70106761
  -OEChem-05102408413D

 28 29  0     0  0  0  0  0  0999 V2000
   -0.6852   -0.8862   -2.4857 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.6494    2.5085   -0.3733 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7893    0.2577    0.1227 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9417    1.5244   -0.2464 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5718   -0.3258    0.1910 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1973   -0.6563    0.2632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0110   -0.1437    0.1988 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1211   -0.6619   -0.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1200   -0.1550    1.3903 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5056   -0.8272   -0.9359 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5046   -0.3202    1.4263 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6775   -0.8331    0.3027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5961    1.0987   -0.0451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8143   -1.2540    0.4586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9846    1.2309   -0.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2028   -1.1219    0.4745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7881    0.1205    0.2306 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4462    0.4445    0.0289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4021    0.1080    2.3074 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0500   -1.0873   -1.8411 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0321   -0.1822    2.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9844   -1.5813   -0.4381 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9797   -1.2096    1.2876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3770   -2.2312    0.6506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4572    2.1917   -0.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8284   -1.9864    0.6765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8692    0.2232    0.2429 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2863    1.0846   -0.0552 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2 13  1  0  0  0  0
  3 18  1  0  0  0  0
  3 28  1  0  0  0  0
  4 18  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 18  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 24  1  0  0  0  0
 15 17  1  0  0  0  0
 15 25  1  0  0  0  0
 16 17  2  0  0  0  0
 16 26  1  0  0  0  0
 17 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70106761

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.18
10 -0.15
11 -0.15
12 0.2
13 0.18
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.66
19 0.15
2 -0.18
20 0.15
21 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.5
3 -0.65
4 -0.57
6 -0.14
8 0.18
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
042DBE8900000002

> <PUBCHEM_MMFF94_ENERGY>
47.9714

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.43

> <PUBCHEM_SHAPE_FINGERPRINT>
106641 1 15141256472033375264
11132069 177 16515685537252481658
11401426 45 15719108071948742339
12107183 9 17395564005332003720
12236239 1 17385442103445643731
12403814 3 18273210906782764037
12670546 56 18187359883418576530
13214271 11 18412261744522571319
13760787 19 18413666911587790626
13760787 5 16558754481733820926
13965767 371 16812082862854252677
14289901 80 18334293149945654634
14341114 176 18261116244754781954
14341114 328 18187086148020646352
14787075 74 17968099784270549121
14911166 2 16128654158946952202
14993402 34 15985101907523020715
15048467 5 17530960264010787861
15209294 21 17458341892851007604
15309172 13 16845288332945130087
16945 1 18263645074470349669
17349148 13 15140965062422522362
17980427 23 18260553320856281149
1813 80 14836412436510066816
200 152 15213299733812701483
20344682 1 18059857251350633341
20510252 161 18337111151403976161
20871999 31 16772939450003865718
21652331 79 18408884053260622164
22854114 59 16877941629203225800
23227448 37 18128814342688720012
23402539 116 18334290989519088487
23557571 272 18412270514540100745
23559900 14 18195807366946743122
26918003 58 11386367045481287848
2748010 2 15983106393093316714
296302 2 18342179947104827523
3472631 163 18263081012189672405
34797466 226 18340503247480100140
351380 180 18261111881121101024
3759504 43 18060136574222227046
4175511 318 17917708011075853766
474 4 17313675961409007668
5104073 3 18260831449383386433
77492 1 17240772744361141875

> <PUBCHEM_SHAPE_MULTIPOLES>
362.43
9.48
1.61
1.37
6.38
0.92
-0.64
1.54
1.28
-0.89
-0.33
-0.02
-0.48
0.21

> <PUBCHEM_SHAPE_SELFOVERLAP>
765.124

> <PUBCHEM_SHAPE_VOLUME>
204.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$