70390785
  -OEChem-04252411383D

 38 38  0     0  0  0  0  0  0999 V2000
   -2.6792   -0.3947    0.0419 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0750    0.5954   -0.6724 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0332    0.8368    0.0645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6122   -2.0636    0.2110 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1970   -1.3007    0.3082 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0998   -0.4968   -0.1870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2930   -0.8795   -0.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3966    0.1815   -0.1208 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1041   -1.4606   -0.0952 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4315    0.8340   -0.4417 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7714    0.2370   -0.5132 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4398   -1.0937   -0.2584 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7673    1.2009   -0.6048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7114    0.5809   -0.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0423   -0.1001    0.1306 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0495   -0.1710    0.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3651    0.3366    0.2211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3399    1.4906    0.1237 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2370    0.6927    0.3018 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6947    0.9743    1.5266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3419    0.6452   -1.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2369    0.9246    0.6682 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8704   -2.5046    0.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6843    1.6172   -0.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1878   -1.8793   -0.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0204    2.2389   -0.8027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5853    1.3266    0.7406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6877    1.0501   -1.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6550   -0.5496    0.9859 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3589   -1.0183   -0.5888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5759   -0.3937   -0.5681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4607   -0.1472    1.1995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3703    1.1430    0.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2435    1.9960   -0.8429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1302    2.2384    0.8956 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7561    1.1096   -0.5572 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5654    1.6082    1.6545 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2154    0.5832    2.4171 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 14  1  0  0  0  0
  2 11  1  0  0  0  0
  2 16  1  0  0  0  0
  3 15  1  0  0  0  0
  3 17  1  0  0  0  0
  4  7  2  0  0  0  0
  5 15  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 12  1  0  0  0  0
  9 23  1  0  0  0  0
 10 13  2  0  0  0  0
 10 24  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 15  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 16 19  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 18  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 19 20  2  0  0  0  0
 19 36  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70390785

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
9
6
20
23
10
5
15
8
13
25
21
24
2
17
19
11
18
12
7
16
4
22
14
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.56
10 -0.15
11 0.08
12 -0.15
13 -0.15
14 0.34
15 0.66
16 0.42
17 0.28
19 -0.29
2 -0.36
20 -0.3
23 0.15
24 0.15
25 0.15
26 0.15
3 -0.43
36 0.15
37 0.15
38 0.15
4 -0.57
5 -0.57
6 0.09
7 0.42
8 0.34
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 20 hydrophobe
1 4 acceptor
1 5 acceptor
6 6 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0432140100000001

> <PUBCHEM_MMFF94_ENERGY>
44.5803

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.463

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18113898295438366232
10299344 5 10447929473186002477
11315181 36 16988564611535516571
11638347 137 15430036543589780561
125118 31 18413390955960774456
12838862 33 18338220618602504717
13073987 5 18188206481512469752
13533116 47 14261083034811859806
14123256 10 18059858355183731953
14170010 4 18410577275724160556
14251764 18 18113898273077111546
14251764 46 18410293609696937260
14729087 3 18412825768539946561
15048467 5 18059855078186813194
15690457 1 12396304776979195201
18006028 8 7925912573572625503
20281389 69 17748826336991868388
20554085 129 17989193851132168394
21095086 128 13262399968856004449
21150785 3 15123789587095587137
22224240 67 18409445894869615150
23035841 295 8430319034852483980
23402539 116 18341893021477021535
246663 6 11746935374014339088
300161 21 18131350812671124567
3009799 131 17418094334478211536
33532 11 12612745814028698376
335352 9 18335987540666937460
3545911 37 18409451388243420247
4072396 5 18334009498301407950
4073 2 17822020847353725371
4340502 62 16298389054307871834
5758199 1 18412265029803534419
59682541 35 18408887364980646537
59755656 520 16805321136757324691
8209 1 18342740710503144365

> <PUBCHEM_SHAPE_MULTIPOLES>
382.24
23.39
1.44
0.8
18.18
0.35
0.13
-10.87
5.61
0.25
0.08
-1.12
-0.17
0.53

> <PUBCHEM_SHAPE_SELFOVERLAP>
771.492

> <PUBCHEM_SHAPE_VOLUME>
223.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$