71771679
  -OEChem-04262408163D

 73 75  0     1  0  0  0  0  0999 V2000
    5.2194    3.6437   -1.3474 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0039   -0.5624   -0.8007 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5873   -1.4883    0.2647 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5731   -1.1024   -0.8689 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2285   -1.2911   -0.4568 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9690   -1.7310   -2.1314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4625   -1.8327   -1.8773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7640   -2.9528    0.7472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0289   -1.4980   -0.6583 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9386   -1.9318    0.2567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7269   -0.5254    1.4574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5618   -3.4702    1.5410 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7363   -3.3415    0.7476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7835   -0.5272    0.2749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7484   -1.5721   -2.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0831   -1.2672    0.4780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7643    0.9243   -0.2151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4567    1.9029    0.7428 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3129    0.0808    0.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5328    3.3692    0.2767 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4577    0.7462    0.2453 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6813    2.1418   -0.2810 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5868    0.1669    0.9701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2892    4.2581    1.2642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1181    3.9170    0.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0113    2.2720   -1.0271 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9382    0.3295    0.3132 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1732    1.7659   -0.1649 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4524   -0.4238    2.1686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4849   -0.0264   -1.0475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1247   -0.2085   -0.5567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1740   -1.1345   -3.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3433   -2.7453   -2.3105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1371   -2.8729   -1.9916 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1002   -1.2433   -2.6104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9193   -3.6245   -0.1061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6570   -3.0446    1.3773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1089   -2.4986   -0.2210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8664    0.5110    1.1329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -0.5404    2.0801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5522   -0.7983    2.1185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4760   -2.9222    2.4871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7252   -4.5223    1.8024 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7102   -4.0220   -0.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5705   -3.6707    1.3787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3972   -0.5837    1.2931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8292   -0.8539    0.3524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5679   -0.6863   -2.6283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8319   -1.6562   -1.8658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4562   -2.4570   -2.5841 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8725   -1.8304    0.9586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2476    0.9988   -1.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7379    1.2712   -0.3303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9512    1.8593    1.7168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4804    1.5457    0.9162 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5664    0.6085   -0.5536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0627    3.4044   -0.6834 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8684    2.4612   -0.9458 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6595    2.8493    0.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7929    4.2777    2.2404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3543    5.2868    0.8945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3098    3.8896    1.4110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5027    3.7935    0.9637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1503    4.9857   -0.1735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6145    3.4222   -0.7697 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9650    1.7122   -1.9691 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7447    0.0455    0.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1000    1.8274   -0.7489 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3083    2.4332    0.6966 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3163   -0.8296    2.6864 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5060   -0.4833    2.6960 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0672    3.7087   -1.8191 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8793   -0.4556   -1.2102 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  1 72  1  0  0  0  0
  2 27  1  0  0  0  0
  2 73  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 30  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 31  1  0  0  0  0
  6  7  1  0  0  0  0
  6 32  1  0  0  0  0
  6 33  1  0  0  0  0
  7 34  1  0  0  0  0
  7 35  1  0  0  0  0
  8 12  1  0  0  0  0
  8 36  1  0  0  0  0
  8 37  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 38  1  0  0  0  0
 10 13  1  0  0  0  0
 10 16  2  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
 12 13  1  0  0  0  0
 12 42  1  0  0  0  0
 12 43  1  0  0  0  0
 13 44  1  0  0  0  0
 13 45  1  0  0  0  0
 14 17  1  0  0  0  0
 14 46  1  0  0  0  0
 14 47  1  0  0  0  0
 15 48  1  0  0  0  0
 15 49  1  0  0  0  0
 15 50  1  0  0  0  0
 16 19  1  0  0  0  0
 16 51  1  0  0  0  0
 17 18  1  0  0  0  0
 17 52  1  0  0  0  0
 17 53  1  0  0  0  0
 18 20  1  0  0  0  0
 18 54  1  0  0  0  0
 18 55  1  0  0  0  0
 19 21  2  0  0  0  0
 19 56  1  0  0  0  0
 20 24  1  0  0  0  0
 20 25  1  0  0  0  0
 20 57  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 26  1  0  0  0  0
 22 58  1  0  0  0  0
 22 59  1  0  0  0  0
 23 27  1  0  0  0  0
 23 29  2  0  0  0  0
 24 60  1  0  0  0  0
 24 61  1  0  0  0  0
 24 62  1  0  0  0  0
 25 63  1  0  0  0  0
 25 64  1  0  0  0  0
 25 65  1  0  0  0  0
 26 28  1  0  0  0  0
 26 66  1  0  0  0  0
 27 28  1  0  0  0  0
 27 67  1  0  0  0  0
 28 68  1  0  0  0  0
 28 69  1  0  0  0  0
 29 70  1  0  0  0  0
 29 71  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71771679

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.68
10 -0.28
13 0.14
16 -0.15
19 -0.15
2 -0.68
21 -0.14
22 0.14
23 -0.14
26 0.28
27 0.42
29 -0.3
5 0.14
51 0.15
56 0.15
70 0.15
71 0.15
72 0.4
73 0.4

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 1 donor
1 15 hydrophobe
1 2 acceptor
1 2 donor
3 20 24 25 hydrophobe
5 3 4 5 6 7 rings
5 9 14 17 18 20 hydrophobe
6 21 22 23 26 27 28 rings
6 3 5 8 10 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0447261F00000001

> <PUBCHEM_MMFF94_ENERGY>
82.4621

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.914

> <PUBCHEM_SHAPE_FINGERPRINT>
100830 2 18339368470003515825
12107183 9 18187633684043363682
12788726 201 18340482369628678536
12975358 362 17840040550676281209
13383661 66 12172190278371336429
14294032 229 17847058879724435813
14347329 18 18410007753985837504
14790565 3 18408044026234492076
14849402 71 18046068163814719707
15064981 113 17274837822277147436
15163728 17 17917159312325171599
15183329 4 18187917417898122998
16112460 7 18408884057424143180
17980427 26 18191856847728585647
19302320 297 18261399884111108993
19958102 18 15410630202267252750
21302155 148 18341334397083694237
21458453 9 14707505748729824776
21756936 100 18411415154507455035
22033318 11 18189892007485233656
22122407 14 18261962928426827032
23559900 14 14692007055022477218
249057 25 18265312015222798115
2838139 119 18201714076406883753
3411729 13 18196374724042771977
4058900 60 18259984855505819179
4280585 95 10375867446699640103
5104073 3 17387398263744045346
57724786 102 18187080663837759802
6058803 2 18124572238473464407
636775 72 18269549615231995888
6376802 137 17680722707470113235
6608658 132 18270390737115194061
7288768 16 18040720255769772315
7808743 9 18271801273437463961
7970288 3 9799692580014709665

> <PUBCHEM_SHAPE_MULTIPOLES>
585.07
16.15
5.07
1.68
5.92
3.86
-0.27
19.31
0.11
-5.89
0.67
-0.21
-0.73
-3.79

> <PUBCHEM_SHAPE_SELFOVERLAP>
1199.429

> <PUBCHEM_SHAPE_VOLUME>
338.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$