76997
  -OEChem-10101916193D

 35 35  0     0  0  0  0  0  0999 V2000
   -1.0489   -0.8649   -0.5399 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3425    0.0874    0.5217 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1868   -1.4618   -0.1739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5851    0.6849    0.1502 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2572   -0.3781   -0.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0710   -2.1964    1.1501 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5697   -2.4643   -1.2689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6438   -0.4129    0.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9529    1.6945    1.2355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4051    1.3851   -1.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2764   -0.5338    0.8378 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1679    0.7183   -0.9059 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2548    0.4563    0.9269 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1465    1.7084   -0.8168 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1899    1.5773    0.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9898   -2.7924    1.0852 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7424   -2.8846    1.4054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2047   -1.5113    1.9955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2084   -3.2279   -1.3841 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5182   -2.9666   -1.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6622   -1.9710   -2.2439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6702   -1.0076    0.9763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6400    0.0122   -0.1081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4492   -1.1128   -0.7641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1706    2.4550    1.3408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0388    1.2026    2.2112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8997    2.1987    1.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1630    0.6894   -2.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3192    1.9155   -1.4856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5923    2.1182   -1.1494 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3684   -1.3994    1.4836 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3899    0.8242   -1.6533 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0700    0.3525    1.6371 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1012    2.5769   -1.4673 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9535    2.3467    0.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  2  0  0  0  0
  5 12  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 13  1  0  0  0  0
 11 31  1  0  0  0  0
 12 14  2  0  0  0  0
 12 32  1  0  0  0  0
 13 15  2  0  0  0  0
 13 33  1  0  0  0  0
 14 15  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
76997

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.28
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
2 -0.28
3 0.42
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
4 0.28
5 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
3 3 6 7 hydrophobe
4 4 8 9 10 hydrophobe
6 5 11 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00012CC500000001

> <PUBCHEM_MMFF94_ENERGY>
46.489

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18343021043219267886
10465860 228 18128266579518111337
10618630 7 8430330034174142816
11132069 177 18338801225229601475
11471102 22 17603303721986267232
12251169 10 17967808392462057512
12423570 1 12528520070534393678
12491281 212 18342454893688952896
12696612 119 18115314371208106653
12932764 1 17825963524468197219
13299463 15 12031794660120467170
13380535 76 18409731802231508758
13693222 15 17530689809788348417
13764800 53 18194976350719393107
14648413 74 17912657799951835711
15309172 13 18334012800097361724
15490181 8 18410867567715147095
15775835 57 18410011078153315361
15906896 17 18122062263046880970
16945 1 18040431101106400366
18186145 218 18343025454060821460
19107657 9 18341623615327140568
19837323 101 18128262379040102166
20281407 28 11963383038198184760
21028194 46 18411699902259268498
21524375 3 18410572920110487450
21731228 192 18407761455961564688
22094290 62 18334292089473788960
230 275 18342458101686657500
23402539 116 17987787656678208389
23419403 2 16178971968230087121
23557571 272 17270319043981696432
2748010 2 17614835215270482740
305870 269 18271807874011004478
568465 68 15213290946162148400
6333272 397 18334297599637190115
7364860 26 17986396581232706767
7832392 63 17697608692688091257
81228 2 17835798977563409882

> <PUBCHEM_SHAPE_MULTIPOLES>
296.95
5.48
2.38
1.26
1.77
0.9
-0.02
-3.15
1.1
-0.27
-0.26
0.08
0.06
-0.24

> <PUBCHEM_SHAPE_SELFOVERLAP>
602.128

> <PUBCHEM_SHAPE_VOLUME>
176.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$