68715979
  -OEChem-04192419353D

 29 29  0     0  0  0  0  0  0999 V2000
    1.9547    1.2651    0.6544 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6063   -0.0981    0.7570 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7783    0.4355   -1.5157 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0245    0.2790    0.5070 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3972   -1.0207    0.1637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3209    0.5890    0.7064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2935   -0.4005    0.5627 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4245   -2.0102    0.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9207   -1.7002    0.2194 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8351    2.3997   -0.2006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7952   -1.3694   -0.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2109    2.9838   -0.4405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2759    0.3245   -0.4032 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2627   -2.3097   -0.8947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7091    0.6322   -0.0857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6202    1.5968    0.9836 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6786   -3.0368   -0.2311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6733   -2.4765    0.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3889    2.1218   -1.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1948    3.1450    0.2836 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5265   -0.8028    0.5222 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6799    3.2682    0.5072 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8669    2.2434   -0.9103 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1548    3.8654   -1.0851 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3317   -2.4794   -0.9748 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6152   -2.9093   -1.5243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2021   -0.2635    0.3001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2231    0.9482   -0.9979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7591    1.4443    0.6436 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 10  1  0  0  0  0
  2  7  1  0  0  0  0
  2 13  1  0  0  0  0
  3 13  2  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  2  0  0  0  0
  6 16  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  2  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 12  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 14  2  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 15  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68715979

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.36
10 0.28
11 -0.18
13 0.66
14 -0.3
15 0.06
16 0.15
17 0.15
18 0.15
2 -0.23
21 0.15
25 0.15
26 0.15
3 -0.57
4 0.08
5 0.03
6 -0.15
7 0.08
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 14 hydrophobe
1 3 acceptor
6 4 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
041885CB00000001

> <PUBCHEM_MMFF94_ENERGY>
49.5042

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10756046 5 18271526519251524814
11471102 20 18339640045079660635
12138202 78 18409167692911204676
12173636 292 17546166762915232004
13380535 21 18266750262220271579
13380536 305 18408885113843010450
14115302 16 17274528859335356783
14181834 199 18336256920952516702
14250199 8 18412825759496149453
14508225 48 18052545361840411230
14614273 12 17905050600704939522
14648413 74 18336551611385594994
14911166 2 18339084774259161454
15219456 202 18334018332363288467
15342168 16 18262238936548492621
16945 1 18337955580059532114
17041 50 18336263423079445446
17134986 127 18192998338276496132
1813 80 17771922544858228406
18186145 218 18337100177762307179
18785283 64 18261965123144221056
19422 9 17917423229670689855
20233049 118 17969218932763031134
20473742 2 18408037403478993190
20645477 70 18413386527864835655
20671657 1 18411984680055449237
20671657 53 18197219148466469286
21501502 16 18267294511907438227
21524375 3 17901942264417195728
221490 88 18410862096312271779
2255824 54 18411696556506540971
23114952 82 18408887334504503204
23175994 123 18192440675153425086
23402539 116 17983295924526083070
23419403 2 17609822778193585256
23526113 38 17970356922781682187
23557571 272 17459201835867037449
23559900 14 18341615898204696562
23598291 2 18131340904682473021
25 1 18338796835403987176
2748010 2 18338524156483434138
3060560 45 18269546152986857391
3071541 12 18411426115564375992
3071541 158 18335988584238514366
3250762 1 18191601949813953506
58734987 36 18338798888551186014
6049 1 17968111831991119497
633830 44 18335129874658586591
7364860 26 18341617035853617160
81228 2 17836376947491927138
9999458 23 18334296435880654215

> <PUBCHEM_SHAPE_MULTIPOLES>
291.09
6.53
2.87
0.93
5.77
1.23
0.16
1.64
1.64
-4.25
0.52
0.22
0.01
0.41

> <PUBCHEM_SHAPE_SELFOVERLAP>
595.765

> <PUBCHEM_SHAPE_VOLUME>
167.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$