1810793
  -OEChem-12282219483D

 55 54  0     1  0  0  0  0  0999 V2000
   -7.8009    0.5932    0.8781 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5912    0.5089    0.0765 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2871   -0.2239   -0.3120 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0154    0.5146    0.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5986    0.4631    0.1348 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2748   -0.1878   -0.3258 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7954   -0.3378   -0.3921 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1028   -0.0120    0.3394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7736   -0.4555   -0.2700 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2686   -0.8319   -0.2249 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6356    1.9260   -0.5032 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5979   -0.6006    0.5175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7614    1.8744   -0.4367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1421    0.0517    0.1943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2613   -0.8856   -0.2578 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0518    0.8587    0.4625 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6851   -1.5021   -0.0727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6291   -0.4337    0.2234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7892   -1.3197   -0.1500 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6229    0.5839    1.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2829   -1.2229    0.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2644   -0.3723   -1.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0118    0.6283    1.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0181    1.5188   -0.3129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5804    0.5381    1.2298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2739   -0.2648   -1.4212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2435   -1.2177    0.0536 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5795   -1.4012   -0.2262 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9318   -0.2134   -1.4739 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9866   -0.2197    1.4096 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3183    1.0552    0.2349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6082   -1.4558    0.1503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7843   -0.5710   -1.3616 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3955   -0.5934   -1.2888 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0124   -1.8978   -0.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8880    2.5740   -0.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6068    2.3979   -0.3269 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4589    1.9180   -1.5840 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4644   -0.8783    1.5707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9204    2.5174   -0.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6564    2.3670   -0.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8294    1.8535   -1.5295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1485    0.1458    1.2870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3459    1.0470   -0.2141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0844   -1.8929    0.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2880   -0.9370   -1.3520 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1099    1.2183   -0.5704 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3695    1.5113    1.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0424    0.9742    0.9160 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8710   -1.2642   -1.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6274   -1.3843    0.4729 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3938   -2.5559   -0.0090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6429   -2.3144    0.2781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8653   -1.3841   -1.2382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7177   -0.8981    0.2450 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  2  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  2 11  1  0  0  0  0
  2 20  1  0  0  0  0
  3  4  1  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4  6  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 13  1  0  0  0  0
  5 25  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7  8  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 10  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 14  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 12  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 39  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 15  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 18  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 16 49  1  0  0  0  0
 17 50  1  0  0  0  0
 17 51  1  0  0  0  0
 17 52  1  0  0  0  0
 18 19  1  0  0  0  0
 19 53  1  0  0  0  0
 19 54  1  0  0  0  0
 19 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1810793

> <PUBCHEM_CONFORMER_RMSD>
1.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
17
46
34
13
3
25
32
35
30
29
5
42
4
43
36
18
14
8
7
20
24
44
49
28
27
37
23
41
11
9
22
45
40
2
12
21
33
47
10
19
15
48
38
26
31
39
6
16

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.57
15 0.06
18 0.45
19 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 11 hydrophobe
1 13 hydrophobe
3 12 16 17 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
3

> <PUBCHEM_CONFORMER_ID>
001BA16900000001

> <PUBCHEM_MMFF94_ENERGY>
18.7412

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 13254799031760797613
10066227 49 14779816127821622720
106641 1 18273210916058422880
11315181 36 12252190649506820061
11638347 137 16917072136172468622
13073987 5 16701468861651355798
13533116 47 17240754061084444145
13685833 64 18409166606737860568
13885169 127 18411700950764460945
14123256 10 17675924291657736538
14150022 121 17131560449197899961
14251764 18 18410858763364473708
14251764 46 12751520682691493262
14344974 52 12613048213832542286
15048467 5 10231755591201849334
155225 1 9799691501993768514
15690457 1 18411134744730022046
15716309 27 18202561783214347438
16120349 18 18337670923314070532
20281389 69 11384116332764080314
20735858 18 17489870435953442710
21150785 3 14345793846578460418
21267235 1 18335139790941845324
21315763 28 18410293614002863325
22224240 67 12967126112515814812
23035841 295 18333733533598881043
232437 2 18342176669675866342
23521765 1 18341894095129128819
246663 6 17967253091866599690
249057 3 16081374080551958362
28498 318 18333447633977732574
33684 2 15647050469078039875
5283156 175 18259987071919439980
5758199 1 11455891360101680021
59682541 35 18130504214397837618
636775 8 12180140804708648889
67123 10 18411418423615292512
8209 1 11169911684331088154

> <PUBCHEM_SHAPE_MULTIPOLES>
385.14
30.94
1.43
0.73
2.77
0.42
-0.02
-12.5
-4.14
-0.48
0.17
0.03
0.04
-0.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
706.226

> <PUBCHEM_SHAPE_VOLUME>
245.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$