72678369
  -OEChem-04192419133D

 65 69  0     1  0  0  0  0  0999 V2000
    2.9545    2.9890    1.5698 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8226   -0.5863   -1.7914 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2697    3.1645    0.0899 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7505   -5.0792    0.7095 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6025    2.0429   -0.0270 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5550    1.0394   -0.5364 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2684   -2.4359   -0.1623 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1070    1.0282   -0.6023 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3528    1.7919    0.6641 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1693    1.5327   -1.3126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2055   -0.5121   -0.3876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856    1.5730   -1.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4470   -1.1009   -0.3942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7697   -0.4364   -0.5823 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0844    3.3110   -0.0716 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7726   -1.4981   -0.1113 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7723    2.5926    0.4199 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8560    2.6777   -0.6214 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4095    3.1121   -0.7542 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1458    2.4665    0.5774 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0732   -2.7062    0.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4367   -0.8498   -1.8934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4186    1.9398    0.0976 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1722   -1.5171    0.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3234   -3.4224   -0.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7088   -3.9239    0.2875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5911    1.3477    0.8395 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8187   -2.7284    0.3340 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0966   -3.9131    0.4428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4293    2.4462    1.4696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6654    1.9131    2.1804 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9553   -6.2586    0.8088 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4757    1.2005    1.5762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1890    2.7139    0.8960 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8278    0.7749   -1.7433 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0244    2.3336   -2.0454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3911    2.6682   -1.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4558    1.2489   -2.3104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4139   -0.7179    0.2540 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8998    4.3021    0.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0642    1.6686   -0.9960 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4876    3.2796   -1.4600 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0947    3.9505   -0.7804 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4527    2.4699   -1.6252 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0142    1.3917    0.5985 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6510    2.8733    1.4448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3248   -1.9179   -2.1000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0395   -0.3038   -2.7550 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7617   -0.6088   -0.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1089   -4.0796    0.7942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2871   -2.9441    0.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3492   -3.9949   -0.9833 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1006   -4.8158    0.3644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2198    0.6865    1.6295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2165    0.7756    0.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8984   -2.7348    0.4628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2295   -0.8525   -2.6334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7556    3.1599    0.7026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8264    3.0125    2.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3866    1.2243    2.9842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3187    1.3805    1.4820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2360    2.7371    2.6200 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6362   -7.0895    1.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4571   -6.4909   -0.1387 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2522   -6.2021    1.6468 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  2  0  0  0  0
  2 22  1  0  0  0  0
  2 57  1  0  0  0  0
  3 23  2  0  0  0  0
  4 29  1  0  0  0  0
  4 32  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 17  1  0  0  0  0
  6 12  1  0  0  0  0
  6 14  1  0  0  0  0
  6 23  1  0  0  0  0
  7 13  1  0  0  0  0
  7 21  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 13  2  0  0  0  0
 11 16  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 14  1  0  0  0  0
 14 22  1  0  0  0  0
 14 39  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 40  1  0  0  0  0
 16 21  2  0  0  0  0
 16 24  1  0  0  0  0
 17 18  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 20  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 21 26  1  0  0  0  0
 22 47  1  0  0  0  0
 22 48  1  0  0  0  0
 23 27  1  0  0  0  0
 24 28  2  0  0  0  0
 24 49  1  0  0  0  0
 25 50  1  0  0  0  0
 25 51  1  0  0  0  0
 25 52  1  0  0  0  0
 26 29  2  0  0  0  0
 26 53  1  0  0  0  0
 27 30  1  0  0  0  0
 27 54  1  0  0  0  0
 27 55  1  0  0  0  0
 28 29  1  0  0  0  0
 28 56  1  0  0  0  0
 30 31  1  0  0  0  0
 30 58  1  0  0  0  0
 30 59  1  0  0  0  0
 31 60  1  0  0  0  0
 31 61  1  0  0  0  0
 31 62  1  0  0  0  0
 32 63  1  0  0  0  0
 32 64  1  0  0  0  0
 32 65  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
72678369

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
50
28
47
42
41
34
52
48
19
62
17
12
22
36
23
56
18
60
29
37
27
46
25
53
58
31
20
9
21
64
61
43
11
38
54
59
10
15
2
45
51
57
40
35
16
39
49
14
7
13
33
5
55
26
30
1
63
44
32
8
4
6
24

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
38
1 -0.57
10 0.22
11 -0.16
12 0.3
13 -0.33
14 0.48
15 -0.19
17 0.57
18 0.16
19 -0.2
2 -0.68
20 -0.2
21 -0.15
22 0.28
23 0.57
24 -0.15
25 0.26
26 -0.15
27 0.06
28 -0.15
29 0.08
3 -0.57
32 0.28
4 -0.36
40 0.1
43 0.1
44 0.1
45 0.1
46 0.1
49 0.15
5 -0.51
53 0.15
56 0.15
57 0.4
6 -0.66
7 0.05
8 0.16
9 0.22

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 31 hydrophobe
1 4 acceptor
1 7 cation
4 5 8 9 10 rings
5 7 11 13 16 21 rings
6 16 21 24 26 28 29 rings
6 6 8 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0454FBE100000003

> <PUBCHEM_MMFF94_ENERGY>
84.1255

> <PUBCHEM_FEATURE_SELFOVERLAP>
56.006

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18340495538199439769
1100329 8 18269275672893763362
11049842 53 18044401489640511732
11135609 187 18263910172584209253
12788726 201 17471029432275403516
13140716 1 18409169930404614490
13540713 5 18201709614795693773
138480 1 18049433748070516390
14114211 68 17899733135536217550
14363568 33 18120378657335741622
14400156 96 18263658294813437673
14444916 359 18336839641031077460
14790565 3 18409728487155183112
14866123 147 18049723215902276210
14955137 171 17906460922442531411
15042514 8 17253992473146768146
15230672 131 18335422401172043724
15324884 4 17387125374148685133
15439362 3 18263351517281761109
15927050 60 18341337755183331719
16090146 7 18118400885136544933
19319366 153 18341622515984616585
20642791 35 18199481990857259908
21133665 82 18341615975925246812
21796203 349 17763213261609590203
249999 5 18338243647937636113
25147074 1 18131060512280334853
283562 15 18053375784992294679
3383291 50 17977656834261066450
3411729 13 18341060626935343385
469060 322 17332817045540493506
5385378 56 18339372880713045161
563151 74 18267328502858862065
57527295 17 17560799987228585532
79837 15 18120936367687570482
9896288 288 18196383725967339475
9981440 41 18263076772365289682

> <PUBCHEM_SHAPE_MULTIPOLES>
620.12
11.56
7.53
1.36
0.28
11.91
-0.01
-16.66
3.28
-8.07
2.62
1.78
-0.61
-2.68

> <PUBCHEM_SHAPE_SELFOVERLAP>
1330.934

> <PUBCHEM_SHAPE_VOLUME>
345.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$