180496
  -OEChem-05042419203D

 45 46  0     1  0  0  0  0  0999 V2000
   -2.0589    0.9488   -1.3676 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7133   -0.0565    0.6729 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2834   -2.2099    0.3085 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1818   -3.0089   -0.7170 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1230    2.0309    0.1254 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1687    0.2236    0.5458 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4284    1.8560    0.7485 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0126    3.2619    0.8248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3731    3.9768   -0.3629 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0239    3.3777   -0.4207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2324    0.9671   -0.1519 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8746    1.0717    0.2047 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2181    1.4850   -0.3410 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1978    0.3581   -0.2384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0847   -0.6938   -0.0927 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9813    0.2172    0.9070 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3270   -0.5517   -1.2879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5378   -2.0971   -0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8942   -0.8331    1.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2398   -1.6021   -1.1919 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0234   -1.7427   -0.0465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6961   -3.5134    0.2366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3128   -3.4655    0.8498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3082    1.3990    1.7368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1056    3.2891    0.7839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6910    3.7472    1.7543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3587    5.0642   -0.2472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9233    3.7418   -1.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7191    3.9293    0.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4241    3.3453   -1.4376 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5859    2.3555    0.2146 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1130    1.7871   -1.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2225    0.3115    1.5563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3159   -0.3278   -1.0975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9917   -0.7222    0.5177 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8886    0.9180    1.7324 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7207   -0.4544   -2.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5037   -0.9432    1.8950 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3399   -2.3110   -2.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7338   -2.5608    0.0283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6271   -3.8274   -0.8109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3204   -4.2241    0.7896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3584   -3.1015    1.8815 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3292   -2.7742    0.2948 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1518   -4.4555    0.8430 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 12  2  0  0  0  0
  3 18  1  0  0  0  0
  3 22  1  0  0  0  0
  4 18  2  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  0  0  0  0
  6 11  1  0  0  0  0
  6 15  1  0  0  0  0
  6 33  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 19  1  0  0  0  0
 16 36  1  0  0  0  0
 17 20  2  0  0  0  0
 17 37  1  0  0  0  0
 19 21  2  0  0  0  0
 19 38  1  0  0  0  0
 20 21  1  0  0  0  0
 20 39  1  0  0  0  0
 21 40  1  0  0  0  0
 22 23  1  0  0  0  0
 22 41  1  0  0  0  0
 22 42  1  0  0  0  0
 23 43  1  0  0  0  0
 23 44  1  0  0  0  0
 23 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
180496

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.57
10 0.3
11 0.57
12 0.57
13 0.2
14 -0.14
15 0.36
16 -0.15
17 -0.15
18 0.66
19 -0.15
2 -0.57
20 -0.15
21 -0.15
22 0.28
3 -0.43
33 0.37
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.57
40 0.15
5 -0.66
6 -0.73
7 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 4 acceptor
1 6 donor
5 5 7 8 9 10 rings
6 14 16 17 19 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
0002C11000000001

> <PUBCHEM_MMFF94_ENERGY>
46.2813

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
116883 192 18411987987692015462
12107183 9 18198360618579352387
12523318 42 18267001896339158224
12553582 1 18194421080162299962
12769317 202 9477401000076163158
12788726 201 18336273422306746434
12969540 37 17761207022287396597
13533116 47 17693379254499787263
138480 1 15888841494341132913
14251740 79 18338240366704084146
14251751 93 18338515218719748990
14251757 5 18262815054676464654
14363568 33 17255430608438090690
14863182 85 16172291920117414503
14866123 147 18269561555219057033
15352361 1 18340204197339257151
15422964 175 18197490946913841853
15927050 60 17837489653502180053
19141452 34 18270971150274128881
20403669 9 18413109493357022359
20600515 1 18272102586641969621
20775438 99 16902959079480563543
21452121 199 18266454497961648776
23559900 14 17764020664185023369
3027735 51 18268990882545347475
316301 35 18197778800660941622
338550 245 18046074765717510446
463206 1 18261673782791681931
5104073 3 18058159532741664864
602551 16 18339080368397623698
6433294 58 17832427874843882047
9709674 26 18200876158911400734

> <PUBCHEM_SHAPE_MULTIPOLES>
439.89
9.11
5.04
1.05
8.33
0.1
0.1
6.02
0.46
-5.53
-0.18
0.56
0.07
-0.18

> <PUBCHEM_SHAPE_SELFOVERLAP>
911.001

> <PUBCHEM_SHAPE_VOLUME>
250.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$