21935875
  -OEChem-10101914433D

 31 31  0     0  0  0  0  0  0999 V2000
    1.9241    0.8279   -0.0252 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8628   -1.2245   -0.0183 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5427    1.0148    0.0258 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6590   -0.6694    0.0654 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6445   -1.7151    0.0124 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5867   -0.4361    0.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1790   -1.1393    1.3097 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1830   -1.2244   -1.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5567    0.8019   -0.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0763   -0.1183    0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2325    0.7477   -0.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1421    0.8294    1.1808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1391    0.7472   -1.2339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5366    0.8023    1.1799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5336    0.7201   -1.2347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7234    0.7185   -0.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3007   -0.6826    0.0175 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1419   -1.4890    1.3005 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3171   -0.4888    2.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7981   -2.0291    1.4758 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7949   -2.1285   -1.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3295   -0.6356   -2.1368 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1436   -1.5665   -1.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3844    0.8960    2.1285 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3897    0.7493   -2.1827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0694    0.8274    2.1269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0640    0.6807   -2.1825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1057    1.2149   -0.9295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1059    1.2750    0.8348 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8165   -0.9951   -0.0232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0323   -1.5761    0.0951 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 30  1  0  0  0  0
  3 10  2  0  0  0  0
  4 17  1  0  0  0  0
  4 31  1  0  0  0  0
  5 17  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 14  1  0  0  0  0
 12 24  1  0  0  0  0
 13 15  2  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 17  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21935875

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
45
38
44
5
56
42
32
10
41
46
59
6
29
55
57
58
9
7
25
11
53
63
12
34
37
51
20
26
23
52
50
2
31
4
21
60
43
17
13
33
35
16
27
62
54
3
8
15
18
22
19
61
14
24
30
40
48
49
36
39
47
28

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.36
10 0.66
11 -0.14
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 0.2
17 0.66
2 -0.65
24 0.15
25 0.15
26 0.15
27 0.15
3 -0.57
30 0.5
31 0.5
4 -0.65
5 -0.57
6 0.34
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
3 2 3 10 anion
3 4 5 17 anion
3 6 7 8 hydrophobe
6 9 11 12 13 14 15 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>
014EB70300000001

> <PUBCHEM_MMFF94_ENERGY>
53.5175

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.802

> <PUBCHEM_SHAPE_FINGERPRINT>
10354089 29 13183021830225565623
10366900 7 16917064464801610891
106641 1 15626213672002923183
11401426 45 15936407861986489525
11769659 78 18408317796408671113
11796584 16 18411699898866803527
11806522 49 18335140920628929400
12119455 92 8070032155357690953
12251169 10 15482667987768317801
124424 183 17846775205308108161
12670546 177 14924234862716520651
12815109 37 17894347791490641775
13288520 33 18408324376229996863
13675066 3 17274819125587869669
14252887 29 18059863843787880990
14576447 43 17822288011362125603
14787075 74 17988358277490842127
14911166 2 15502376742460314397
14943859 89 8790882982254869717
14993402 34 13984665836699438820
15209294 21 12751246895722040731
15295992 7 10519689103546270926
15309172 13 15267340699883927341
15375462 189 17060613374276697350
17349148 13 16008746888220162800
17834072 33 18411140263863087852
187816 3 15647053763692567109
192875 21 15430039846519682718
200 152 18187082845085099145
20279233 1 17240490190925718456
20645477 56 8286198358003479193
20871999 31 17240754065595734293
21119208 17 13118003296627602748
21256008 23 16917067767457212809
21256008 61 17894911853877678405
212847 35 8430315736222622686
21503847 285 13183018536107177050
21637258 2 18339912779908836583
22485316 2 18186798050272670549
23402539 116 16298381331977564492
23402655 69 16878496831130798837
23557571 272 18040997293575702668
23559900 14 17986676961156241886
26918003 58 18202562856665962473
2748010 2 15504372446206585877
2871803 45 17749385949233318010
3268164 11 16443337650780481879
351380 180 9439403527825373851
4175511 318 12829493649212990345
4325135 7 18334579079140983212
465052 167 17845938536861962343
5104073 3 17273980134350751370
57005193 9 15357696388059003944
69090 78 17385724698907541856
76465 3 17822280233276481922
83771 10 18260827098834852197

> <PUBCHEM_SHAPE_MULTIPOLES>
320.51
9.7
1.37
1.17
2.23
0.34
0
3.32
0.15
0.12
0.01
-0.14
-0.04
0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
666.632

> <PUBCHEM_SHAPE_VOLUME>
181.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$