7650
  -OEChem-10261500223D

 27 27  0     0  0  0  0  0  0999 V2000
   -0.7076   -0.0743    0.0024 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3356   -1.7090    0.0030 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9361    0.6479    0.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3993    0.2129   -0.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3075   -1.0833    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6548   -0.4226    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9940   -0.5344    0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3369    1.4087    0.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2717   -0.1185   -1.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2740   -0.1200    1.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5239    0.4958   -1.2090 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5262    0.4945    1.2070 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1512    0.8024   -0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7404    1.2381    0.9058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7182    1.2604   -0.8786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5975   -0.3795   -0.9228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6121   -0.4360    0.8364 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1965   -1.7192   -0.8862 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1980   -1.7200    0.8880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3788    1.0741   -0.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1872    1.9994    0.9210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1725    2.0601   -0.8527 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7911   -0.3508   -2.1544 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7954   -0.3534    2.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0103    0.7361   -2.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0146    0.7338    2.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1261    1.2811   -0.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  8  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 11  1  0  0  0  0
  9 23  1  0  0  0  0
 10 12  2  0  0  0  0
 10 24  1  0  0  0  0
 11 13  2  0  0  0  0
 11 25  1  0  0  0  0
 12 13  1  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7650

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.43
10 -0.15
11 -0.15
12 -0.15
13 -0.15
2 -0.57
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
3 0.06
5 0.42
6 -0.14
7 0.66
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 8 hydrophobe
6 6 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00001DE200000001

> <PUBCHEM_MMFF94_ENERGY>
19.1942

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10354089 29 16950005833169695460
11471102 20 16200435780029957272
11543360 7 15769764771948253933
12251169 10 16153427255089507810
12500047 106 18201999962289114671
13675066 3 14129057006794756343
14251717 144 14979962458365962316
14252887 29 13406791108205834784
14445660 50 17385726923690233403
14576447 43 12823298996486462116
15242439 84 17846504729162101750
15477762 27 14261359042084257236
177051 138 9151173147082983919
18186145 218 17417823862954739234
19050596 39 17167861993049251625
20279233 1 17561085825617463158
20432913 95 13262399942917304345
20645477 56 18413109467987573415
20645477 70 16200159767840223614
20671657 53 11239992356847708819
20767249 442 18412543206208217441
20871999 31 16845277389573935463
21119208 17 15123789586990111489
212847 35 18411980226274557736
22289505 5 17060055904490997896
22646028 1 11384115237019639245
23048698 100 17022903436621244137
23402539 116 18130780196670201436
23402655 69 16128657457212849104
23557571 272 17988363792418793359
23559900 14 18272657826854301030
23590187 302 15051730880550236458
3060560 45 16200432468547141732
4028521 119 17989487390455358441
42 15 14056719028543568285
4990 188 17132397207014691511
522135 26 15195567887852471748
5374978 207 16370445531849481237

> <PUBCHEM_SHAPE_MULTIPOLES>
255.8
10.25
1.19
1.07
9.55
0.16
0
-4.75
-0.01
0.9
0
-1.35
-0.1
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
513.979

> <PUBCHEM_SHAPE_VOLUME>
150.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
