146153020
  -OEChem-06142410173D

 42 43  0     1  0  0  0  0  0999 V2000
   -2.9691   -2.0243    0.6145 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1837    1.8224    0.8458 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3932    2.4606   -0.2356 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2507    2.0790   -1.3251 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6452   -2.6491    0.5381 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0943   -2.6213   -0.1109 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1834    1.2283   -0.8899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5443   -0.0656    0.8964 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0736   -2.0963   -1.1715 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6264   -1.3083   -1.9588 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8187   -0.3090    0.1214 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0844    0.2459   -0.4762 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9106   -0.1058   -1.3628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8820    0.4625    0.9721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4831    1.6703   -0.2955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4259   -1.9729    2.3411 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3880    0.3664   -0.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7058   -0.3811    0.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0526   -0.6969   -0.7679 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7653    0.0583   -0.9158 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9837   -0.2673    0.3161 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8042    0.9598   -0.0853 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6887    1.3936    1.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4134    1.7508    1.8924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9668   -0.3765   -0.5559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0104   -0.9652   -2.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3554    0.7084   -1.8135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8093    1.5119    0.6860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1879    0.4514    2.0220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6573   -2.9931    2.6553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3087   -1.3407    2.4507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5898   -1.5911    2.9279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2862   -0.7993    1.5501 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0738   -0.2342    1.1147 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4999   -1.4520   -0.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3677   -0.0758   -1.9307 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9465    1.1347   -0.8126 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6666   -1.0878    0.5756 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4192   -0.0543    1.2323 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1406    1.7872   -0.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4036    0.7323   -0.9749 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0561    2.0675    2.6803 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1  6  2  0  0  0  0
  1 11  1  0  0  0  0
  1 16  1  0  0  0  0
  2 15  1  0  0  0  0
  3 15  1  0  0  0  0
  4 15  1  0  0  0  0
  7 17  2  0  0  0  0
  8 14  1  0  0  0  0
  8 17  1  0  0  0  0
  8 33  1  0  0  0  0
  9 10  2  0  0  0  0
  9 19  1  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 18  1  0  0  0  0
 18 20  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
 21 22  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
 22 23  1  0  0  0  0
 22 40  1  0  0  0  0
 22 41  1  0  0  0  0
 23 24  3  0  0  0  0
 24 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146153020

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 1.17
10 -0.21
11 -0.07
12 -0.19
13 -0.2
14 0.4
15 1.12
16 0.11
17 0.57
18 0.06
19 0.23
2 -0.34
20 0.09
21 0.09
22 0.2
23 -0.2
24 -0.18
25 0.1
26 0.1
27 0.1
3 -0.34
33 0.37
4 -0.34
42 0.18
5 -0.65
6 -0.65
7 -0.57
8 -0.73
9 -0.21

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 24 hydrophobe
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 donor

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
-1

> <PUBCHEM_CONFORMER_ID>
08B61E3C00000001

> <PUBCHEM_MMFF94_ENERGY>
33.7765

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.389

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 13973961000271458582
10835480 77 18273209794660885152
10912923 1 16298679377360310478
11112241 14 18202846539003032534
11315181 36 17895751915025968624
11315621 246 10663810893008375168
11405975 8 18040723592574213036
11823591 26 17968652697845593189
12166972 35 14692270855923408617
12373685 5 18268124544776883254
12616971 3 15936131863483205182
12788726 201 18053384297111391601
13073987 5 18333728031271515306
13583140 156 17846214501031687068
14659021 117 18197203965889557527
14713325 29 18261126153708999595
14790565 3 17905330628731540433
15021287 119 13695863758005045842
15131766 46 13769935678303380543
16079462 125 18342450440024488944
17349148 13 14333402333358804629
17844677 252 18411710897718522196
19433438 28 8502370023251608502
200 152 13398336937899320077
20511986 3 18187350009494640634
20681677 155 18260831462621702297
21033648 29 18413110571757323354
21150785 3 16630515254682094260
21424621 283 18198348351646755465
23081809 10 14045749214472076068
23559900 14 18343304739052441588
300161 21 18413103944707265972
32027 91 18127701431185766502
34797466 226 17275108314774464588
4015057 19 17846208938970177633
4073 2 18408608071974097762
5104073 3 18335422344440754970
5283173 99 18410293584243962892
5364581 5 18192427687520936480
53917941 68 18260258625774794015
90127 26 17988371377578730884

> <PUBCHEM_SHAPE_MULTIPOLES>
443.39
16.81
2.57
1.61
24.6
0.43
-0.35
-7.02
-3.57
-2.99
-0.19
0.73
0.35
3.48

> <PUBCHEM_SHAPE_SELFOVERLAP>
886.796

> <PUBCHEM_SHAPE_VOLUME>
263

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
