62817
  -OEChem-04162419113D

 32 31  0     1  0  0  0  0  0999 V2000
   -1.3496    2.2617    0.2880 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9422    1.1763   -1.5975 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2400   -0.1719    0.3264 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2432   -0.1906    0.7943 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2747   -0.1661   -0.3460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5782   -1.3686   -0.6138 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7486   -0.2537    0.1007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1642   -0.2265    1.5611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5482    1.1315   -0.4373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2951   -2.7601   -0.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1346    0.8675    1.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7162   -0.2996   -1.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4115    0.6797    1.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4252   -1.0714    1.4222 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0897   -1.0057   -1.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1395    0.7481   -0.9373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6441   -1.3245   -0.8778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0446   -1.2643   -1.5667 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8688   -1.2008    0.6439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9832   -1.1197    2.1670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2194   -0.2213    1.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0094    0.6403    2.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8668   -2.9586    0.8513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5825   -3.5166   -0.7972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2326   -2.9021    0.1566 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5795    0.7976    2.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1993    0.8139    1.3180 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9422    1.8511    0.6240 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4769   -1.1364   -1.7467 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6647    0.6241   -1.6683 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7484   -0.4287   -0.7399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5559    3.0692   -0.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 32  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  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 10  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
62817

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.65
2 -0.57
3 0.06
32 0.5
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 10 hydrophobe
1 2 acceptor
1 8 hydrophobe
3 1 2 9 anion
3 7 11 12 hydrophobe
5 3 4 5 6 7 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
0000F56100000001

> <PUBCHEM_MMFF94_ENERGY>
21.2017

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.592

> <PUBCHEM_SHAPE_FINGERPRINT>
12138202 97 18335412431276206518
12716758 59 18341326708775203714
12932741 1 18131348622680557702
12932764 1 18409451392944576058
13024252 1 16226050011289675459
16945 1 18410292527460195738
18534176 82 18342170081285335030
19837323 101 18268709407405243073
20645477 56 18411420588105048208
20653085 51 17488738952557758897
20871998 184 18261688016381358939
21524375 3 17754723936600131117
23557571 272 18269267031836509728
3248919 1 17489863847948318730
369184 2 18272087197214283826
8030462 33 17603860126778677658
81228 2 18337107989891360299

> <PUBCHEM_SHAPE_MULTIPOLES>
235.22
4.95
2.03
1.3
5.72
0.56
-0.01
0
0.22
-1.71
0.23
-0.23
-0.25
0.6

> <PUBCHEM_SHAPE_SELFOVERLAP>
438.214

> <PUBCHEM_SHAPE_VOLUME>
148.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$