7194
  -OEChem-03151608013D

 31 32  0     0  0  0  0  0  0999 V2000
   -0.1750    1.1321   -0.3615 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5862    2.4480    0.8939 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0745    1.6799   -1.0616 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6798    0.4313   -0.4674 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8371    2.1428   -0.3004 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6480    0.5476    0.5176 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2570   -0.8095   -0.9177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2964    0.2987    0.1444 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2077   -0.6062    1.0663 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8167   -1.9634   -0.3691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3548    1.3988    0.2781 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7920   -1.8616    0.6229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6682    0.5513    0.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8276   -1.0092    0.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5713   -0.5041    0.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7306   -2.0645   -0.1069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1025   -1.8119   -0.1115 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8111    1.4821   -2.1087 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8218    2.4826   -1.0789 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4523    3.0616   -0.7577 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0838    2.3425    0.7492 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9767    1.5209    0.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4988   -0.9005   -1.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9667   -0.5272    1.8391 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4927   -2.9409   -0.7140 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2276   -2.7601    1.0504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0503    1.5646    0.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7659   -1.2388    0.0362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6394   -0.3077    0.0078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3660   -3.0834   -0.1997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8056   -2.6338   -0.2104 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  9  1  0  0  0  0
  6 22  1  0  0  0  0
  7 10  2  0  0  0  0
  7 23  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 12  2  0  0  0  0
  9 24  1  0  0  0  0
 10 12  1  0  0  0  0
 10 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 15  1  0  0  0  0
 13 27  1  0  0  0  0
 14 16  2  0  0  0  0
 14 28  1  0  0  0  0
 15 17  2  0  0  0  0
 15 29  1  0  0  0  0
 16 17  1  0  0  0  0
 16 30  1  0  0  0  0
 17 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7194

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.43
10 -0.15
11 0.63
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
2 -0.57
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 0.14
30 0.15
31 0.15
4 -0.14
5 0.28
6 -0.15
7 -0.15
8 0.09
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
6 4 6 7 9 10 12 rings
6 8 13 14 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
00001C1A00000001

> <PUBCHEM_MMFF94_ENERGY>
44.6431

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18341330072125129503
10366900 7 17775559845191874648
10447042 23 18340193197906751095
10616163 171 18266748071745044919
10618630 7 18411139138428376588
12400797 245 18412259515566608662
12553582 1 18339941384121853261
12670545 2 18041268886038243683
14178342 30 18268710507127756992
14251705 54 18410858771743457206
15196674 1 18410293609718250655
15342168 16 12895059752106660184
15352361 1 18409446973027758250
15415430 10 18334009459277320330
17492 89 18410014338034110162
17834072 14 18412537700197359205
18186145 218 12612752423639923237
20261772 1 17917706933340139390
20291156 8 18408323272133355314
20442098 301 18343866614952854790
20626108 58 18261943167276548905
20645477 70 18114180899141889893
21250096 35 18413105086909947891
21501925 9 18410008840765316164
21673915 165 18411696574108267050
2255824 54 18045791340551438732
22646028 28 18334013886829530786
23184049 29 18411423886291674620
23463225 33 18411142467302331317
23557571 272 18060140899338137706
23559900 14 18271808986592215556
3004659 81 18260831513797300167
339767 52 18335969922241882850
4921388 177 15719682068869143075
5104073 3 18339367456632898793
5161694 15 13623534541233635346
5309563 4 16894282876022396947
8988823 20 17489294335190111945
9709674 26 18336272326599657363

> <PUBCHEM_SHAPE_MULTIPOLES>
338.11
9.22
2.59
0.91
1.97
0.23
0
-4.48
-1.29
-0.04
0
-0.65
0.09
-0.73

> <PUBCHEM_SHAPE_SELFOVERLAP>
718.474

> <PUBCHEM_SHAPE_VOLUME>
187.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
