2914772
  -OEChem-05062420413D

 29 31  0     1  0  0  0  0  0999 V2000
    2.5913    2.5329   -0.9175 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.3213   -2.2926    0.5482 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.0845   -0.6759   -0.8996 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1980   -2.2135    0.5308 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6876   -1.4141    0.0070 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7031    0.8011   -0.3102 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3095    1.4248   -0.5669 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7513   -0.6853   -0.6523 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0490    1.1673    1.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8414    0.4687   -0.3174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3324    2.5744    0.4044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2770    2.4293    1.3392 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6025   -0.8907   -0.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0607   -1.2904   -0.2581 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1645    0.9400   -0.3800 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6941   -1.7254    0.2584 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2369    0.0899   -0.1155 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0012   -1.2404    0.2127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4277    1.3297   -0.9504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2670    1.7809   -1.6035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6379   -0.8254   -1.7354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7288    0.4125    1.8723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1241    1.3365    1.2616 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3153    3.4377    0.3668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7920   -2.4120    0.1545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4568    3.1312    2.1402 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5161   -2.7709    0.5053 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2594    0.4571   -0.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9535   -1.0589   -0.6538 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 18  1  0  0  0  0
  3 14  1  0  0  0  0
  3 29  1  0  0  0  0
  4 14  2  0  0  0  0
  5  8  1  0  0  0  0
  5 13  1  0  0  0  0
  5 25  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 19  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 20  1  0  0  0  0
  8 14  1  0  0  0  0
  8 21  1  0  0  0  0
  9 12  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 13  2  0  0  0  0
 10 15  1  0  0  0  0
 11 12  2  0  0  0  0
 11 24  1  0  0  0  0
 12 26  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 16 27  1  0  0  0  0
 17 18  1  0  0  0  0
 17 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2914772

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
2
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.18
10 -0.14
11 -0.29
12 -0.29
13 0.1
14 0.66
15 0.18
16 -0.15
17 -0.15
18 0.18
2 -0.18
24 0.15
25 0.4
26 0.15
27 0.15
28 0.15
29 0.5
3 -0.65
4 -0.57
5 -0.87
7 0.28
8 0.43
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
002C79D400000001

> <PUBCHEM_MMFF94_ENERGY>
51.6412

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.88

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18122064462137980846
10989021 7 18408036304046402038
1100329 8 18267869389106451105
12251169 10 18196096529935584112
12423570 1 8385132452567052805
12506688 2 18192716858899108667
13140716 1 18412830152968053745
13538477 17 18341906138291656596
14178342 30 18124871266469070482
14617773 55 18272378567811644065
14787075 74 17690850381069012566
14965852 173 18268430127388714818
15001771 113 18410012117593260860
15099037 8 18410572855875713242
15375462 189 18197505236470073459
15375462 478 18342731910347380566
15442244 35 18338237042715531186
16945 1 18124043333817631620
19591789 44 17183915107854906686
200 152 18341038658140415415
20510252 161 18272927194186179546
21267235 1 18410017623805027711
21501502 16 18411427176547781604
21634736 98 18410016559048446094
21731228 192 17481157704046727377
22112679 90 18130799961856782289
221490 88 18187650253415293586
23184049 29 18340771455429511596
2334 1 18411985801041803061
23388829 49 18412265046935917692
23402539 116 18058995203974780119
23419403 2 16463244325828565989
23463225 33 18410576188511872198
23526113 38 17969777669538197155
23557571 272 17703512103819440518
23559900 14 18409718561327038874
25147074 1 18340499892995006212
2748010 2 18411974775860786860
312423 11 18337968817660200750
34934 24 17985823971897739493
394222 165 17100297163064636032
5104073 3 18197766710359535818
537710 114 18267024040721108789
6992083 37 18122069693603572992
7364860 26 18338514244368490068
7471813 234 18129642197460801527
81228 2 18268433421396554707

> <PUBCHEM_SHAPE_MULTIPOLES>
357.45
6.16
3.08
0.98
1.79
0.91
0.13
-4.08
0.08
0.32
0.34
-0.32
0.38
-1.34

> <PUBCHEM_SHAPE_SELFOVERLAP>
768.218

> <PUBCHEM_SHAPE_VOLUME>
198

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$