213144
  -OEChem-06042102403D

 37 36  0     1  0  0  0  0  0999 V2000
   -0.2196   -0.2741   -0.0131 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7441    0.4231    1.5721 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0432    3.7997   -0.2427 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.1312    2.0576   -1.4025 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2977   -1.5542   -0.1297 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.1571   -0.0503    0.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8423    0.2965    0.7521 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2505   -2.2396    1.2284 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1567   -2.0670   -0.9966 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6260   -1.8601   -0.8064 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6115    1.7994    0.9196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4720   -0.1366    0.5189 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5905    2.6254   -0.3744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4739   -0.7904   -0.4053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8976   -0.6988    0.1381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8995   -1.3305   -0.8145 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2172    0.3910   -0.9456 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0157    0.2975    0.6425 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8274   -0.1371    1.7587 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2429   -2.1862    1.6475 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5140   -3.2923    1.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9800   -1.7604    1.8880 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5019   -2.9940   -1.4706 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2981   -2.3561   -0.3863 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9365   -1.3506   -1.7938 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6322   -1.3770   -1.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4315   -1.4662   -0.1795 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7259   -2.9445   -0.9131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2966    2.0631    1.4642 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4349    2.1862    1.5369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4148   -0.2898   -1.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1946   -1.8426   -0.5273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9582   -1.1976    1.1128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1689    0.3509    0.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9118   -1.2546   -0.4051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8876   -0.8274   -1.7866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6756   -2.3902   -0.9729 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 12  1  0  0  0  0
  2 12  2  0  0  0  0
  3 13  1  0  0  0  0
  4 13  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 11  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 13  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 16  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
M  CHG  2   3  -1   5   1
M  END
> <PUBCHEM_COMPOUND_CID>
213144

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
29
32
33
4
28
39
30
37
27
14
6
16
21
40
25
11
35
19
8
7
15
17
13
5
26
36
38
24
31
9
20
34
23
12
18
22
10
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.43
10 0.5
11 -0.11
12 0.66
13 0.91
14 0.06
2 -0.57
3 -0.9
4 -0.9
5 -1.01
6 0.5
7 0.28
8 0.5
9 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 16 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 cation
3 3 4 13 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
0003409800000001

> <PUBCHEM_MMFF94_ENERGY>
44.1247

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.502

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18048880985199324468
116883 192 18267862787978970477
11806522 49 18131069359111240938
12138202 97 17400926302171299150
12553582 1 18263935353603094595
13083527 12 18262219046596720874
14817 1 15589706333706354120
15477762 27 18340203085243342763
15502722 9 18192712478295957455
15757776 16 18410292488932571362
15906896 17 17323249116666873008
16945 1 18265348367846947784
17041 50 18334847295643289317
17134986 127 17760086615470146077
17539 30 18050001091258432644
18186145 218 17822002156156809907
20339313 130 18410015437887752387
20361792 2 18410577240874136499
20388580 30 18272371996749187999
20645477 70 18267015236608149919
20671657 1 18267308810180270207
20671657 53 18411132507421300043
20708731 107 18337955713445747445
20711985 344 17974576788400291602
21296965 67 18339920424660330187
21339142 126 17978239257363975706
21524375 3 17251450376208508409
22112679 90 18053696631396410296
2255824 54 18339642364314690047
23402539 116 18264214608408734382
23419403 2 17841674535758167689
23526113 38 17967248698067460147
23532345 88 18270108145504923863
23557571 272 18265048033974665318
23598291 2 18271540731672431169
257057 1 18265044739333751410
2748010 2 18268691853894892752
3060560 45 18193556902915191156
5281201 14 18262225712644310151
6049 1 17604438508929343291
6992083 37 18056217777578918993
7364860 26 18268148832568619337
81228 2 17976549312149849552
81539 233 18046340014022563581

> <PUBCHEM_SHAPE_MULTIPOLES>
300.81
6.07
3.4
1.2
7.66
3.18
-0.12
-5.58
1.18
-2.56
0.73
-0.13
-0.05
-0.32

> <PUBCHEM_SHAPE_SELFOVERLAP>
573.701

> <PUBCHEM_SHAPE_VOLUME>
185.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
