58560015
  -OEChem-04192420043D

 74 77  0     1  0  0  0  0  0999 V2000
   -0.1452   -2.2938   -0.0794 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4982    3.6727   -1.8452 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9185   -0.5977   -2.9458 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9431   -0.9206    2.3602 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1647   -3.8206   -1.2151 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1202   -0.6468   -0.3569 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4414   -0.1270   -1.2712 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1336    0.0905   -0.7186 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0151    0.4347    0.5403 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6757    1.3200   -1.2855 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4872    0.3279    0.0870 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6805    1.8058    1.1918 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7003   -1.2271   -0.5311 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2096    2.5962   -1.2251 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1761   -0.2555   -1.7983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6795    2.9508    0.1789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3013   -0.6333    0.9451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5413    2.0372    2.4466 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0332    1.6048   -0.6621 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8201   -1.1545    0.4700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    4.2018    0.4791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7801   -0.4646    0.7209 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2014    1.5427   -1.3231 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0849   -1.4856    0.1626 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5409    1.8807   -0.7205 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2904   -1.3557    1.0565 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2111   -3.5388   -0.5021 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8794    1.1767    0.6080 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4249   -1.2092   -0.2666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5055    0.4361    1.5007 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1929   -0.3082    0.3842 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0020   -2.7036    1.1850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7559   -4.5458    0.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1012    1.8231    1.2628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7953   -1.0532   -0.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8761    0.5922    1.2929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5209   -0.1525    0.3054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8322   -0.3205    1.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8702    1.1290   -2.3519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9653    1.3137    0.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3435    1.7234    1.5752 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1077   -1.4768   -1.5215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1083    2.4356   -1.8338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2730   -0.2715   -1.8350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0972   -0.4626    2.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0144   -1.6759    0.7531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5828    2.2636    2.1969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1486    2.8670    3.0445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5309    1.1529    3.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0580    1.9175    0.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5786   -0.7945    1.4658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4077    4.4886    1.4680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0703    4.9868   -0.2704 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6880    3.4099   -2.7620 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2024    1.2649   -2.3742 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2881   -1.8417   -0.8472 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3108    1.6422   -1.4660 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5796    2.9697   -0.5879 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0443    1.2755    1.3078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8733   -1.9181   -0.8782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0146    1.0235    2.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9203   -2.6027    1.7757 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2768   -3.1234    0.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3707   -3.4313    1.7085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7211   -4.5388    1.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4781   -5.5433   -0.3091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7648   -4.3201   -0.3116 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9002    2.8702    1.5118 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3685    1.3005    2.1879 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9747    1.7926    0.6021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2977   -1.6337   -1.2426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4409    1.2938    1.8997 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7536   -0.8945    2.8971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5880   -0.0311    0.1436 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 27  1  0  0  0  0
  2 14  1  0  0  0  0
  2 54  1  0  0  0  0
  3 15  2  0  0  0  0
  4 26  1  0  0  0  0
  4 73  1  0  0  0  0
  5 27  2  0  0  0  0
  6 31  2  0  0  0  0
  7 11  1  0  0  0  0
  7 15  1  0  0  0  0
  7 44  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 15  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 38  1  0  0  0  0
 10 14  1  0  0  0  0
 10 19  1  0  0  0  0
 10 39  1  0  0  0  0
 11 17  1  0  0  0  0
 11 40  1  0  0  0  0
 12 16  1  0  0  0  0
 12 18  1  0  0  0  0
 12 41  1  0  0  0  0
 13 20  1  0  0  0  0
 13 42  1  0  0  0  0
 14 16  1  0  0  0  0
 14 43  1  0  0  0  0
 16 21  2  0  0  0  0
 17 22  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 19 23  2  0  0  0  0
 19 50  1  0  0  0  0
 20 24  2  0  0  0  0
 20 51  1  0  0  0  0
 21 52  1  0  0  0  0
 21 53  1  0  0  0  0
 22 29  2  0  0  0  0
 22 30  1  0  0  0  0
 23 25  1  0  0  0  0
 23 55  1  0  0  0  0
 24 26  1  0  0  0  0
 24 56  1  0  0  0  0
 25 28  1  0  0  0  0
 25 57  1  0  0  0  0
 25 58  1  0  0  0  0
 26 31  1  0  0  0  0
 26 32  1  0  0  0  0
 27 33  1  0  0  0  0
 28 31  1  0  0  0  0
 28 34  1  0  0  0  0
 28 59  1  0  0  0  0
 29 35  1  0  0  0  0
 29 60  1  0  0  0  0
 30 36  2  0  0  0  0
 30 61  1  0  0  0  0
 32 62  1  0  0  0  0
 32 63  1  0  0  0  0
 32 64  1  0  0  0  0
 33 65  1  0  0  0  0
 33 66  1  0  0  0  0
 33 67  1  0  0  0  0
 34 68  1  0  0  0  0
 34 69  1  0  0  0  0
 34 70  1  0  0  0  0
 35 37  2  0  0  0  0
 35 71  1  0  0  0  0
 36 37  1  0  0  0  0
 36 72  1  0  0  0  0
 37 74  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
58560015

