59740791
  -OEChem-04252403033D

 47 50  0     0  0  0  0  0  0999 V2000
   -3.0199   -1.7349   -0.5113 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1201   -0.1976   -3.4172 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9712   -0.8233    0.3323 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2476    0.8503   -1.7092 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8246    1.1812   -1.3734 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2693    0.3521    0.7436 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9495    0.5214   -0.1164 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1499    1.1855    0.4341 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2772    1.3319   -0.3894 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9653    0.0764   -1.3836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2754   -2.1177    0.3919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3254   -0.7914   -0.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2198    1.6797    1.7448 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1530    0.2259   -2.2639 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4406    1.9521    0.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9771    0.5308   -0.1981 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3815    2.3000    2.2142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6046   -3.1283   -0.5114 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7132   -2.3347    1.3515 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4898    2.4359    1.3822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6816    1.0364    0.8826 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0551   -4.3563   -0.4549 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3728   -3.5624    1.4080 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0437   -4.5732    0.5048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2674    2.2903    0.7484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8219    0.2824    2.1601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1328    2.9903   -0.4455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4080    2.3972   -1.4667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8623    1.2666    0.6692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0526    0.2333    1.8080 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1081   -0.3823   -1.8650 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3820    1.6143    2.4318 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0792    0.9710   -2.2804 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3099    2.0623   -0.5651 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4180    2.6803    3.2312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3142   -2.9904   -1.3193 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9886   -1.5863    2.0870 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3902    2.9190    1.7500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1895   -5.1383   -1.1679 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1403   -3.7331    2.1573 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5593   -5.5281    0.5471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8306    2.7353    1.5640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2818   -0.6953    1.9827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8445    0.1414    2.6326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4583    0.8136    2.8763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5805    3.9692   -0.5727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2731    2.9019   -2.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 14  2  0  0  0  0
  3  6  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  9  1  0  0  0  0
  4 14  1  0  0  0  0
  4 33  1  0  0  0  0
  5 16  1  0  0  0  0
  5 28  2  0  0  0  0
  6  7  1  0  0  0  0
  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  8  9  1  0  0  0  0
  8 13  2  0  0  0  0
  9 15  2  0  0  0  0
 10 14  1  0  0  0  0
 10 31  1  0  0  0  0
 11 18  2  0  0  0  0
 11 19  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 32  1  0  0  0  0
 15 20  1  0  0  0  0
 15 34  1  0  0  0  0
 16 21  2  0  0  0  0
 17 20  2  0  0  0  0
 17 35  1  0  0  0  0
 18 22  1  0  0  0  0
 18 36  1  0  0  0  0
 19 23  2  0  0  0  0
 19 37  1  0  0  0  0
 20 38  1  0  0  0  0
 21 25  1  0  0  0  0
 21 26  1  0  0  0  0
 22 24  2  0  0  0  0
 22 39  1  0  0  0  0
 23 24  1  0  0  0  0
 23 40  1  0  0  0  0
 24 41  1  0  0  0  0
 25 27  2  0  0  0  0
 25 42  1  0  0  0  0
 26 43  1  0  0  0  0
 26 44  1  0  0  0  0
 26 45  1  0  0  0  0
 27 28  1  0  0  0  0
 27 46  1  0  0  0  0
 28 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
59740791

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
42
1 -0.57
10 -0.14
11 0.12
12 0.54
13 -0.15
14 0.62
15 -0.15
16 0.4
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 -0.15
21 -0.14
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 0.14
27 -0.15
28 0.16
3 -0.48
31 0.15
32 0.15
33 0.37
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.55
40 0.15
41 0.15
42 0.15
46 0.15
47 0.15
5 -0.62
6 0.44
7 -0.17
8 0.03
9 0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 4 donor
1 5 acceptor
6 11 18 19 22 23 24 rings
6 4 7 8 9 10 14 rings
6 5 16 21 25 27 28 rings
6 8 9 13 15 17 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
2

> <PUBCHEM_CONFORMER_ID>
038F927700000001

> <PUBCHEM_MMFF94_ENERGY>
107.3817

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.624

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18050042997644729501
10190108 129 18121532234861965523
11049842 53 18188225264195688214
11582403 64 17055789894159601392
11725454 13 17916576678394233540
12160290 23 17901393607909518939
12422481 6 17606654973883431008
12788726 201 17612038478580650838
13009979 54 17101702364820948378
13134695 92 17691958272489407591
13140716 1 18409725123631229963
13294875 104 18269554949037109574
133893 2 17824240653903463095
13583140 156 17627222696344094336
13681431 1 17832708967663630955
14856354 85 16370728175474274984
14955137 171 18052548668185117755
15463212 79 18118108397874081008
17980427 23 17409074808477550465
17980427 26 18198887155024506748
20600515 1 17473246052433882079
21033648 29 18411978091887600960
21304303 282 17981009163282716551
22956985 138 17822296734230494051
23559900 14 17461170846787008105
249057 25 17340955700379463425
283562 15 18196923582224416915
376196 1 17775275106098567696
469060 322 18189342449729795155
5252454 2 18338532832823761101
5265222 85 18189358865184673038
550186 7 17766273555084315224
81228 2 17762631980714773347
9862522 239 17823395197827440701
9981440 41 18337092532689060905

> <PUBCHEM_SHAPE_MULTIPOLES>
549.55
7.94
5.1
2.21
2.65
6.88
-0.93
-10
1.27
-1.23
1.21
-1.34
-0.68
0.97

> <PUBCHEM_SHAPE_SELFOVERLAP>
1214.022

> <PUBCHEM_SHAPE_VOLUME>
291.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$