108814488
  -OEChem-07212422533D

 35 37  0     0  0  0  0  0  0999 V2000
    1.7054    1.3842    0.2920 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7881    0.6976    0.4852 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.0802   -1.3815    0.6600 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7954   -0.4398   -0.8185 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0775   -0.2583    0.1242 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.5719   -0.2437   -0.3893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1163   -0.1034    1.6104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9339   -1.1428   -0.5362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5434    1.3442   -0.4092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6625   -0.3082    1.1508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4770   -1.3432   -0.9879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0882    1.1337   -0.8614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9997   -1.2044    0.9993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6114    1.2699    1.1257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4248    0.2358   -1.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8280    0.4015   -0.4360 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1546   -0.0416   -0.9998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1695   -0.1517    2.7037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5658   -1.9282   -0.9656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8991    2.3233   -0.7489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2927   -1.2778    1.5101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0394    0.4520    1.6338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4221   -1.3263   -2.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1251   -2.3361   -0.6776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4842    1.9584   -0.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0254    1.2052   -1.9555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0368   -1.0814    1.3347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6666   -2.1892    1.3493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6417    1.4368    1.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9990    2.0659    1.5668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4694    0.3845   -0.7093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3977    0.2874   -2.1047 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9967   -1.2308   -1.4232 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0973   -0.9737   -1.5685 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5647    0.7443   -1.6407 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2  5  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 33  1  0  0  0  0
  5 17  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 18  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 15  1  0  0  0  0
  8 19  1  0  0  0  0
  9 12  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 17  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
M  CHG  2   2  -1   5   1
M  END
> <PUBCHEM_COMPOUND_CID>
108814488

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
5
1
4
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.57
16 0.57
17 0.3
2 -0.52
3 -0.52
33 0.37
4 -0.73
5 0.8
6 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 2 anion
1 3 acceptor
1 4 donor
6 6 7 8 10 11 13 rings
6 6 7 9 10 12 14 rings
6 6 8 9 11 12 15 rings
6 7 8 9 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
4

> <PUBCHEM_CONFORMER_ID>
067C609800000002

> <PUBCHEM_MMFF94_ENERGY>
38.2401

> <PUBCHEM_FEATURE_SELFOVERLAP>
58.282

> <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 16558481845862959471
11315181 36 18410290316195674880
124424 183 18333730191454967940
13024252 1 16153429463351382045
13296908 3 14129348428704663180
14004511 7 18409168775232075938
14142880 1 17988088781674182409
14144814 61 18202287996018087022
14289901 80 18409164454737783768
15309172 13 18272939305835912990
15653759 3 18187087264822789448
16945 1 17846229890157835255
18186145 218 15913341160613758900
19422 9 14490487399435169534
19862831 5 15430032175676319556
200 152 17846208982214756021
20325693 3 7997971301318071082
20525323 117 15554457279473035519
2306618 200 18202565055810771361
23402539 116 18412256234454103109
23557571 272 13326859958440197960
23559900 14 17821725049009040388
369184 2 17968101953735169389
5706482 22 18131074784097858931
57812782 119 18342175583053967100
74978 22 16443350922134571516

> <PUBCHEM_SHAPE_MULTIPOLES>
322.28
7.41
1.41
1.34
10.21
0.04
0.23
-0.51
0.75
-0.58
0.02
-0.75
-0.07
-0.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
690.815

> <PUBCHEM_SHAPE_VOLUME>
171.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
