76807
  -OEChem-12272223003D

 41 40  0     1  0  0  0  0  0999 V2000
   -0.2077   -0.5245   -1.8716 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0152   -2.6262    0.6668 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1495   -2.6738   -0.0781 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6847   -0.0314    0.2144 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8418    1.7370   -1.0770 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0913    0.2697    0.7117 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0159   -0.5365   -0.0322 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8170   -0.4023   -0.3494 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0824    1.8060    0.5426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6221    0.5579   -0.2352 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1475    0.1639    0.1920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3252   -0.0683   -0.7356 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2443    2.1512   -0.9427 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8245    2.4797    1.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9794    0.5589    1.6620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3050   -0.8260    0.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1379   -2.0354    0.1923 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0076    0.0493    1.7851 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0798   -0.1077    0.4162 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1897   -0.4216   -1.1103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5729   -1.3305    0.1850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9572   -0.6968   -1.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9469    2.2014    1.0908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4869    0.8827    0.8002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4249    1.0587   -0.3774 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4541    0.2312    1.1677 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3757    3.2319   -1.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3717    1.8581   -1.5352 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1276    1.6606   -1.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0174    3.5506    1.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5454    2.0771    2.0648 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9711    2.4153    0.4075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9461    0.8314    2.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3306    1.4320    1.7772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5656   -0.2642    2.2543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1138   -1.7407    0.6254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2412   -0.3878    0.4158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4490   -1.1061   -0.9946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0542    2.3774   -0.9796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6560    2.2524   -0.7465 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1273   -3.5948    0.7735 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 17  1  0  0  0  0
  2 41  1  0  0  0  0
  3 17  2  0  0  0  0
  4  7  1  0  0  0  0
  4 12  1  0  0  0  0
  4 26  1  0  0  0  0
  5 10  1  0  0  0  0
  5 39  1  0  0  0  0
  5 40  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 17  1  0  0  0  0
  7 20  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 23  1  0  0  0  0
 10 12  1  0  0  0  0
 10 24  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 25  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
76807

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.57
10 0.33
12 0.57
17 0.66
2 -0.65
26 0.37
3 -0.57
39 0.36
4 -0.73
40 0.36
41 0.5
5 -0.99
7 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 cation
1 5 donor
3 11 15 16 hydrophobe
3 2 3 17 anion
3 9 13 14 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
00012C0700000002

> <PUBCHEM_MMFF94_ENERGY>
27.1667

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.731

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18261680345490621313
10980938 120 18412821404272847192
11615757 297 18202846565115636801
12251169 10 18201717366805506687
12633257 1 18335414664527481362
13533116 47 18412827993480647259
14252887 29 17967538982264661857
14289901 80 18408603656494509953
15295992 7 18055344997448869712
15375358 24 17530959211822869635
15375462 6 18408318874134499117
18785283 64 18261391178876225848
201361 129 18343302591067666376
20339313 130 18058165025598725206
20539784 86 18410853244199356698
20559304 39 18271802402523466840
20645477 70 18334564725286504751
20671657 1 18201435904502662440
20681677 76 18263914463193110741
21041028 32 18199463256357555536
21524375 3 18269548515497847124
21864079 5 16559026095560644097
22854114 111 18343013432563625400
23557571 272 16660634125209010807
23559900 14 18114173082554677437
23566358 27 18410574011238351206
23598291 2 17988914570265963215
251288 83 17821727268815873561
2637199 183 17703522089534209116
31174 14 18411695469895373077
312423 11 18201445735772506145
3286 77 17969497122053122930
44154327 71 18042405909931826612
458136 41 18335710480800620426
474 4 18268428116906553760
49207404 50 18261957443853452881
6049 1 18115581539548560317
633830 44 18057607757512932212
6442390 28 18122066669877979410
7364860 26 18413103944670388206
81228 2 17182762807147949714
8272917 22 18411985753928973097
9882013 296 18271809051348995253

> <PUBCHEM_SHAPE_MULTIPOLES>
322.28
8.53
2.65
1.24
9.9
0.9
-0.09
-0.81
1.63
-3.61
0.35
0.31
-0.37
-0.23

> <PUBCHEM_SHAPE_SELFOVERLAP>
612.507

> <PUBCHEM_SHAPE_VOLUME>
199

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$