13345
  -OEChem-05062403423D

 31 30  0     0  0  0  0  0  0999 V2000
    1.1480    0.0332    0.6968 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.1626   -1.5623    0.4242 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4383    0.5755   -0.1164 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5878    0.6698   -0.4350 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1373    0.3911    2.1554 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6964   -0.6313    1.2508 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2598    0.6516   -0.2051 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2811   -2.0745   -0.8910 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6182    1.9724   -0.2691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5746    0.1407    0.3097 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2657   -3.5873   -0.8343 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8850    2.2229   -1.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9071    0.2650   -0.0556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9104    0.9333   -0.9713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1757    0.4056   -1.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2837    1.7419   -0.1060 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4451   -1.7267   -1.5029 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2173   -1.7261   -1.3370 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7683    2.4011   -0.8063 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6861    2.4379    0.7189 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3559   -4.0171   -1.8358 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0892   -3.9583   -0.2151 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3374   -3.9464   -0.3777 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0550    3.2945   -1.1960 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7506    1.7903   -0.5467 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8266    1.7457   -2.0430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9942   -0.8238   -0.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0964    0.5632    0.9816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9321    0.6451   -0.7088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8232    2.0230   -0.9085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7225    0.6590   -2.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 13  1  0  0  0  0
  6 10  2  0  0  0  0
  7 10  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 11  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 12  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 14  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
13345

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 1.24
10 0.66
13 0.28
2 -0.55
3 -0.55
4 -0.43
5 -0.7
6 -0.57
7 0.06
8 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 5 acceptor
1 6 acceptor

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0000342100000001

> <PUBCHEM_MMFF94_ENERGY>
3.8776

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

> <PUBCHEM_SHAPE_FINGERPRINT>
11031198 65 18342737425122220697
12138202 97 17982187896104220660
122479 349 17460884153130224932
12346645 6 18410004420953811829
12616999 72 18341606027846987309
12932764 1 17346304991376414793
14004458 79 17330008291769258598
14415576 193 18335138687214521101
14817 1 10768110553360827058
15502722 9 18411989026588746231
170605 34 18040151833563765713
17539 30 17479171320669833462
18186145 218 17915758654670586616
19786989 88 18334565837524597117
20388580 30 17844253921502102318
20645477 70 18338509734658305487
20671657 53 17980205179648787310
20708731 107 18200307715114740719
20711985 344 16895401590390281226
21499 59 18338800120964142157
21524375 3 18261108642641952240
22218785 32 18339091492157426196
2255824 54 18268993085774244015
23526113 38 17972607584592485907
23530152 11 18342174526613805902
23532345 88 18198899206623351399
23557571 272 17386590027865541795
298252 57 18263084486601527760
3060560 45 18411138056513622748
7364860 26 18339081488766909492
81539 233 18408323297771238702
9999458 23 16153422844669914848

> <PUBCHEM_SHAPE_MULTIPOLES>
262.62
6.99
2.95
1.29
8.07
3.14
0.51
-5.27
-2.91
-3.7
-1.43
-0.28
-0.04
0.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
472.786

> <PUBCHEM_SHAPE_VOLUME>
169.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$