5209499
  -OEChem-03262308123D

 41 45  0     1  0  0  0  0  0999 V2000
    1.1651    1.7678    0.4333 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2725    3.6821    0.5208 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9864    0.8314    0.3636 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3457   -2.0372    0.6990 N   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6885    0.3281    0.1422 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7804   -0.1287   -0.7497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9035   -1.6411   -0.6752 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1096    1.6967   -0.2143 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1651    0.0659    1.5856 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5848   -0.3786   -0.0972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5420   -2.3725   -1.0289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5368   -1.4293    1.7814 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143   -1.6616   -0.5798 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6358    0.4832    0.1785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5815    0.7781   -1.3360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2854    2.6548   -0.1485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4526    2.2742   -1.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0188   -2.1318   -0.6917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7720   -1.7732    0.9052 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9281    0.0314    0.0933 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1116   -1.2972   -0.3371 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2908    0.2574    0.2434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6468   -2.0040   -1.3968 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1409    1.7623   -1.2932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0447    0.6833    1.8111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3981    0.3380    2.3218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4890   -2.4576   -2.1226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5517   -3.3935   -0.6278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6137   -2.0141    1.8782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0364   -1.5516    2.7511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4210    0.4452   -1.9390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2928    2.7850   -2.0426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3817    2.6390   -0.6375 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2124   -3.1334   -1.0660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3723   -2.2621    0.1300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0129   -0.7051    0.9070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1019   -2.1965    1.8607 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954   -1.7441   -0.4517 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5044   -0.0324   -0.7909 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4271   -0.5751    0.9418 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0129    1.0329    0.5184 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 14  1  0  0  0  0
  2 16  2  0  0  0  0
  3 20  1  0  0  0  0
  3 22  1  0  0  0  0
  4  7  1  0  0  0  0
  4 12  1  0  0  0  0
  4 19  1  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 15  2  0  0  0  0
  7 11  1  0  0  0  0
  7 23  1  0  0  0  0
  8 16  1  0  0  0  0
  8 24  1  0  0  0  0
  9 12  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 13  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 18  1  0  0  0  0
 14 20  2  0  0  0  0
 15 17  1  0  0  0  0
 15 31  1  0  0  0  0
 16 17  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 21  2  0  0  0  0
 18 34  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 20 21  1  0  0  0  0
 21 38  1  0  0  0  0
 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5209499

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
5
1
4
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.36
10 -0.14
11 0.14
12 0.27
13 -0.14
14 0.08
15 -0.29
16 0.45
17 0.2
18 -0.15
19 0.27
2 -0.57
20 0.08
21 -0.15
22 0.28
3 -0.36
31 0.15
34 0.15
38 0.15
4 -0.81
5 0.28
6 -0.28
7 0.41
8 0.34

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 cation
5 1 5 8 10 14 rings
6 10 13 14 18 20 21 rings
6 4 5 6 7 9 12 rings
6 5 6 7 10 11 13 rings
6 5 6 8 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
5

> <PUBCHEM_CONFORMER_ID>
004F7D9B00000002

> <PUBCHEM_MMFF94_ENERGY>
95.2498

> <PUBCHEM_FEATURE_SELFOVERLAP>
47.628

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17763732588044838062
10863032 1 18115298969281498094
10948715 1 18049718521107311381
10967382 1 18125434207573977324
12035758 1 18335710455384154217
12403814 3 18340487867118122114
12423570 1 15672902530584878351
12553582 1 18195809785113226494
12730499 353 17322953340209534125
12788726 201 18260540134773678795
13027679 85 18270115858849618229
13140716 1 17981606284317671858
13583140 156 17023471833010266152
14142880 1 18130797741237293481
14223421 5 18340774749827916966
14790565 3 17399250028039581917
14817 1 12731199921056513659
16945 1 18055053386043118557
17357779 13 18337380647574460695
20510252 161 18335421261618151619
20600515 1 17532389723468756799
21524375 3 17758116990685953693
22182313 1 18271252629619452182
22907989 373 18336565840475207460
2306618 200 18130786771959293602
2334 1 17908131432470668692
23419403 2 16339444973012813275
23493267 7 18187636986477185122
23557571 272 18334864922004436254
23558518 356 18194121802615031021
23559900 14 18195518191879673842
25 1 17546169597339965501
2748010 2 18270686359492741646
3380486 145 18338530723942071499
5104073 3 18339634552533784746
5845 1 8562952804746599361
81228 2 18042426680329963721
9709674 26 18269552737377086662
9981440 41 18267568140332281978

> <PUBCHEM_SHAPE_MULTIPOLES>
430.16
5.93
3.19
1.24
7.39
1.56
0.24
-0.31
0.46
-2.19
-0.15
-0.89
-0.32
1.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
975.813

> <PUBCHEM_SHAPE_VOLUME>
225.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$