148189
  -OEChem-04242418593D

 36 38  0     1  0  0  0  0  0999 V2000
   -3.4154   -0.8655    0.0354 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4860   -2.7336   -0.1136 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3846    1.8393    1.0949 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7151    0.8788   -0.1913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7765    1.9535   -0.3567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3002    1.2080   -1.5641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1157   -0.4566    0.4595 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2433    1.2372   -0.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6846    0.2535   -0.1212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1477   -1.5631    0.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1337   -0.3411    1.9868 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2555   -1.1397   -0.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0825    2.6927    0.1559 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1504    0.2417   -0.1743 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3432   -1.9132   -0.2252 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5211   -1.0576   -0.2523 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0371    1.4336   -0.2208 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8746   -1.6680   -0.3461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5268    3.0053   -0.3024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7816    1.7491   -0.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9849    0.5117   -2.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6936    1.7535   -2.2792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1612   -0.0462    2.3942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8761    0.3970    2.3108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4131   -1.2951    2.4491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6427    3.1561    0.8331 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0729    3.2342   -0.7946 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0429    2.8481    0.6469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6619   -1.6625    0.5349 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3730   -2.9914   -0.2161 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5880    2.2707   -0.7613 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9685    1.2117   -0.7530 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6698   -0.9191   -0.2915 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9872   -2.2075   -1.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0346   -2.3747    0.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8330    1.0928    1.5281 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 29  1  0  0  0  0
  2 10  2  0  0  0  0
  3 17  1  0  0  0  0
  3 36  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  2  0  0  0  0
  8 13  1  0  0  0  0
  9 12  1  0  0  0  0
  9 14  1  0  0  0  0
 10 12  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 15  2  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 15 30  1  0  0  0  0
 16 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
M  END
> <PUBCHEM_COMPOUND_CID>
148189

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.68
10 0.49
12 0.01
13 0.14
14 -0.14
15 -0.15
16 -0.14
17 0.42
18 0.14
19 0.1
2 -0.57
20 0.1
21 0.1
22 0.1
29 0.4
3 -0.68
30 0.15
36 0.4
4 -0.05
5 -0.2
6 -0.2
7 0.44
8 -0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
1 3 donor
5 9 12 14 15 16 rings
6 4 7 8 9 10 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
1

> <PUBCHEM_CONFORMER_ID>
000242DD00000001

> <PUBCHEM_MMFF94_ENERGY>
66.1547

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.61

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18410008819248314180
10863032 1 18413106139319503197
10967382 1 18338800133949023772
1100329 8 16175944888122400744
11132069 177 18195246839428307696
11578080 2 16698886104822948497
11680986 33 18410851036934365108
12382932 28 18340487888787832208
13140716 1 18337955575769462840
13294875 104 16883828233848250481
13296908 3 18335141977275176288
13897977 150 18337950074006254597
14223421 5 18267303308242787274
14614273 12 18338229500188444191
15219456 202 18410572877350712036
16945 1 18265062516224559861
17804303 29 18339085874356065950
17844478 74 18041580103600156291
18186145 218 18191294988353362085
200 152 17988915635723846463
20510252 161 18413108355375071497
21501502 16 18410013229979085220
21524375 3 17753326470421978837
2334 1 18409731767871504140
23402539 116 18197486329612469838
23419403 2 17343754223036659395
23493267 7 17459198390923574776
23559900 14 18268991995680712862
25 1 17684925809013792389
2748010 2 18408889507583803444
335352 9 18122344579989409422
350125 39 18337682935540421246
528886 8 18195240014788421841
7364860 26 18272091604510229302
74978 22 18339359673967671262
81228 2 18114465681538869587
8809292 202 18188779318654582386

> <PUBCHEM_SHAPE_MULTIPOLES>
352.82
5.4
2.74
1.07
2.72
0.22
0.28
0.11
-0.1
0.21
0.01
-0.63
0.14
0.93

> <PUBCHEM_SHAPE_SELFOVERLAP>
767.453

> <PUBCHEM_SHAPE_VOLUME>
195.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$