106674
  -OEChem-10101915353D

 45 47  0     1  0  0  0  0  0999 V2000
    5.2309    0.2036   -0.3130 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4563    0.7101   -0.0597 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8053    0.0502    0.3793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4261   -1.2819   -0.3173 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3962   -0.2769    0.5359 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0637   -1.6540    0.3142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4915    0.5331   -1.6024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1304   -0.8551   -1.7733 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0179   -0.2066   -0.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2455    2.1534    0.3620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0839    0.7083   -0.1810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0298   -0.0767    1.9000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6401    1.1724    0.2225 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8953   -1.3229    0.5466 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0740    1.2482   -0.2935 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3284   -1.2400    0.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9420    0.1348    0.2870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1664   -2.0821   -0.2449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3139   -0.1065    1.6181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1978   -2.1780    1.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5103   -2.3220   -0.3526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5166    0.6024   -2.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1128    1.2997   -2.0799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4583   -1.5506   -2.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0490   -0.7896   -2.3660 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9983   -0.3770   -1.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6771    2.7316   -0.3704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2048    2.6763    0.4423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7698    2.2341    1.3443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9506    0.0611   -0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2819    1.6654    0.3140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0641    0.9078   -1.2540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9425   -0.6491    2.1035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2267   -0.5792    2.4423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1488    0.9132    2.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6194    1.4145    1.2916 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1130    1.9524   -0.3193 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5095   -2.3162    0.2984 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9053   -1.2531    1.6421 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0809    1.1878   -1.3900 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5113    2.2240   -0.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9430   -2.0141    0.5053 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3526   -1.4617   -1.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0659    0.2930    1.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7707   -0.5088    0.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 45  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 15  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 16  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 17  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 17  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
106674

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
8
10
9
2
5
4
6
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.68
17 0.28
45 0.4

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
3 3 11 12 hydrophobe
6 9 13 14 15 16 17 rings
7 2 3 4 5 6 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
0001A0B200000001

> <PUBCHEM_MMFF94_ENERGY>
73.0059

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 18341608235307281280
11315181 36 17131833183915519136
12173636 292 18412540981515391607
12236239 1 17917712400458557586
12403814 3 17458341957354502071
124424 183 13038909919531418918
12932764 1 17846206748768484394
12969540 114 18042946741267377829
13024252 1 11314309438837993911
13214271 11 17894353289217585675
13221675 6 18413673500030121248
14004511 7 17917998269450556306
14142880 1 17895751781945838693
14144814 61 18411134727908517874
14943859 89 17489590060535819299
14993402 34 17917983980569350005
15309172 13 18411987957200106635
15653759 3 16950282909988884840
15775835 57 18341894090865764574
16945 1 18336536183588488131
17844478 74 17676493843118115041
18186145 218 18260826016835318430
19422 9 17988083399615377806
200 152 18411972585485507615
20325693 3 16343709854052238420
20645477 70 18336257930143808670
21267235 1 18410864286339020962
2306618 200 17894900815526936740
23402539 116 18412819196759682628
23402655 69 18411696556780659252
23493267 7 16878212100310531705
23559900 14 18343296003474291584
2748010 2 17550108056707337007
296302 2 17894629262087982662
4175511 318 17632857507998556261
5104073 3 18409728499823340482
74978 22 16773789337742033730
77492 1 17917710210146620874
90525 40 18130788906288981799
9709674 26 18411705395945063390

> <PUBCHEM_SHAPE_MULTIPOLES>
343.98
7.44
1.65
1.25
7.14
0.18
-0.13
0.43
0.12
-0.04
0.06
-1.23
-0.11
-0.28

> <PUBCHEM_SHAPE_SELFOVERLAP>
724.116

> <PUBCHEM_SHAPE_VOLUME>
200.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$