71632
  -OEChem-04192411473D

 32 32  0     1  0  0  0  0  0999 V2000
   -1.1470   -0.2166   -2.0608 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6779    1.7852    0.1492 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4218   -0.8531    0.6068 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2974    0.2108   -0.2327 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9448   -0.1089    0.2410 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9038    0.3876   -0.7874 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5256    0.0580   -0.4135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7629    0.5331    1.6178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2945   -0.3006    0.6913 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4481    1.0836   -0.3045 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8778   -1.2614   -0.1897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6998    0.0116    0.2197 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7654    0.7800    0.0395 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1948   -1.5650    0.1542 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1387   -0.5444    0.2690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8653   -1.1988    0.3412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0155    1.4700   -0.9287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4428   -0.1932   -1.1574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7139    0.5077    1.9315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0709    1.5852    1.6224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3061    0.0010    2.4052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1950   -1.3863    0.8085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2169    0.1566    1.6817 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1555    2.1148   -0.4830 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1605   -2.0705   -0.2856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5833   -1.0738   -1.9208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8568    1.0918    0.1280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9019   -0.4467   -0.7543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4356   -0.3764    0.9317 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4800   -2.5988    0.3294 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2413    2.6326   -0.0442 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9361   -0.0278    0.6408 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 26  1  0  0  0  0
  2 13  1  0  0  0  0
  2 31  1  0  0  0  0
  3 15  1  0  0  0  0
  3 32  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6 17  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 12  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 13  1  0  0  0  0
 10 24  1  0  0  0  0
 11 14  2  0  0  0  0
 11 25  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 15  2  0  0  0  0
 14 15  1  0  0  0  0
 14 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71632

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.68
10 -0.15
11 -0.15
13 0.08
14 -0.15
15 0.08
18 0.36
2 -0.53
24 0.15
25 0.15
26 0.4
3 -0.53
30 0.15
31 0.45
32 0.45
4 -0.9
5 0.27
6 0.42
7 -0.14
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 1 donor
1 2 donor
1 3 donor
1 4 cation
1 4 donor
6 7 10 11 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
10

> <PUBCHEM_CONFORMER_ID>
000117D000000002

> <PUBCHEM_MMFF94_ENERGY>
28.694

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.529

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 15051186566882075363
11471102 22 18261395512118386938
12236239 1 17846497028058944955
12251169 10 18413107251378565607
13538477 17 17560513001396883607
14252887 29 17748832907932725577
15219456 202 17967803938348947676
15342168 16 18191307297977792572
15375358 24 17240486935445808225
15375462 478 18130790023159943529
15775835 57 18060138786077298624
15848700 24 16443065019373678263
16945 1 18337658738465003870
17834072 33 18343017826668350279
17846911 113 16128657440354603467
18175812 5 17821733852958663590
200 152 18412822469767329187
20279233 1 17386013866102133907
20528008 55 18260269663577176067
20559304 39 17703513211963110128
20645477 70 18334575711375244698
22854114 59 18335140916249501161
23048698 100 18272093798484124257
23402539 116 15791726395674147207
23557571 272 16660640709272673087
23559900 14 15791742914155121886
26918003 58 18408887334905403763
276578 36 16343707603558155359
31174 14 18186795877219672380
3286 77 18187082823810508328
33824 294 18186802465362297402
42 15 18259989262605857931
474 4 17984695873274200744
69090 78 18186521029636241851
77492 1 17846489344399343494
81228 2 16371573562060168061
8272917 22 18271534091642649863

> <PUBCHEM_SHAPE_MULTIPOLES>
286.1
9
1.28
1.13
8.27
0.01
0.2
-0.15
-2.07
-1.51
-0.07
0.59
0.05
-0.13

> <PUBCHEM_SHAPE_SELFOVERLAP>
581.594

> <PUBCHEM_SHAPE_VOLUME>
167.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$