71587144
  -OEChem-10091915373D

 42 42  0     0  0  0  0  0  0999 V2000
   -2.8739    0.1972   -0.0091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5682    2.0797    0.2818 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4035   -0.8690    0.8451 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4917   -0.5067   -0.0340 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3041    0.4513    0.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8209    0.2476    0.0416 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9735   -0.2957   -0.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0456   -0.6604   -0.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7877    0.6653    0.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3734    0.0963   -0.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5383   -0.0822   -0.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5570   -0.8562   -0.1264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6963    0.8740    0.1134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0565    0.9993    0.0707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2593    0.1151   -0.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2923    0.0797   -0.9886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1247   -0.9951   -0.5950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5409   -1.5401    0.5252 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4469   -1.2533    0.7679 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4341   -1.0492   -0.9854 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3635    1.2082   -0.7073 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3529    0.9816    1.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8806    0.7809    0.9985 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8490    1.0095   -0.7474 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9335   -0.8433   -0.9725 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9054   -1.0380    0.7816 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9786   -1.2073   -1.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0253   -1.4116    0.6969 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8482    1.3983   -0.7530 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8441    1.2310    1.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4357    0.6746    0.8772 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4262    0.8091   -0.8828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6058   -0.8117    0.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6200   -0.6039   -0.9719 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5490   -1.5590    0.7128 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4966   -0.2960   -0.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5391   -1.4318   -1.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0446    1.7505   -0.7273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0974    1.5014    1.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4303    0.7443   -1.8295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0359   -1.3309   -1.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7966   -2.3634    1.1761 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  2 13  2  0  0  0  0
  3 15  1  0  0  0  0
  3 18  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  7  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 13  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 14 15  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 40  1  0  0  0  0
 17 18  2  0  0  0  0
 17 41  1  0  0  0  0
 18 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71587144

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.43
11 0.06
13 0.66
14 0.46
15 -0.04
16 -0.15
17 -0.15
18 -0.01
2 -0.57
3 -0.28
40 0.15
41 0.15
42 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 12 hydrophobe
1 2 acceptor
1 3 acceptor
5 3 15 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
0444554800000001

> <PUBCHEM_MMFF94_ENERGY>
3.4405

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10066227 49 18337954472892120238
11315181 36 18333453145154106793
11638347 137 16343707604787198702
12091667 2 16660364771089171949
13073987 5 16701750328681619124
13288520 33 18409448103542874589
13533116 47 13479397371763793064
14123256 10 18408885131471148998
1420 363 18272373079091119157
14202775 3 18342462505311050934
14251764 18 18201721743693705354
14251764 46 18412825784996908430
14428016 248 13398627286795546410
14729087 3 8502656999691236391
155225 1 7853583413934015639
15690457 1 18411134741157604854
15716309 27 17846779624502128861
16120349 18 17821732772019849524
18006028 8 18342738524380868216
18335252 98 18273500061456775854
20281389 69 10592044652350417250
21095086 128 18273495659547749094
21095123 145 13398621796788222141
21150785 3 17240201032410569214
21267235 1 18272653446272592904
21304253 13 9871744693817085402
21315763 28 18409449164294600452
22224240 67 16630522943063489734
22896161 15 18411982460148044880
23035841 295 17418093230196830175
23521765 1 18342175562259560500
23559900 14 18042404797967923833
246663 6 17846500335753442654
28498 318 11386361535808458552
33532 11 18338516344924534930
33684 2 18410573980856490350
4325135 7 18334857216421754598
5758199 1 13686297976646488876
57583515 80 15502376724984974705
59682541 35 17989484143850226034
67123 10 18408886244548037276
8209 1 15285358419020086446

> <PUBCHEM_SHAPE_MULTIPOLES>
352.82
29.13
1.24
0.73
38.71
0.16
-0.04
-11.36
-2.39
-1.4
0.13
-0.72
-0.07
0.34

> <PUBCHEM_SHAPE_SELFOVERLAP>
685.474

> <PUBCHEM_SHAPE_VOLUME>
213.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$