150069746
  -OEChem-08082410243D

 47 49  0     0  0  0  0  0  0999 V2000
    6.7510    1.8193    0.1989 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.2404    2.2466    0.5336 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0013    2.4870    0.3831 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3100   -1.4452   -0.1375 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9961    0.6078   -0.6545 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1626   -0.6559   -1.3265 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6313    1.0349   -0.3448 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6740   -1.8025   -0.5073 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5884    0.7233   -1.2169 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3731    1.7537    0.8225 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0948    1.4019   -0.1956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9709    1.8490    0.2453 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7224   -1.7363    0.8851 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1681   -2.9412   -1.1342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7127    1.1303   -0.9219 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0721    2.1607    1.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4589    0.7769   -0.4324 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2649   -2.8088    1.6507 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7105   -4.0137   -0.3687 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7589   -3.9475    1.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2580    1.3226    0.3652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0987    0.0168    0.8289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4428    1.6982   -0.2681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3087   -0.5380    0.0259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1240   -0.9135    0.6592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4680    0.7679   -0.4378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4942   -0.9942   -0.7935 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6566   -0.6104   -2.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2040   -0.8650   -1.5782 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7453    0.1906   -2.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1334    1.9617    1.5675 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1349   -0.8806    1.4110 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1262   -3.0052   -2.2182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5013    0.8978   -1.6328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1263    2.7069    2.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5361   -0.1844    0.0810 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6434    0.6684   -1.5037 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3083   -2.7602    2.7348 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3170   -4.9005   -0.8568 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4039   -4.7831    1.6198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1952   -0.2968    1.3452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5709    2.7144   -0.6310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9962   -1.9280    1.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3612    1.1265   -0.9378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1827   -1.8445   -0.8381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9959   -0.2064   -0.2213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2917   -0.6922   -1.8266 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 12  1  0  0  0  0
  2 21  1  0  0  0  0
  3 11  2  0  0  0  0
  4 24  1  0  0  0  0
  4 27  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 30  1  0  0  0  0
 10 16  2  0  0  0  0
 10 31  1  0  0  0  0
 11 17  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 18  1  0  0  0  0
 13 32  1  0  0  0  0
 14 19  2  0  0  0  0
 14 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 20  2  0  0  0  0
 18 38  1  0  0  0  0
 19 20  1  0  0  0  0
 19 39  1  0  0  0  0
 20 40  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 25  1  0  0  0  0
 22 41  1  0  0  0  0
 23 26  2  0  0  0  0
 23 42  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 43  1  0  0  0  0
 26 44  1  0  0  0  0
 27 45  1  0  0  0  0
 27 46  1  0  0  0  0
 27 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
150069746

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
40
1 -0.29
10 -0.15
11 0.57
12 0.08
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.35
18 -0.15
19 -0.15
2 -0.17
20 -0.15
21 0.08
22 -0.15
23 -0.15
24 0.08
25 -0.15
26 -0.15
27 0.28
3 -0.57
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
38 0.15
39 0.15
4 -0.36
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
5 -0.48
6 0.44
7 0.12
8 -0.14
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 3 acceptor
1 4 acceptor
6 21 22 23 24 25 26 rings
6 7 9 10 12 15 16 rings
6 8 13 14 18 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
-1

> <PUBCHEM_CONFORMER_ID>
08F1E1F200000005

> <PUBCHEM_MMFF94_ENERGY>
112.2913

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.448

> <PUBCHEM_SHAPE_FINGERPRINT>
10074138 170 17763437901864243880
10090160 65 18410857689649342012
10319688 67 18199731700973326536
11136131 41 18334006165049006674
11315621 136 18267591216938537606
11421498 54 16558482898224867026
11578080 2 17751356166997148596
11719270 70 18410288121309007784
11796584 16 18197782107421308109
11828422 8 13625252081681731438
12107183 9 17620763782331974273
12373685 5 18263904580705497181
12596602 18 17417821633913971345
12838862 33 18340189895145510741
12977781 61 16881567719831115750
13150687 139 18116736178031458684
13583140 156 18342172233122687349
13692114 37 18271517723923503670
14787075 74 18200600301488617184
14849402 71 11383818403245517122
14910302 57 17749947753079181901
14931854 50 18262246529760606279
15003188 105 18335703788867793410
15183329 4 18342737391680477485
15250474 111 18267585711085434321
15475509 8 9006789708794313296
15537594 2 17988641926185001375
15664445 248 17822018613606916564
16993438 75 17898861415556799683
17134984 74 18337946909354206023
17492 89 18198063569165002663
17857418 61 18411135827847393911
19315092 285 18340762633260770059
19319366 153 18341046423404188286
20028762 73 18270964540757609054
20511986 3 18337100194889474573
20567600 347 18334298665216328002
20775530 9 17973177131620961651
21033650 10 15792577322968624477
21049683 118 18125133165407080240
21054139 6 18410292553309153436
21133410 62 18263062462421483767
21304304 249 18114175325139886794
21344244 181 17774458139474400422
21421861 104 18339928086881876024
21703447 108 18059564824398015057
22224240 67 18339076094747330752
22956985 138 17971179332558845994
23559900 14 17911520891663778148
23569917 315 18412833469733254942
239999 70 18201446861175432932
25222932 49 18130220562405211479
25269216 80 15937279792910669611
3004659 81 18261394386810568503
404807 78 17897454015161723435
4073 2 18409455791038943201
4258327 124 17825963782742125580
4340502 62 18411981382027130572
437795 51 17703505618767347616
444735 86 18411129239135758711
463206 1 18339926047427155139
5486654 2 18339650052754646940
57359948 33 17530959147430022727
59755656 215 18261391178396145523
6433294 58 18410013200125752451
6823239 73 17771920341281802734
6913067 236 17894630353268600268
7399639 24 18261380153390034412
7970288 3 17619916054150368598

> <PUBCHEM_SHAPE_MULTIPOLES>
534.93
14.63
4.15
1.2
17.4
4.43
0.06
-1.92
-1.97
-4.37
0.84
-0.48
0.45
-0.31

> <PUBCHEM_SHAPE_SELFOVERLAP>
1142.077

> <PUBCHEM_SHAPE_VOLUME>
296.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
