16758008
  -OEChem-04262402173D

 33 36  0     1  0  0  0  0  0999 V2000
   -2.5163    2.0037   -0.0900 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0520    2.3279   -1.5084 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6843   -2.6838   -0.5047 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2842   -0.5696    0.3118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1113   -1.9340    0.0583 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1093    1.9140   -0.1405 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2204    2.2565    0.5493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2102    0.4007   -0.1017 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0020    0.9937    0.3185 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1774   -0.0806   -0.0505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3313    2.5281    0.5225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4085   -0.2115    0.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6264    0.6214   -0.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3749    0.8425    0.4578 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7433   -1.3123   -0.3477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5652   -1.6467    0.2163 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9369   -0.4039    0.1878 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1272   -1.4716   -0.2198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8446    0.0622    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7726   -2.2257    0.2426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0028   -1.4109    0.0904 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1043    2.4140    1.6272 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7185    3.1168    0.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3693    2.3382    1.6032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3497    3.6131    0.3726 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9905    1.6833    0.7619 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1386   -2.1406   -0.6998 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0318    3.2967   -1.5221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6997   -2.2756    0.3740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7475    0.6612   -0.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8849   -3.2936    0.3897 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9816   -3.3025   -0.7679 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6814    0.2705    0.5992 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
  2  6  1  0  0  0  0
  2 28  1  0  0  0  0
  3 18  1  0  0  0  0
  3 32  1  0  0  0  0
  4 17  1  0  0  0  0
  4 33  1  0  0  0  0
  5 21  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  2  0  0  0  0
  9 10  1  0  0  0  0
  9 14  2  0  0  0  0
 10 15  2  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 13 19  2  0  0  0  0
 14 17  1  0  0  0  0
 14 26  1  0  0  0  0
 15 18  1  0  0  0  0
 15 27  1  0  0  0  0
 16 20  2  0  0  0  0
 16 29  1  0  0  0  0
 17 18  2  0  0  0  0
 19 21  1  0  0  0  0
 19 30  1  0  0  0  0
 20 21  1  0  0  0  0
 20 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16758008

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.36
10 0.03
11 0.28
13 0.08
14 -0.15
15 -0.15
16 -0.15
17 0.08
18 0.08
19 -0.14
2 -0.68
20 -0.14
21 0.54
26 0.15
27 0.15
28 0.4
29 0.15
3 -0.53
30 0.15
31 0.15
32 0.45
33 0.45
4 -0.53
5 -0.57
6 0.42
7 0.14
8 -0.17
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 donor
1 4 donor
1 5 acceptor
5 6 7 8 9 10 rings
6 1 6 8 11 12 13 rings
6 12 13 16 19 20 21 rings
6 9 10 14 15 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
36

> <PUBCHEM_CONFORMER_ID>
00FFB4F800000001

> <PUBCHEM_MMFF94_ENERGY>
71.2692

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.949

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18124290759296031282
10616163 171 18412827962840966958
10618630 7 18410293622581845685
10967382 1 18195527223351293849
11578080 2 16915349269849259361
116883 192 18410012147800417789
11806522 49 18409448115372722096
12506688 2 18343303695027339784
12553582 1 18341603875805030854
13140716 1 18339088214954746619
13544653 18 18410580599533111779
13583140 156 14261350215678738847
138480 1 15240605683950115025
14178342 30 18267293249798678120
14223421 5 18413384341452175464
14790565 3 17401490841036844841
14866123 147 17694228768148143491
15196674 1 18411136952358711705
15352361 1 18411136961070251363
15442244 35 18412549812216136905
15927050 60 17261595591989766292
16945 1 18412549820447823544
17357779 13 18336811070454632309
17492 89 18339642222660566114
17804303 29 18413110575852005777
1813 80 17748828526813051645
19141452 34 18341617001710033211
19591789 44 17331125992446557865
200 152 17989199382954501879
20261772 1 17917145099877748350
20281475 54 18410580548230861516
20510252 161 18270962332331275737
20645477 70 18118396487316698227
21267235 1 18410582811320203250
21279426 13 18337103468071220767
221490 88 18264212585093743498
23184049 29 18411703157839243078
23402539 116 18408878529710821735
23557571 272 18343028753107355966
23559900 14 18412255168854327280
2748010 2 18411412912555131869
2871803 45 18335134302000060202
335352 9 18410573973073775069
394222 165 16813476420316590848
4214541 1 18339360764773079552
5104073 3 18199744761430712498
7364860 26 18123470741752522369
81228 2 18261966153946869872
8809292 202 18335422382583490955
9709674 26 18199188395414430358

> <PUBCHEM_SHAPE_MULTIPOLES>
402.82
8.32
2.94
0.75
0.65
0.39
-0.11
-5.58
0.63
-0.5
-0.14
0.09
0.23
0.49

> <PUBCHEM_SHAPE_SELFOVERLAP>
915.904

> <PUBCHEM_SHAPE_VOLUME>
210.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$