18230
  -OEChem-12272215173D

 31 30  0     1  0  0  0  0  0999 V2000
   -0.3217    1.3065    0.3415 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2416   -1.7633    0.8706 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0375   -1.9224   -1.0624 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9101    2.4321   -1.2562 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1309   -0.9091    0.0240 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.7095   -1.0456    0.5506 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1994    0.0323   -0.0373 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0083   -1.9852    0.6472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6768    0.4641    0.3878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1290   -1.0697   -1.4893 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6576   -0.0846    0.4101 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3768   -1.3861    0.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3274    2.3875   -0.1812 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2258    3.5436    0.7670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3642   -2.0545    0.2996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7656   -0.9552    1.6425 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1962   -0.0342   -1.1303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0102   -1.8431    1.7320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0223   -1.8883    0.2475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5913   -2.9630    0.3886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3955    1.2086   -0.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7707    0.3987    0.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3927    0.7186    1.4133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6777   -0.1963   -1.9655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5876   -1.9854   -1.7446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1697   -1.1478   -1.8206 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2711    0.7243   -0.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7034    0.0442    1.5000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7026    3.2865    1.7161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8242    3.8047    0.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7411    4.4089    0.3406 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 13  1  0  0  0  0
  2 12  1  0  0  0  0
  3 12  2  0  0  0  0
  4 13  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 11  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 12  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 13 14  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
M  CHG  2   2  -1   5   1
M  END
> <PUBCHEM_COMPOUND_CID>
18230

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
5
2
6
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.43
10 0.5
11 -0.11
12 0.91
13 0.66
14 0.06
2 -0.9
3 -0.9
4 -0.57
5 -1.01
6 0.5
7 0.28
8 0.5
9 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 cation
3 2 3 12 anion

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0000473600000001

> <PUBCHEM_MMFF94_ENERGY>
45.1777

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.427

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 17832704951874249964
11322862 65 17404874648104941542
12532896 13 17475508374653431972
12759256 9 18197203969914778234
14648413 74 18264766735070385073
15490181 7 17041478311209176744
15852999 172 17250303551325987883
16945 1 18123461949880192201
17841504 4 18336550533412100683
19021347 4 17041478886824569408
20559304 39 18268999867585094017
20645477 70 18121496028044968871
20711985 344 18122615055354719962
20871998 184 18054507998026256710
21041028 32 18411147930701419393
21524375 3 17402052691330009888
23402539 116 18124859171724853991
23419403 2 17830126421272250532
23552423 10 18194967567859542507
23557571 272 18268146466495164134
23598294 1 17758678854360867554
2748010 2 18412254021744143938
305870 269 17908135826138069769
6992083 37 18130511838407704691
7364860 26 18196658616489750601
81228 2 18122060905799590832

> <PUBCHEM_SHAPE_MULTIPOLES>
259.66
4.13
3.52
1.09
2.67
2.11
0.33
-2.42
-0.4
-3.21
-0.3
0.14
-0.06
-0.2

> <PUBCHEM_SHAPE_SELFOVERLAP>
494.499

> <PUBCHEM_SHAPE_VOLUME>
160.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$