59163410
  -OEChem-04252412573D

 70 71  0     1  0  0  0  0  0999 V2000
   -7.9131   -0.8527    0.5874 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8099    0.5394   -0.7972 P   0  0  1  0  0  0  0  0  0  0  0  0
   -8.9806   -0.0240   -0.3327 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0793   -2.2624    0.2647 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0414   -0.3859    1.9591 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3331   -0.7837   -0.4646 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8366   -0.8527   -0.0719 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6558   -0.8236    1.4597 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1396   -1.8665    0.2781 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4648   -1.9214    2.1596 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9443   -1.8088    1.7885 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5737   -0.9579   -1.9708 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2821   -1.8452    3.6746 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1571   -0.0241   -0.2579 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1518    1.8208    0.4603 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0511   -0.7707   -2.2951 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0854   -2.3269   -2.4290 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0412    0.6441   -1.0581 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8267    3.2260   -0.0429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3359    0.1742   -0.5832 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1023    4.2750    1.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4573    0.8730   -1.3552 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8214    5.6812    0.5300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8186    0.4433   -0.8711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4520   -0.6540   -1.4547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4449    1.1426    0.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7116   -1.0517   -1.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7046    0.7449    0.6085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3379   -0.3522    0.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7307    0.1951   -0.1615 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4002   -1.7932   -0.4212 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0023    0.1117    1.9066 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6065   -0.9532    1.7445 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2129   -1.7613    0.0923 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8527   -2.8754   -0.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0909   -2.8980    1.8241 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5107   -2.6221    2.2584 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3607   -0.8692    2.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0243   -0.1888   -2.5251 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6411   -0.8904    4.0737 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8353   -2.6486    4.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2260   -1.9495    3.9445 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0809   -1.1072   -0.4111 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9886    0.1563    0.8084 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2215    1.8236    0.6988 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5991    1.6499    1.3901 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6689   -1.6200   -1.9878 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4512    0.1401   -1.8374 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1812   -0.6721   -3.3793 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6751   -3.1609   -2.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1852   -2.3867   -3.5207 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0290   -2.5088   -2.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1004    1.7344   -0.9552 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1534    0.4192   -2.1267 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7738    3.2915   -0.3425 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4244    3.4537   -0.9352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4173   -0.9130   -0.7079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4422    0.3781    0.4899 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1484    4.2135    1.3574 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4793    4.0775    1.9156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3657    0.6612   -2.4282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3631    1.9621   -1.2562 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4542    5.9228   -0.3300 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0237    6.4143    1.3171 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7747    5.7874    0.2276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9737   -1.2069   -2.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9611    1.9988    0.6233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1885   -1.9053   -1.4802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1755    1.3093    1.4084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9305   -0.2013   -0.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1 29  1  0  0  0  0
  2  7  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3 70  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  6 30  1  0  0  0  0
  7  8  1  0  0  0  0
  7 31  1  0  0  0  0
  8 10  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 11  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 36  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 39  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 18  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 19  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 16 49  1  0  0  0  0
 17 50  1  0  0  0  0
 17 51  1  0  0  0  0
 17 52  1  0  0  0  0
 18 20  1  0  0  0  0
 18 53  1  0  0  0  0
 18 54  1  0  0  0  0
 19 21  1  0  0  0  0
 19 55  1  0  0  0  0
 19 56  1  0  0  0  0
 20 22  1  0  0  0  0
 20 57  1  0  0  0  0
 20 58  1  0  0  0  0
 21 23  1  0  0  0  0
 21 59  1  0  0  0  0
 21 60  1  0  0  0  0
 22 24  1  0  0  0  0
 22 61  1  0  0  0  0
 22 62  1  0  0  0  0
 23 63  1  0  0  0  0
 23 64  1  0  0  0  0
 23 65  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 66  1  0  0  0  0
 26 28  2  0  0  0  0
 26 67  1  0  0  0  0
 27 29  2  0  0  0  0
 27 68  1  0  0  0  0
 28 29  1  0  0  0  0
 28 69  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
59163410

> <PUBCHEM_CONFORMER_RMSD>
1.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 1.49
14 0.17
15 0.17
2 -0.5
22 0.14
24 -0.14
25 -0.15
26 -0.15
27 -0.15
28 -0.15
29 -0.01
3 -0.68
4 -0.65
5 -0.65
66 0.15
67 0.15
68 0.15
69 0.15
7 0.17
70 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 23 hydrophobe
1 3 acceptor
1 4 acceptor
1 5 acceptor
3 12 16 17 hydrophobe
4 1 3 4 5 anion
6 24 25 26 27 28 29 rings
6 6 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <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>
0386C31200000001

> <PUBCHEM_MMFF94_ENERGY>
53.9852

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.652

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 14836400350756945087
10299344 5 17822295656620183591
11443803 9 15285652049202735804
12166972 35 17917715690752101472
12616971 3 18060412547693711901
12778500 126 15123504792668715670
13533116 47 18260544558711747785
13673619 4 18334297547844804181
13782708 43 18041272188820537383
14114211 68 18122919890976117148
14849402 71 18339922722853695984
15183329 4 18186525393022529083
15348495 7 16056584487102727486
15352257 5 17240485801764853099
15475509 35 17821997697374063178
17134984 74 16877662340766244258
19841028 212 18193545887231919007
20578428 11 18187366592922806292
21049683 271 18259421923629221844
21150785 3 14851610998747028895
21344244 78 18131340900314263592
21792934 111 16988563473258614929
21987483 16 18120089735788268499
23081809 10 17386288688232492933
23522609 53 17606706646139974276
439807 62 17240480265483215467
5104073 3 18271239551633783563
54076057 127 18199191861315959356
5470011 282 15936413338550223439
57359948 33 9943539487490485979
58083652 198 18341325674548422169
9841814 1 18338221714278133536
9962374 69 18271800267771623599

> <PUBCHEM_SHAPE_MULTIPOLES>
586.9
25.56
4.01
2.44
53.39
8.83
-1.19
-16.35
-1.87
-7.72
-1.62
-4.97
-2.02
0.25

> <PUBCHEM_SHAPE_SELFOVERLAP>
1141.361

> <PUBCHEM_SHAPE_VOLUME>
356.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$