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
47
1 -0.43
10 0.14
11 0.3
12 0.14
13 0.42
14 0.42
15 0.57
16 -0.28
17 0.14
19 -0.29
2 -0.68
20 -0.29
21 -0.3
22 -0.14
23 -0.29
24 -0.29
25 0.14
26 0.48
27 0.66
28 0.06
29 -0.15
3 -0.57
30 -0.15
31 0.45
33 0.06
35 -0.15
36 -0.15
37 -0.15
4 -0.68
44 0.37
5 -0.57
50 0.15
51 0.15
52 0.15
53 0.15
54 0.4
55 0.15
56 0.15
6 -0.57
60 0.15
61 0.15
7 -0.73
71 0.15
72 0.15
73 0.4
74 0.15
8 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
1 4 donor
1 5 acceptor
1 6 acceptor
1 7 donor
5 7 8 9 11 15 rings
6 22 29 30 35 36 37 rings
6 8 9 10 12 14 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
37

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
5

> <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>
4

> <PUBCHEM_CONFORMER_ID>
037D8E0F00000001

> <PUBCHEM_MMFF94_ENERGY>
106.2717

> <PUBCHEM_FEATURE_SELFOVERLAP>
56.138

> <PUBCHEM_SHAPE_FINGERPRINT>
10162869 55 18342737452147603831
10190108 129 18195547912230286507
10258939 38 17748820787609323841
10906281 52 18264790838543076843
10930396 42 18057584633852278832
1100329 8 18195250146315742293
11719270 70 18411983559686501139
12107698 1 18187362078695549850
12236239 1 18130791187254212957
12422481 6 18199474259800368129
13140716 1 18049155872445425668
13533116 47 18407762543121410816
1361 2 18408325488326392242
13782708 43 17167579393366135467
14117953 113 18409455760441169095
14394314 77 18341612671929994009
14840074 17 18411138051859672928
14955137 171 18340771532654455391
15297060 5 18059299867828263434
15849732 13 18201719591545864157
15927050 60 17764310939196730932
16112460 7 18337101388959721103
20028762 73 18272657830812067671
20511986 3 17917997136317876161
21583282 1 17532108252829167270
22121540 332 13901073176222774195
22223350 30 18127688455540322115
23559900 14 14635167727993103270
27425 322 15194697105288728402
3178227 256 18268443493896814907
3380486 77 18266199372725389277
463206 1 18117276059050432898
469060 322 18337962164238966377
6004065 56 18411416259163116387

> <PUBCHEM_SHAPE_MULTIPOLES>
721.25
14.34
4.37
1.84
11.73
1.25
-0.16
1.79
5.79
-2.03
-0.47
-0.11
-0.53
-1.47

> <PUBCHEM_SHAPE_SELFOVERLAP>
1531.609

> <PUBCHEM_SHAPE_VOLUME>
397.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$