9467986
  -OEChem-04192411503D

 44 47  0     0  0  0  0  0  0999 V2000
    0.8485    3.4568    1.4041 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4535   -1.8523   -0.4836 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8237    0.7106   -1.2452 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9665   -2.2464   -0.2833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4672    0.9023    0.2107 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1392   -2.2560   -0.3877 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7945    1.2706    0.0257 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2421    2.5557    0.1045 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6886    0.2800   -1.1041 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3790   -0.1554    0.0394 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0061   -1.4810   -0.1680 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8672   -0.0354   -0.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4255    0.8143    0.2804 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0834    0.4213    0.3086 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3007   -1.4775   -0.3345 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6900   -1.8955   -0.1455 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7193   -0.9220    0.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0618    1.4009    0.5562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4826    2.4006   -0.7978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4583    1.5933   -1.6435 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2827    2.5194    1.3299 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0687    2.2982    0.4071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0993    1.7671   -0.6871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7079    0.0166   -0.1864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8379   -1.3815    0.2476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7058   -1.9438    1.1076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3517   -3.3140    1.1286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2883   -3.4468    0.2664 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2983    0.2943    0.9009 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1690    0.6091   -0.8772 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7410    1.8428    0.4222 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1134   -3.2537   -0.5621 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4131   -2.9307   -0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6757   -1.2287    0.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3640    3.3983   -1.2362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8787    2.5242    0.2175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4110    2.1276   -1.7236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0639    1.4573   -2.6565 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1702    2.8385    1.8585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6144    3.4133    0.5044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0855   -0.4790   -1.4085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4985   -1.4622    1.6616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8135   -4.1056    1.7007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6813   -4.2830   -0.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
  2 15  2  0  0  0  0
  3 23  2  0  0  0  0
  4 25  1  0  0  0  0
  4 28  1  0  0  0  0
  5 24  2  0  0  0  0
  6 11  1  0  0  0  0
  6 15  1  0  0  0  0
  6 32  1  0  0  0  0
  7 18  1  0  0  0  0
  7 22  2  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 40  1  0  0  0  0
  9 20  1  0  0  0  0
  9 24  1  0  0  0  0
  9 41  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 16  1  0  0  0  0
 12 15  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 14  2  0  0  0  0
 13 31  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 16 17  2  0  0  0  0
 16 33  1  0  0  0  0
 17 34  1  0  0  0  0
 18 21  2  0  0  0  0
 19 20  1  0  0  0  0
 19 23  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 21 39  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 42  1  0  0  0  0
 27 28  2  0  0  0  0
 27 43  1  0  0  0  0
 28 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9467986

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
125
107
24
140
56
161
35
77
151
27
100
149
104
141
45
102
145
123
73
122
26
165
89
153
51
42
30
115
7
69
137
103
152
63
48
101
126
46
131
79
142
99
148
3
53
158
83
65
136
20
144
95
23
135
159
86
47
40
117
96
78
76
43
146
106
49
133
91
82
41
50
5
157
54
113
155
22
62
116
16
28
163
84
6
64
139
29
127
93
129
143
57
80
4
44
8
154
68
98
21
92
71
94
124
31
150
39
130
13
67
128
120
160
2
134
58
18
32
118
59
87
97
61
12
110
38
85
36
37
119
109
17
81
33
60
164
52
25
55
34
105
19
74
14
114
147
11
10
66
121
72
88
138
156
111
15
132
112
108
162
9
75
90
70

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
38
1 -0.08
10 -0.14
11 0.12
12 0.2
13 -0.15
14 0.05
15 0.57
16 -0.15
17 -0.15
18 0.17
19 0.06
2 -0.57
20 0.3
21 -0.11
22 0.44
23 0.57
24 0.71
25 0.05
26 -0.15
27 -0.15
28 -0.01
3 -0.57
31 0.15
32 0.37
33 0.15
34 0.15
39 0.15
4 -0.28
40 0.37
41 0.37
42 0.15
43 0.15
44 0.15
5 -0.57
6 -0.55
7 -0.57
8 -0.49
9 -0.73

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
1 8 donor
1 9 donor
5 1 7 18 21 22 rings
5 4 25 26 27 28 rings
5 6 10 11 12 15 rings
6 10 11 13 14 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
18

> <PUBCHEM_CONFORMER_ID>
0090785200000001

> <PUBCHEM_MMFF94_ENERGY>
50.754

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.914

> <PUBCHEM_SHAPE_FINGERPRINT>
10049733 31 17899152778276479555
10391435 84 18336816563559820769
10462674 296 17911506911836523919
11393246 34 18411132580989534815
11621639 307 13479675505197653575
117089 54 18189904291445270427
11756154 5 18412818084125769506
11963148 33 18261948545272832370
12342043 65 18337387262125081865
12539747 164 18054519006487145608
12643181 29 18334853897271656845
12717326 120 18187355576320857482
13402501 40 18409729577739266275
1361 87 18335409176308206997
13673619 4 18408041831780406645
13690498 29 17894909612400875821
13782708 43 18334007319777095073
14178184 131 18201716292879950519
14251751 18 18334296478808845157
14251764 30 18409166632033216085
14420673 8 18410013252371819403
14556957 393 14273995725006370103
14950920 106 17631739408564382107
15019793 15 18052534658260345375
15350500 55 9871749083668533914
15351339 4 18114452371261984899
15352257 5 18409166619190369231
15361156 5 17968105248186556245
15510800 12 18336816602821103375
17627616 140 17895746284804633043
18608769 82 18408321098790538078
19246450 95 17131562631114859385
19611394 137 18413393137629808078
20621476 21 18408322202992518669
21095086 4 18262243338937495939
21196832 93 18335143107110336870
21267235 1 18130505233154458092
21307412 95 18261942030296970341
21623969 137 18131352994535525734
21796203 349 17561088050426600096
22122407 14 12247096680781340398
22149856 69 18201727245336160048
23559900 14 18335690672755031461
25269216 80 16153427269008274107
2747138 104 18130783431113151424
2748736 6 9439412302380243083
2838139 119 9151165446270140145
3089732 80 18336543906520103939
3525247 94 18261110722614535402
4073 2 18410007706736051729
4107672 100 17822006463661199645
437795 70 18040999604621744123
439807 62 18407761425917892541
4435113 14 18336275629862291171
4461854 278 17346878953868908702
46194498 28 18113610214565208308
484989 97 18410014347351239634
54039377 194 18343024380978387462
54583773 228 18335146423663691028
636775 8 18341903948913208718
8863177 126 18411415159129041193
999808 66 18342457027986966927

> <PUBCHEM_SHAPE_MULTIPOLES>
536.68
22.8
4.21
1.12
3.84
0.25
-0.01
22.85
0.74
-3.74
-1.13
-1.14
-0.51
3.7

> <PUBCHEM_SHAPE_SELFOVERLAP>
1166.617

> <PUBCHEM_SHAPE_VOLUME>
295.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$