70699988
  -OEChem-04272400583D

 33 34  0     1  0  0  0  0  0999 V2000
    1.9733    2.5853   -0.6792 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8303    0.7517   -1.7276 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0521    0.5841    0.5642 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5404    0.6924    0.8948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3147   -0.3861    0.2566 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5057   -0.8391    0.3456 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8755    1.2633    1.6640 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6510   -1.8319    0.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2347   -1.5570   -0.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3373    1.2812   -0.7427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7654   -0.1271    0.0976 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0979   -3.2435   -0.1871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3463   -0.1678   -1.1699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5496    0.1572    1.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7115    0.0759   -1.3195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9148    0.4009    1.0659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4958    0.3603   -0.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4009    0.6124    1.9824 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1486    1.6778    0.6127 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5691   -1.0535    0.4294 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5300    2.2859    1.8557 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9362    1.3263    1.3921 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8071    0.7099    2.6079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3744   -2.3438   -0.5566 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8537   -3.5651   -1.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6062   -3.9216    0.5187 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1793   -3.3570   -0.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7505   -0.3824   -2.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1157    0.1887    2.2118 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1515    3.0568   -1.5207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1638    0.0455   -2.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5258    0.6214    1.9363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5588    0.5502   -0.3181 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 30  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  9  2  0  0  0  0
  5 11  1  0  0  0  0
  6  8  2  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 24  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 15  1  0  0  0  0
 13 28  1  0  0  0  0
 14 16  2  0  0  0  0
 14 29  1  0  0  0  0
 15 17  2  0  0  0  0
 15 31  1  0  0  0  0
 16 17  1  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70699988

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
9
5
4
8
7
1
10
6
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.65
10 0.66
11 0.03
12 0.14
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
2 -0.57
20 0.15
24 0.15
28 0.15
29 0.15
3 0.2
30 0.5
31 0.15
32 0.15
33 0.15
4 0.14
5 -0.17
6 -0.29
8 -0.14
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
0436CBD400000002

> <PUBCHEM_MMFF94_ENERGY>
47.5538

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.428

> <PUBCHEM_SHAPE_FINGERPRINT>
107287 299 18187093870334570283
10980938 120 18412260631930895155
11031198 65 18410295826137445323
11578080 2 17413838004428925873
116883 192 17974563598461104892
12616999 72 18261117399784557927
12932764 1 17989489602289539441
13134695 92 18263350405079961662
13296908 3 17240769467184966107
14178342 30 18269544091302062251
14181834 199 18272080553142866198
14289901 80 15792014540613781745
15219456 202 17894354371533519987
15775835 57 17988637523463896321
16945 1 18409731767971652994
17134986 127 18190750915023617876
1813 80 17840318722120909974
18186145 218 18272655670611815645
19784866 34 18269839877062505600
19786989 88 18186805819847299525
19862831 5 17561370590728909585
20339313 130 18262803943295031954
20559304 39 18059573529589283146
20645476 183 18202562908422166823
20645477 70 18336539418226830871
20671657 1 18342459235584761246
20708731 107 18336553720198706318
21486144 27 18259705592901086347
21524375 3 17826797233212274120
21639500 275 18409161147375634525
22112679 90 17413615868931008946
2255824 54 18411984620010731846
22854114 111 18343018891471956697
231179 274 17821730563288034572
23419403 2 17761172602846786754
23526113 38 17532953600866349234
23557571 272 17095820896650601153
23559900 14 16443347524942391523
23598291 2 17915187818982889463
25 1 18335431191814544476
2748010 2 18196098965387944626
3060560 45 18335708281803804164
312423 11 18129392514312076547
474 4 18341045328182460505
5281201 14 18188770535910660101
6049 1 17676775254029032063
633830 44 18059306455875409433
7364860 26 18130783422006440114
7615 1 17846211104018309907
77492 1 17704067366061022395
8030462 33 18202568375688369073
81228 2 17040919763893094450

> <PUBCHEM_SHAPE_MULTIPOLES>
338.11
6.98
2.23
1.38
7.17
1.23
-0.14
-1.23
-0.3
-3.12
-0.18
-0.01
-0.53
-0.32

> <PUBCHEM_SHAPE_SELFOVERLAP>
723.77

> <PUBCHEM_SHAPE_VOLUME>
186.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$