4509898
  -OEChem-04252404413D

 38 39  0     0  0  0  0  0  0999 V2000
   -1.3597    1.2337    1.1339 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8436   -2.6741    1.8943 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1596   -0.9492   -1.0583 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5255   -2.4504   -0.4819 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9470   -1.0249   -0.1258 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5422    1.5229   -0.4975 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1775   -1.3705    0.8317 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9480   -0.5674    0.1833 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3191   -0.6869    0.0837 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7545    2.0535    0.5731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8551    3.5190    0.7455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2092   -0.1572    0.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9868   -0.2540    0.6027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6637    1.1932   -0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2795    4.2944   -0.4439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9394   -1.2814   -0.5093 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1970   -1.4473    0.9311 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5152    0.2153   -0.3786 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0647    0.4299   -0.2700 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4959    1.0784   -0.6967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9387   -2.0208   -1.6020 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6819    0.3080   -0.6414 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2946   -0.9643   -0.2901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3481    3.8429    1.6628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9087    3.8001    0.8679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6073    1.5285   -0.4147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2140    4.0798   -0.5781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3931    5.3710   -0.2828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7967    4.0311   -1.3728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6874   -2.2410    0.9612 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5175    0.1460   -0.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7216   -1.6019    0.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4051    2.1270   -0.9409 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6925    0.6384   -0.8335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8680   -1.6002   -1.9950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3965   -2.5036   -2.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1828   -2.7445   -0.8189 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8277   -1.8893   -0.1249 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 13  1  0  0  0  0
  2 17  2  0  0  0  0
  3 16  1  0  0  0  0
  3 21  1  0  0  0  0
  4 16  2  0  0  0  0
  5 18  1  0  0  0  0
  5 23  1  0  0  0  0
  6 19  2  0  0  0  0
  7 13  1  0  0  0  0
  7 17  1  0  0  0  0
  7 30  1  0  0  0  0
  8  9  1  0  0  0  0
  8 17  1  0  0  0  0
  8 31  1  0  0  0  0
  9 19  1  0  0  0  0
  9 32  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  2  0  0  0  0
 11 15  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 16  1  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20 22  1  0  0  0  0
 20 33  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
 22 23  2  0  0  0  0
 22 34  1  0  0  0  0
 23 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4509898

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.08
10 -0.14
11 0.18
12 -0.09
13 0.1
14 -0.15
16 0.81
17 0.5
18 0.05
19 0.71
2 -0.38
20 -0.15
21 0.28
22 -0.15
23 -0.01
26 0.15
3 -0.43
30 0.37
31 0.37
32 0.37
33 0.15
34 0.15
38 0.15
4 -0.57
5 -0.28
6 -0.57
7 -0.49
8 -0.43
9 -0.43

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 15 hydrophobe
1 2 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 donor
1 8 donor
1 9 donor
5 1 10 12 13 14 rings
5 5 18 20 22 23 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
14

> <PUBCHEM_CONFORMER_ID>
0044D0CA00000001

> <PUBCHEM_MMFF94_ENERGY>
48.673

> <PUBCHEM_FEATURE_SELFOVERLAP>
52.296

> <PUBCHEM_SHAPE_FINGERPRINT>
10595046 47 18412265030399483878
10670039 82 18335699421386635392
10693767 8 17841979281590400703
10871710 139 18335703798016527009
11101153 10 18339647857673378988
12107183 9 17831296095754617722
12166972 35 17677053576320386805
12293681 160 18260536858283616931
12403260 363 18409168822656408572
12788726 201 18340759365619046843
13540713 5 18118954802990014195
13673619 4 16916783041733954883
14251764 75 17691415113530132657
14347332 77 18342734104864684982
14508225 48 18341323496567395509
14556957 393 18335987544957273693
15183329 4 18040434370273163218
15348495 7 11170203094252944334
16994733 274 15864612996294885477
1813 80 13326582890390129466
19489759 90 18341897385659516738
20300324 65 18343024393156270809
20775438 99 17264662086532215087
21033648 29 13840270346479153044
21033650 10 18124345777499973332
21236236 1 18410296882747230236
21637258 2 16200146647184911631
22122407 14 15068628184010017246
221357 26 18343300396571674976
22393880 68 18340481175791281080
22907989 373 18197478651065642829
22950370 63 10231748977701332418
23402539 116 18412546517802128038
23559900 14 18267018556032177560
23622692 88 9943530730252778851
25147074 1 18190451676056961435
255183 451 17840574127469125455
266924 1 18263353720726441539
531348 171 18270124487650139830
6328613 192 17968676999007885708
6371009 1 18187641432027201836
9981440 41 18187092715120445426

> <PUBCHEM_SHAPE_MULTIPOLES>
442.61
14.67
3.68
1.24
19.03
3.32
0.2
-2.41
-7.36
-5.49
0.45
-0.88
-0.69
-2.38

> <PUBCHEM_SHAPE_SELFOVERLAP>
908.743

> <PUBCHEM_SHAPE_VOLUME>
258.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$