1752
  -OEChem-04182408213D

 40 40  0     0  0  0  0  0  0999 V2000
    6.6301   -0.9615   -0.6264 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1782   -0.0639   -0.1599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5588    0.4470    0.2584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0239    0.7396    0.4475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6742   -0.4034   -0.3562 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3576    0.1819    0.0879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0535    0.0841    0.0933 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5064    0.9991    0.6916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2073   -0.7139   -0.5174 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8760    0.4750    0.3397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5770   -0.2795   -0.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4780   -0.4648    1.1626 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5100    0.9415   -0.8017 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7445   -0.9494    0.8364 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7765    0.4566   -1.1281 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3939   -0.4887   -0.3090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0779   -1.1142    0.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0963   -0.0386   -1.2536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6739    1.4916   -0.0549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6395    0.4258    1.3519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1300    0.7529    1.5392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0942    1.7806    0.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6086   -0.3620   -1.4501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5451   -1.4523   -0.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4283   -0.8578    0.4316 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4619    0.1560   -1.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1709    1.1418   -0.1734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1161    0.0251    1.1872 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4010    1.0293    1.7841 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4255    2.0442    0.3641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0726   -1.7782   -0.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1781   -0.6163   -1.6091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3614   -0.8811   -0.4883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7634    0.7721   -0.2584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6549   -0.4036    1.0660 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9791   -0.8311    2.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0365    1.6760   -1.4469 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2144   -1.6861    1.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2771    0.8189   -2.0218 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9037   -1.6064    0.0484 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 40  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3  5  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4  6  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5  7  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  8  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 10  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 14  1  0  0  0  0
 12 36  1  0  0  0  0
 13 15  2  0  0  0  0
 13 37  1  0  0  0  0
 14 16  2  0  0  0  0
 14 38  1  0  0  0  0
 15 16  1  0  0  0  0
 15 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1752

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.53
10 -0.14
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 0.08
36 0.15
37 0.15
38 0.15
39 0.15
40 0.45
8 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 donor
1 11 hydrophobe
6 10 12 13 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
2

> <PUBCHEM_CONFORMER_ID>
000006D800000001

> <PUBCHEM_MMFF94_ENERGY>
16.8268

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10299344 5 18333169462606202579
10354089 29 11672061943925197130
106641 1 16988837286013506946
10968037 39 14201396089316652491
11524674 6 17274821390038241279
11638347 137 14045748123175824037
125118 31 12175630585792954267
12714333 28 12540695920597645025
12730499 353 15357699665098179440
13073987 5 12750974195374188739
13533116 47 17749663013420982507
13668630 136 18411703175072152327
13685833 64 17632859728317092312
13836976 161 18040720260296860514
14123256 10 15719391737416504053
1420 363 16988844986462509517
14251764 18 17132116861709565689
14251764 46 17967533475800122499
14729087 3 10015591597699305939
14933364 13 16515400764463314557
15048467 5 11386367045465405103
15183329 4 18040152903464069297
15348495 7 15338825530406135631
15690457 1 17203603801160774695
15716309 27 16702017591595820557
17834072 8 17603587430430218435
17834076 25 18333731321479590621
20621476 8 18060138727013230457
20645477 70 17168137889544154674
20735858 18 14908181945489865149
20767249 213 11025796496798466761
21130983 4 11314308343473646991
21150785 3 16298106488826003863
21267235 1 18131917048189936233
220451 1 17385998486747478107
221357 26 17095239215907381340
22224240 67 10807932661490742373
22956985 138 17769666299896577142
23035841 295 18343582958807997207
246663 6 18202568371208967271
28498 318 18202563956683953661
29717793 49 18408046195540772668
300161 21 8358258138011189761
3004659 81 18334574650829195264
33532 11 18060419088596880015
351380 3 18343017791902319439
4340502 62 13398633857267528917
465052 167 18273217516695208670
522135 26 17748825211805044216
59682541 35 8502365629769083783
59755656 215 18131917040164621311
59755656 520 18261386785373303535
6025842 7 16008742481937061514
6438161 24 17968087591597089042
8209 1 16515402971870730607

> <PUBCHEM_SHAPE_MULTIPOLES>
323.4
22.45
0.99
0.96
36.43
0.02
0.02
3.93
-6.4
-1.32
0.01
-0.52
-0.02
-0.46

> <PUBCHEM_SHAPE_SELFOVERLAP>
630.631

> <PUBCHEM_SHAPE_VOLUME>
195.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$