70579960
  -OEChem-04252416553D

 38 39  0     1  0  0  0  0  0999 V2000
   -2.8810   -0.8344   -0.9247 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6807   -0.3557    2.2171 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0799   -2.2161    0.7002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8983   -0.7394    0.8001 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1739   -1.0676   -0.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5002    0.4342   -0.7776 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5444   -0.9102   -0.6267 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2626   -0.6705    0.9588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0965   -0.5918    0.6553 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7260   -1.3861   -1.3018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6331   -1.3074   -1.6054 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5971   -1.1568    0.2762 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5260   -0.0032    0.0878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0530    0.8468   -2.1314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6076    0.3266    0.2620 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8813   -0.1426    0.3866 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0384    1.2137   -0.3883 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7493    0.9350    0.2092 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9061    2.2913   -0.5658 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2616    2.1519   -0.2671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3400    1.5855    0.5785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3288    1.5968    1.4767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7872    1.1966   -0.4360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8074   -0.2917    1.4212 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4264   -1.6970   -2.0729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9767   -1.5563   -2.6057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8272    0.1468   -2.4664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2624    0.8303   -2.8897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4886    1.8499   -2.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2872   -1.0794    0.7587 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9908    1.3624   -0.6319 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8046    0.8267    0.4416 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5269    3.2392   -0.9366 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9371    2.9910   -0.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0384    2.5003    0.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0893   -0.1018    2.7543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6506    0.7045    2.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8440    2.5241    1.7045 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2 36  1  0  0  0  0
  3 12  2  0  0  0  0
  4 15  2  0  0  0  0
  5  8  2  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  9 24  1  0  0  0  0
 10 11  2  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 13  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 21  1  0  0  0  0
 16 18  1  0  0  0  0
 16 30  1  0  0  0  0
 17 19  2  0  0  0  0
 17 31  1  0  0  0  0
 18 20  2  0  0  0  0
 18 32  1  0  0  0  0
 19 20  1  0  0  0  0
 19 33  1  0  0  0  0
 20 34  1  0  0  0  0
 21 22  2  0  0  0  0
 21 35  1  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70579960

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.36
10 -0.15
11 -0.15
12 0.4
13 0.09
15 0.49
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.53
20 -0.15
21 -0.14
22 -0.3
24 0.15
25 0.15
26 0.15
3 -0.57
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.45
37 0.15
38 0.15
4 -0.57
5 0.09
6 0.34
7 0.08
8 0.08
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 donor
1 22 hydrophobe
1 3 acceptor
1 4 acceptor
6 13 16 17 18 19 20 rings
6 5 7 8 9 10 11 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>
10

> <PUBCHEM_CONFORMER_ID>
0434F6F800000001

> <PUBCHEM_MMFF94_ENERGY>
73.3866

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.53

> <PUBCHEM_SHAPE_FINGERPRINT>
10447042 23 10952057753887724900
105312 117 17417811772568794439
10554248 39 17701530702778846421
106641 1 14634879677537266556
10670039 82 16773530875200387833
11796584 16 10087647004749580373
12236239 1 18130783486815934902
12403259 415 17676487203061823951
12596602 18 18260555485767653185
12633257 1 16299225877625891948
12670543 26 16128661825168092094
12788726 201 17131562643192679104
12839892 36 13623525757925548641
12892183 10 16733256851138808295
12895836 83 17846498192137727924
13167372 99 18341052930306294480
13583140 156 17676756588111817319
13675066 3 17313101908859644247
13785724 45 17766001597576479742
13955234 65 18042119860825820490
14251740 57 12613018471537913776
14251752 14 16988849336968981380
14251764 75 18119258495780500900
14848178 5 8646773274536528949
15081414 286 18333449842197993940
15188451 53 14562535106938624993
1601671 61 17632859711221638737
17134984 74 11887662953743608773
17834072 8 14476958978566090665
17857418 61 8358259241548616429
17959699 21 18059292183983869744
18222031 100 9655581799038899580
18335252 114 18272647913806310572
18785283 64 16879085215458885853
193927 3 9222960321659312876
200 152 9295292750327386366
20567600 247 9079113332579112637
21033648 29 17095518466206953557
22079108 93 17676205805315455195
22393880 68 14620498026817598965
22956985 138 13263776462476541608
23402539 116 15913328013776874918
23559900 14 18341047433228638498
2838139 119 18412538821347938444
2916195 48 17821722853510462820
312425 54 17240772740155943593
392239 28 17313106379983954465
4259306 186 10592045764741509941
4325135 7 18410293657717258511
4463277 69 11095890384296213984
465052 167 12396304759276787696
474 4 18187361077841458364
5104073 3 18114735053598440610
5718773 13 11891632260146050289
57724786 102 18199470974287172983
59682541 52 13613966531141310757
633830 44 18272090440284331991
76465 3 10953460739018990823
7808743 9 18202002119037533897
7970288 3 7997428108716228816
8272917 22 18411139100386178822
960060 61 13542468687200296752

> <PUBCHEM_SHAPE_MULTIPOLES>
429.27
14.16
2.06
1.53
6.74
0.54
0.15
10.07
-2.19
-1.3
0.15
1.54
-0.06
-1.36

> <PUBCHEM_SHAPE_SELFOVERLAP>
916.624

> <PUBCHEM_SHAPE_VOLUME>
236.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$