100978913
  -OEChem-03252300533D

 28 31  0     1  0  0  0  0  0999 V2000
   -3.4976   -1.6972    0.1800 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6099    2.4592   -0.3235 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0180    1.4573   -1.6112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3350   -0.2501    0.3512 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6808    1.1545    0.5359 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0036   -2.5330   -0.3279 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3859    0.7113    0.6582 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0074    0.0555    0.2997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6366   -0.0865    1.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7577   -1.5336    0.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9165   -1.0629   -0.1075 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2464   -0.5092   -0.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0457    0.8275    0.3045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6246    1.5576   -0.5550 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3562   -2.2497   -0.3876 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4998   -1.0184   -0.3609 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1253    1.6853    0.4329 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5877   -0.1529   -0.2313 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4029    1.1854    0.1616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0812    1.3703    1.4798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6364   -0.2915    2.1127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5805    0.3999    0.7773 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9798   -3.0853   -0.6893 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6444   -2.0492   -0.6638 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9908    2.7183    0.7352 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5916   -0.5158   -0.4362 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2665    1.8388    0.2550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7812    3.0240   -1.1070 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2 14  1  0  0  0  0
  2 28  1  0  0  0  0
  3 14  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  5  8  2  0  0  0  0
  5 13  1  0  0  0  0
  6 10  2  0  0  0  0
  6 15  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  7 20  1  0  0  0  0
  8 11  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  2  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  2  0  0  0  0
 15 23  1  0  0  0  0
 16 18  1  0  0  0  0
 16 24  1  0  0  0  0
 17 19  1  0  0  0  0
 17 25  1  0  0  0  0
 18 19  2  0  0  0  0
 18 26  1  0  0  0  0
 19 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
100978913

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.37
10 0.64
11 -0.01
12 0.03
13 0.18
14 0.66
15 0.02
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.65
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.5
3 -0.57
4 -0.47
5 -0.63
6 -0.62
7 0.43
8 0.49
9 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
0604D0E100000001

> <PUBCHEM_MMFF94_ENERGY>
59.4744

> <PUBCHEM_FEATURE_SELFOVERLAP>
46.105

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18341048609721954464
10646746 165 18408885131412983884
10922523 26 18410578409395079518
10967382 1 18342181042337325330
11132069 177 18339081591714314323
11543360 7 14620502454907820776
12173636 292 18411979165486246493
12403259 226 18341327902528237705
12403259 415 18343302591410915144
12403814 3 18335424616404289243
12670546 56 17749097894693523794
12730499 353 18192714441328523053
13140716 1 18339074887444549194
13464514 151 17980199677906333757
13583140 156 17313372431464008672
14251751 93 18408317787407526938
14289901 80 17168153338129853514
14614273 12 18409166619369704367
15196674 1 18342744043550896306
15219456 202 18410858724313869248
15309172 13 18341341032422564275
16945 1 18198345043988543986
17357779 13 18193256702244839743
17802600 8 18340484568535551594
18186145 218 18201445761610875224
18219364 16 18340496577337951561
19591789 44 18412267237585945186
200 152 17775279491565566471
20510252 161 18343586278036872299
20645477 56 18341331210059283056
20645477 70 17489320667993300310
21267235 1 18270131226622677674
21524375 3 18341335569013589154
2334 1 18341611568143906594
23402539 116 18269269243866408775
23419403 2 16467500282015666650
23493267 7 18114463370609113960
23557571 272 18408895035217412397
23559900 14 18130791132205829414
238 59 17324044102613758533
25 1 18268424629387496789
2748010 2 18341898497686969510
335352 9 18268432317906555494
350125 39 18340211894020767985
4214541 1 18411703196863226976
5104073 3 18341897415566370890
559249 180 18335977576696790482
633830 44 17632028446208562028
69090 78 18271526493492172714
81228 2 17836631299238869675
9709674 26 18271816773542483806

> <PUBCHEM_SHAPE_MULTIPOLES>
368.18
7.91
2.43
0.87
4.11
0.19
0.12
-1.95
-0.35
-1.51
0.43
-0.48
-0.24
0.77

> <PUBCHEM_SHAPE_SELFOVERLAP>
819.385

> <PUBCHEM_SHAPE_VOLUME>
198.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$