146152943
  -OEChem-06142410163D

 54 57  0     1  0  0  0  0  0999 V2000
   -3.7137   -0.5762   -0.0748 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6627    2.2870    0.2492 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7395    0.3394   -1.7104 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1371    0.0501    0.4200 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5647    3.7114   -0.5143 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9186    3.6859    0.5480 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9015   -2.8138    1.1568 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1707    2.3854   -0.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0353    1.7068   -0.7644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3300   -0.6684    0.0277 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5656    0.1319    0.4127 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2172    1.5179    0.5577 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9657    1.1936    0.1972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3653   -2.0689    0.6626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5302    1.5303   -0.1898 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8045    0.4965   -0.4943 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2248    1.0129   -0.4767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1557   -2.9058    0.3194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8512    0.1854   -0.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8268    1.5716    0.1484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1839   -3.7094   -0.8089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0696   -0.4816   -0.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0219    2.2866    0.2305 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2697    0.1914    0.1487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2640    0.2359   -0.0802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2403    1.6171    0.1146 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9457   -4.4673   -1.0965 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9815   -3.5650    0.8450 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0535   -4.3995   -0.2587 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1250   -0.4810    0.6561 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4142    0.8754   -1.3706 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5694    2.4005   -1.4770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3232   -0.8023   -1.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6479    0.1996    1.5074 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7501    0.6665    1.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7520    2.0726    1.3410 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4066    0.4844    0.9078 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5599    2.0286    0.7817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2707   -2.6122    0.3646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4145   -1.9781    1.7563 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0081    0.2275    1.4099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6468    2.0913    0.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5365    1.5031   -1.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7138    0.4245   -1.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6899    1.8624   -0.9909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0523   -3.7535   -1.4574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0972   -1.5584   -0.2920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0124    3.3637    0.3734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2140   -0.2822   -0.1742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1719    2.1727    0.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9633   -5.1091   -1.9722 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8188   -3.4755    1.5293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9451   -4.9809   -0.4636 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8836   -1.0775    1.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 19  1  0  0  0  0
  2 15  1  0  0  0  0
  2 20  1  0  0  0  0
  3 16  2  0  0  0  0
  4 10  1  0  0  0  0
  4 16  1  0  0  0  0
  4 41  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  6  8  1  0  0  0  0
  7 18  1  0  0  0  0
  7 28  2  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 33  1  0  0  0  0
 11 15  1  0  0  0  0
 11 34  1  0  0  0  0
 12 17  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 16  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 18  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 17 24  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 21  2  0  0  0  0
 19 20  1  0  0  0  0
 19 22  2  0  0  0  0
 20 23  2  0  0  0  0
 21 27  1  0  0  0  0
 21 46  1  0  0  0  0
 22 25  1  0  0  0  0
 22 47  1  0  0  0  0
 23 26  1  0  0  0  0
 23 48  1  0  0  0  0
 24 30  3  0  0  0  0
 25 26  2  0  0  0  0
 25 49  1  0  0  0  0
 26 50  1  0  0  0  0
 27 29  2  0  0  0  0
 27 51  1  0  0  0  0
 28 29  1  0  0  0  0
 28 52  1  0  0  0  0
 29 53  1  0  0  0  0
 30 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152943

> <PUBCHEM_CONFORMER_RMSD>
1.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
40
1 -0.36
10 0.3
11 0.28
12 0.09
13 0.06
14 0.14
15 0.28
16 0.57
17 0.2
18 0.17
19 0.08
2 -0.36
20 0.08
21 -0.15
22 -0.15
23 -0.15
24 -0.2
25 -0.15
26 -0.15
27 -0.15
28 0.16
29 -0.15
3 -0.57
30 -0.18
4 -0.73
41 0.37
46 0.15
47 0.15
48 0.15
49 0.15
5 -0.21
50 0.15
51 0.15
52 0.15
53 0.15
54 0.18
6 -0.21
7 -0.62
8 0.23
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 30 hydrophobe
1 4 donor
1 7 acceptor
6 1 2 11 15 19 20 rings
6 19 20 22 23 25 26 rings
6 7 18 21 27 28 29 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
08B61DEF00000001

> <PUBCHEM_MMFF94_ENERGY>
68.9622

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.714

> <PUBCHEM_SHAPE_FINGERPRINT>
10190206 1 18126273384397231919
11135926 11 18411130338947690421
11297010 23 18339912719848075109
12107183 9 18335978744927771536
12788726 201 17324659154614889518
1361 2 18339080385472653994
13692114 37 18341043125012157902
14117953 113 18340773659639479710
14150023 79 18261112950082986203
14725015 67 18272647948266951616
14790565 3 18338797935026189889
15183329 4 18341339946207950928
15439362 3 18337673006035293595
15664445 248 17912375220789352638
15927050 60 18341330084509527815
20554085 129 18130212831173889352
21033648 29 18197774603644548024
21049683 118 18124292038426093704
21344244 246 18342178813255171078
21403212 168 18410289194992789902
21792965 39 18270699592746299527
23559900 14 18122337979321020379
23569917 315 18261961846396177363
249057 3 18409449224376741276
249999 5 18409449146413053051
255183 313 17766583591472615395
3411729 13 18334575702927728707
38695281 34 18412826889009706014
4017518 198 18272377477887477374
4073 2 17972318680187562080
5265222 85 18193007134817560580
5385378 56 18337959982585418841
59755656 520 18410568530743432877
6371380 46 18411419544908030240
6669772 16 18272377463952626894
6679774 75 18261094276393592994
67856867 119 18337391527111463439
99344 41 18412261718420607320
9981440 41 18335990877935797115

> <PUBCHEM_SHAPE_MULTIPOLES>
579.85
18.86
5.44
0.92
0.26
5.63
0.12
-15.49
-1.73
5.45
0.48
0.49
0.36
-0.46

> <PUBCHEM_SHAPE_SELFOVERLAP>
1228.223

> <PUBCHEM_SHAPE_VOLUME>
320.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
