38988461
  -OEChem-04162400533D

 41 41  0     1  0  0  0  0  0999 V2000
   -5.1395   -0.0376   -0.2194 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8163    0.1391    0.7265 P   0  0  1  0  0  0  0  0  0  0  0  0
    0.6337    1.2156    0.4558 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1387    1.0812    0.5902 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7379   -0.4573    2.1093 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8351   -0.9214   -0.5504 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9137   -1.8946   -0.6330 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2243   -2.2175   -2.0919 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5223   -3.1528    0.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6939    0.9171    0.3079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5905   -0.4924    0.8108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.1886    0.9616 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3278    1.8870   -0.5612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5032    1.7191   -0.4968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3998    0.3096    0.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8562    1.4154   -0.6478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1263   -1.6879    1.5319 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6276    2.6502   -0.4208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2304   -0.2839   -2.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8236   -1.4765   -0.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9520   -1.3611   -0.8076 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3566   -2.6517   -2.6013 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5197   -1.3145   -2.6375 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0493   -2.9344   -2.1626 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6169   -3.6130   -0.2766 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3404   -2.9374    1.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3247   -3.8972    0.0865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6251   -0.8190    1.5960 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3610    1.2522   -1.4515 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4946    2.5892   -0.6587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0848    2.5825   -1.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4662    2.0621   -1.2734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9095   -1.3942    2.2386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5264   -2.4199    0.8225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3490   -2.1986    2.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6106    3.2793    0.4753 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4698    1.9593   -0.3087 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8049    3.2842   -1.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2386   -0.6136   -2.2787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5186   -1.0515   -2.3298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0215    0.6475   -2.5464 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 19  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3 10  1  0  0  0  0
  4 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  2  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  2  0  0  0  0
 11 17  1  0  0  0  0
 12 28  1  0  0  0  0
 13 18  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 16  2  0  0  0  0
 14 31  1  0  0  0  0
 15 16  1  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
38988461

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.33
10 0.08
11 -0.14
12 -0.15
13 0.28
14 -0.15
15 0.1
16 -0.15
17 0.14
19 0.23
2 1.51
21 0.36
28 0.15
3 -0.35
31 0.15
32 0.15
4 -0.55
5 -0.7
6 -0.9
7 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 19 hydrophobe
1 5 acceptor
3 7 8 9 hydrophobe
6 10 11 12 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
0252EAAD00000001

> <PUBCHEM_MMFF94_ENERGY>
26.3584

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18200872984619768065
10498660 4 17822293500388001089
10871710 139 15884078045320381228
12596602 18 15769765879538522771
12616999 72 18273207621059052820
13533116 47 18131072624013964163
15375358 24 18187642539764501121
15502722 9 18341622507821300380
15537594 2 17703221944914944671
16752209 62 17896592878655435569
18186145 218 17749671788345129181
20388580 30 17987526909767737942
20645477 70 18272090474274577599
20671657 53 18053390903229950550
21054139 6 17914883464535811692
21618674 68 18334292067440160253
22182313 1 18041290953817490283
23402539 116 17532082980856578480
23526113 38 18411694379337729161
23557571 272 17823145677681458921
23558518 356 18125162628023069057
23559900 14 18260551108494318754
23596394 208 18409737235602197158
3060560 45 18269838765267434108
312423 11 17917159294739152809
3286 77 17203317867485803491
58051976 378 18334574676504371720
59755656 215 18334861623833725308
633830 44 18262511490999078301
7364860 26 18409451358600668296
81539 233 18336550512253554220
9709674 26 18408604730019835153

> <PUBCHEM_SHAPE_MULTIPOLES>
376.12
10.05
2.84
1.62
5.42
0.85
-0.27
-0.86
-3.95
-4.61
-0.61
0.39
0.81
1.14

> <PUBCHEM_SHAPE_SELFOVERLAP>
718.235

> <PUBCHEM_SHAPE_VOLUME>
233.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$