146149756
  -OEChem-07222402323D

 54 57  0     1  0  0  0  0  0999 V2000
   -3.2581   -1.1783   -1.4291 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2178   -1.2766    2.1980 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0278   -1.8572    0.3084 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9823   -0.8982    0.5901 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4574   -1.4268   -0.4056 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2689   -2.0417    0.9334 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1711   -2.0478   -1.1204 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1732   -0.4244   -0.8727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0910   -0.7685    0.6394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8712   -0.7754   -1.6457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8085   -3.2757    0.2037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0855   -3.2778   -1.1573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5305    1.0527   -1.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1478   -1.4043    0.9744 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3338   -1.0713    0.1071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7872    1.4140   -0.3227 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4953   -0.5866    0.9592 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7281   -0.2978    0.1559 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7900    1.0053   -0.5682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0254    1.2982   -0.9546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7164    1.8653    0.9952 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1804    2.1584    0.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1926    1.6338   -0.2685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8836    2.2009    1.6813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1217    2.0852    1.0494 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2738    3.4277   -0.3754 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3506    4.4671   -0.9712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1818   -2.1996    2.0131 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7642   -2.2184   -1.6591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5895    0.0479    1.1737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0906   -0.9076    1.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0843   -0.8996   -2.7144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1652    0.0595   -1.5509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8983   -3.2808    0.1083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5287   -4.1839    0.7519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4797   -4.1894   -1.2322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7750   -3.2790   -2.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7096    1.6978   -0.7225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6692    1.2790   -2.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3130   -0.9748   -2.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0462   -0.3030   -0.6173 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6321   -1.9701   -0.4439 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7302   -1.3432    1.7206 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2005    0.3103    1.5177 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8240    1.2193   -1.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5145    0.9433   -1.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0962    0.9513   -1.9821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7608    1.9836    1.4981 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1435    1.9437    0.8364 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4473    2.2600    1.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1566    1.5447   -0.7607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8281    2.5571    2.7058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0304    2.3477    1.5831 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4186    5.3889   -1.5000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 40  1  0  0  0  0
  2 14  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  2  0  0  0  0
  4 18  1  0  0  0  0
  5 18  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 28  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  7 29  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 12  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 16  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 15  1  0  0  0  0
 15 17  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 20  2  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 19  1  0  0  0  0
 19 22  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 23  1  0  0  0  0
 20 47  1  0  0  0  0
 21 24  2  0  0  0  0
 21 48  1  0  0  0  0
 22 26  1  0  0  0  0
 22 49  1  0  0  0  0
 22 50  1  0  0  0  0
 23 25  2  0  0  0  0
 23 51  1  0  0  0  0
 24 25  1  0  0  0  0
 24 52  1  0  0  0  0
 25 53  1  0  0  0  0
 26 27  3  0  0  0  0
 27 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146149756

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.68
13 0.14
14 0.57
15 0.06
16 -0.14
17 0.09
18 0.23
19 0.09
2 -0.57
20 -0.15
21 -0.15
22 0.2
23 -0.15
24 -0.15
25 -0.15
26 -0.2
27 -0.18
3 -0.66
4 -0.21
40 0.4
47 0.15
48 0.15
5 -0.21
51 0.15
52 0.15
53 0.15
54 0.18
6 0.3
7 0.3
8 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 1 donor
1 2 acceptor
1 27 hydrophobe
6 16 20 21 23 24 25 rings
8 3 6 7 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
08B6117C00000001

> <PUBCHEM_MMFF94_ENERGY>
73.3757

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10613725 11 16988272071858160786
11070050 100 16515678932178506208
11405975 8 18334568067256630618
11796584 16 13182439059040232765
12107183 9 18338229363609580706
12390115 104 18343585114623474235
12788726 201 17632025173607715128
12892183 10 16371849513830261267
13627175 23 18272941496886848073
13885169 86 18410295813047360921
1454969 45 18340760478294768181
14790565 3 18410856529775829405
14840074 17 18261395516229368245
14848178 5 10591754394249813464
14950920 106 15358804609891408504
15163728 17 18131075917658132095
15183329 4 14979668845711498195
15338160 23 18189906481540468003
15357212 105 18190200038513760340
16112460 7 18411986845247253792
16991981 162 18058173993116055480
17980427 23 18041005033861254647
19309040 13 18268997651804580316
20691028 202 18412262835060026225
20715895 44 18272370841766722322
21120745 212 17979354492983638671
21344244 78 16087320402802076234
21458453 9 16951151549945288257
21756936 100 18341603794190219595
22122407 14 18116436946985011377
22907989 373 18127675239783897782
23198884 109 17346027875564441875
23559900 14 18273207600528728570
249057 3 18340206302817412710
2637199 183 17131253655298950299
2838139 119 18335979774975968061
3009799 131 14188994658253249490
3472631 163 18411699894028062932
3610482 184 18202001074680266053
469060 322 15574989640998745235
474 4 18269551650897962523
5081480 168 16343421833497909864
5104073 3 17895185662875700106
5223283 242 18126586530784510414
57724786 102 18410292523793158012
59755656 520 18337387141438930935
6034566 193 18341057401530623809
633830 44 18260537966464482114
7288768 16 17677329562429457720
7808743 9 18272082752419114931
7970288 3 9439101162122928353

> <PUBCHEM_SHAPE_MULTIPOLES>
528.97
15.43
4.45
1.51
8.54
2.09
0.17
17.39
0.83
2.94
-0.62
-0.93
-0.13
-2.47

> <PUBCHEM_SHAPE_SELFOVERLAP>
1119.511

> <PUBCHEM_SHAPE_VOLUME>
292.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
