12776998
  -OEChem-04252411373D

 31 32  0     0  0  0  0  0  0999 V2000
    2.8242    0.7989   -0.0747 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7748    1.4935    1.4013 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0948    0.1040   -0.1820 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4237    1.7867   -1.0597 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7687   -1.1341   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1894   -0.0929   -0.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1351   -0.8098    0.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5508    0.5219    0.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6084    1.5458   -0.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5558   -0.4173   -0.0424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2469    1.2420   -0.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3324   -2.4690    0.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1826   -1.8838    0.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9715   -1.7491   -0.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0095    0.8567    0.0261 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0292   -2.7730   -0.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0289    2.9796   -0.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4359    2.0816   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0275   -3.3040    0.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2182   -1.5425    0.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0617   -2.5452   -0.8226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0869   -2.4739    0.9616 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0197   -2.0316   -0.0435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4862    0.4404    0.9207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2322    1.9256    0.0484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5003    0.4681   -0.8731 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3532   -3.8098   -0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5848    3.2275    0.8854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1660    3.6544   -0.0596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6352    3.2030   -0.9090 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9561    0.8900    2.1597 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1 10  1  0  0  0  0
  2 31  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  2  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 15  1  0  0  0  0
  9 11  2  0  0  0  0
  9 17  1  0  0  0  0
 10 14  2  0  0  0  0
 11 18  1  0  0  0  0
 12 16  2  0  0  0  0
 12 19  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 14 16  1  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 27  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12776998

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 1.49
10 -0.01
11 -0.15
12 -0.15
13 0.14
14 -0.15
15 0.14
16 -0.15
17 0.14
18 0.15
19 0.15
2 -0.68
23 0.15
27 0.15
3 -0.65
31 0.5
4 -0.65
7 -0.14
8 -0.14
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 3 acceptor
1 4 acceptor
4 1 2 3 4 anion
6 5 6 10 12 14 16 rings
6 5 6 7 8 9 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
00C2F62600000001

> <PUBCHEM_MMFF94_ENERGY>
52.9145

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.529

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17473827707012679526
10498660 4 18408888472539201565
10608611 8 18194118521465407285
10967382 1 18338237059531221613
11132069 177 18410569621607317737
11680986 33 18338240336396505411
12403259 226 18342735269095948594
13140716 1 18266465480477692601
13380535 21 18340213998660147043
13380535 76 18408886217670749882
13897977 150 18411134710654724007
14178342 30 18336538314045559720
14223421 5 18337957775098738099
14614273 12 18260823766029882101
14648413 74 18049164371478491547
14790565 3 17976844282573719433
15196674 1 18410294743869022782
15442244 35 18049722914705984650
15536298 74 18270681952782494670
15775835 57 18343024371623366435
16945 1 18194121815758252735
17804303 29 18412826902405680682
193761 8 18266179422564960071
19591789 44 18194407916362058627
20510252 161 18270684293381467664
20511035 2 17983842407078739967
21501502 16 18267300928709592443
21524375 3 18342176656917422070
2334 1 18410576236036405431
23366157 5 17969511398783013934
23402539 116 18270392922805258382
23419403 2 15744349435870337771
23463225 33 18334292067682376346
23493267 7 17894915169413044354
23558518 356 18117566132720572633
23559900 14 18272938263266707236
238 59 16527753519502973029
2748010 2 18410581699219053255
335352 9 17762056540769199503
34934 24 18411694396834050463
350125 39 18265902366887875568
43471831 8 18335415777056178162
53812653 166 18342455937139204552
58051976 378 18411980234764161701
589210 1 18265896852313430239
7364860 26 18198342849408215142
7832392 63 17403455174483111889
81228 2 17764860690736659738
9709674 26 18268150864299445967

> <PUBCHEM_SHAPE_MULTIPOLES>
336.09
5.7
3.1
0.74
0.24
0.4
-0.07
-1.73
-0.07
-0.46
0.02
0.33
-0.23
0.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
718.266

> <PUBCHEM_SHAPE_VOLUME>
189.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$