800
12166972 35 18130787906395136419
12293681 160 17967821548136965218
12516196 113 18411135848694755727
12553582 1 18338218432248068107
12788726 201 18187927214291400618
13533116 47 16271922731343526354
13540713 5 17752764620260020466
13590594 115 18409173186602118889
13617811 41 18411134723313266462
13673619 4 17560806494346540702
13757389 114 17910411497401643725
13782708 43 17631734855335442326
14022347 108 18408597067677412522
14347332 77 18194966240968394774
14400156 260 18116710717101454209
14508225 48 18412268319732860228
14840074 17 17632577145439721935
15183329 4 18333728005828550975
15198563 99 18339086964698030900
15475509 8 18270973345081122531
15664445 248 18337668719836962376
15842332 3 17462566105377922434
15927050 60 17689716784802353892
16994733 274 15213016046774795007
1813 80 18341891896148051907
18222031 100 18341608222391049307
19319366 153 17385994066235335227
20197701 30 8070028869723403601
20238998 120 18341891896344023416
20554085 129 7925635458256564327
20642791 239 17458922520889656828
21049683 271 18041566944184494917
21267235 1 18410857698914418707
21285901 2 18130794404164151742
21641784 216 17822296721265509133
2215653 11 18060415811695179375
23352939 185 18343589555266049120
23557571 272 18341612573535363064
23558518 356 17539965074863364395
23559900 14 18339637958031607515
24771293 8 18270952552939085136
24771750 20 17829061148849471556
25147074 1 17606116187384719226
255183 451 18268147746701796111
2838139 119 14201398321745774278
2916195 48 11963394059147953199
3004659 81 18260547839813476478
314173 85 18412265025624709339
335352 9 18409441480877228501
340366 18 18200873001931739975
4017518 198 17622733437750688460
437815 12 18273213101896089671
46194498 28 18131634466082087964
465052 167 15051735296151663286
5081480 168 18115292493093081581
532947 4 18120659295063374744
621550 5 17846216618677456952
7164475 11 18118114776064279474
7237137 82 18040993986867525341
7399639 24 18130774652183978978
9658208 31 17696179310350273032

> <PUBCHEM_SHAPE_MULTIPOLES>
510.46
14.13
4.8
1.41
11.91
11.47
-0.35
-12.42
6.17
-1.01
0.75
-2.47
-0.92
0.71

> <PUBCHEM_SHAPE_SELFOVERLAP>
1082.711

> <PUBCHEM_SHAPE_VOLUME>
286.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$