172675
  -OEChem-04182412033D

 24 25  0     1  0  0  0  0  0999 V2000
    2.3986   -0.4835    0.0334 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2503   -2.5587   -0.2262 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2976   -2.4442    0.2982 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6343    1.5395   -0.0384 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2605    1.6401    0.3411 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3366    0.8859   -0.4259 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0315    0.9028    0.1589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0150   -0.4930    0.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7096    1.5064   -0.2108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2549    1.5813    0.1395 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2671   -1.2325    0.1286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2114   -1.2023   -0.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4474    0.8734   -0.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4252   -0.5152   -0.1340 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1825    2.6678   -0.0313 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4882    1.6731    1.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1206    0.8665   -1.5022 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9912    1.4800    0.8477 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4737    0.9383   -0.7523 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7357    2.5442   -0.5563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2799    2.6637    0.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3536   -1.0691   -0.2527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3537   -2.9155   -0.3218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3550    0.8958   -0.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
  2 23  1  0  0  0  0
  3 11  2  0  0  0  0
  4 13  1  0  0  0  0
  4 24  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  9  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 13  2  0  0  0  0
 10 21  1  0  0  0  0
 12 14  2  0  0  0  0
 13 14  1  0  0  0  0
 14 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
172675

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.43
10 -0.15
11 0.63
12 0.08
13 0.08
14 -0.15
2 -0.53
21 0.15
22 0.15
23 0.45
24 0.45
3 -0.57
4 -0.53
5 0.14
6 0.28
7 -0.14
8 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 donor
1 3 acceptor
1 4 donor
6 1 5 6 7 8 11 rings
6 7 8 10 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
25

> <PUBCHEM_CONFORMER_ID>
0002A28300000001

> <PUBCHEM_MMFF94_ENERGY>
39.4954

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.398

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18410855412936489945
11206711 2 18195246847791311260
12423570 1 11224343175089176784
13380535 21 18410584984583808219
13380535 76 18410570690969700306
13380536 305 18195253212969909807
13897977 150 18410008815000910557
14325111 11 18410294717798882901
14614273 12 18187915226979622573
14897335 6 18410569587142071228
15219459 52 18267020548786057427
15775835 57 18410016532767082076
16945 1 18339920519075731761
193761 8 18410854369243853123
20510252 161 17982456193715371184
20645476 183 17823997816689242340
20645477 70 18192989327851457237
21501502 16 18410004442539463415
2334 1 18338797917746002922
23402655 69 18342164537173964365
23463225 33 18193554454683332571
23552423 10 18336263448880923627
23559900 14 18272656779647470420
241688 4 16610546684670337939
25 1 18409166588798628540
2748010 2 18338239267213003095
2897 32 18409730642584765332
5255222 1 18411129255830389529
528862 383 18261952925442219337
528886 8 18410570725419187560
53812653 166 18342454863350239152
63268167 104 18339927013171953945
6333449 129 18340768255415268293
7364860 26 18269836415682582342

> <PUBCHEM_SHAPE_MULTIPOLES>
264.64
4.74
2.45
0.63
1.02
1.15
0
-2.39
0.45
-0.29
-0.09
0.06
-0.03
-0.2

> <PUBCHEM_SHAPE_SELFOVERLAP>
574.042

> <PUBCHEM_SHAPE_VOLUME>
144.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$