90966
  -OEChem-04252407383D

 30 31  0     1  0  0  0  0  0999 V2000
    2.5838   -1.7693   -0.4324 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3804    0.3194    0.4676 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0259    2.2580    0.3715 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1613   -1.4366   -0.3325 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0728   -0.1721   -0.6969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7605   -1.3168    0.0822 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6261    0.0068   -0.3698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1614    1.2255    0.1554 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2557   -1.0533   -0.5937 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5852   -0.8571   -0.2818 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0400    0.3356    0.2323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7239   -1.0937    1.5942 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1902    1.3979    0.4629 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7181   -1.0175    0.0448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2214    3.1733   -0.7038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6437    0.7488   -0.5307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1513   -0.3685   -1.7754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2690   -2.2701   -0.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0789   -1.9983   -1.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5596    2.3335    0.8688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2565   -1.8925    2.1230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1871   -0.1398    1.8711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6962   -1.0917    1.9716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6619   -0.5764   -0.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6175   -2.1744    0.2029 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1620   -1.5520    0.8924 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4605   -0.9542   -0.7591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3100    3.7551   -0.8730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0271    3.8590   -0.4277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5056    2.6517   -1.6233 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 14  1  0  0  0  0
  2 11  1  0  0  0  0
  2 14  1  0  0  0  0
  3  8  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 12  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 13  2  0  0  0  0
  9 10  1  0  0  0  0
  9 19  1  0  0  0  0
 10 11  2  0  0  0  0
 11 13  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 20  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
90966

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
15
17
16
13
7
2
3
8
9
14
10
12
5
6
11
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.36
10 0.08
11 0.08
13 -0.15
14 0.56
15 0.28
19 0.15
2 -0.36
20 0.15
24 0.36
25 0.36
3 -0.36
4 -0.99
5 0.14
6 0.27
7 -0.14
8 0.08
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 cation
1 4 donor
5 1 2 10 11 14 rings
6 7 8 9 10 11 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0001635600000001

> <PUBCHEM_MMFF94_ENERGY>
40.1203

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.675

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18270964664577833223
10618630 7 18410856568330067974
11086676 242 18200051606256851361
11471102 22 18340775952033586251
11543360 7 16153715353196251206
11578080 2 16843002482883995193
12032990 46 18411701010387562014
12138202 97 17975413516548828901
12251169 10 17917996121856560543
12730499 353 16893423569152092125
13140716 1 18055629526110027472
13380535 76 17838043806655431188
14252887 29 18272378606361205378
15375462 478 17561089146017495147
15501101 241 18130224972782852849
15848700 24 18339915013281092847
15885798 251 18408046212804966363
16945 1 18343012333262584956
17357779 13 18340751698690850205
17844478 74 18411702080013441838
19591789 44 16894280676750461188
20201158 50 18334293205780508467
20711985 344 18188199893365109593
20871998 184 18130785607796257652
20871998 22 18201167584763197582
21061003 4 18338804510731747003
21296965 67 18411415137601359693
21501502 16 18339085895477461416
2334 1 18270957939028033548
23382010 3 10665515200618915395
23559900 14 17767682755761947518
25610 137 18409450323270859428
2748010 2 18129374896192607116
3071541 236 17975402521469480792
5104073 3 18198894817879321698
54173680 148 18124595275980694358
6992083 37 17988086707051802455
81228 2 18262244309225356745
8809292 202 18336547097253354947

> <PUBCHEM_SHAPE_MULTIPOLES>
286.1
5.63
2.53
0.94
0.2
2.32
0.21
-3.67
0.46
-1.16
-0.28
-0.51
-0.12
0.57

> <PUBCHEM_SHAPE_SELFOVERLAP>
605.041

> <PUBCHEM_SHAPE_VOLUME>
162

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$