171148036
  -OEChem-07212422543D

 39 40  0     0  0  0  0  0  0999 V2000
   -0.4260   -2.1650   -0.0398 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6767    1.6781    0.7480 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9704    1.0511   -0.7936 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2813   -1.1315   -1.1089 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6103   -1.5466   -0.4305 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0260   -0.5076    1.4810 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6384    1.3889   -0.8066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0755   -0.0453   -0.5264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3803    1.7512   -0.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9690   -1.0408   -0.8847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3438    0.6602   -0.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6077   -0.5949   -0.4279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0048    0.9963    0.4230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0200    0.0853    0.4287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3060   -1.3076   -0.0300 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3018    0.5145    0.8925 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3569   -0.3322    2.0175 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3565   -0.6066    0.9410 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2398    0.3042    0.5109 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2035   -0.0467   -0.5544 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9688    0.8949   -1.8075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4464    2.0849   -0.5541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4413    1.5058   -1.8800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3316   -0.1465    0.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9815   -0.2810   -1.0960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6586    1.9613    1.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9649    2.6775   -0.4272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9437   -1.1789   -1.9730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2191   -2.0130   -0.4428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8403    2.0169    0.7569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8519   -2.4812   -0.7475 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6197   -1.4343    1.5653 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4524    0.6809    2.4227 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4832   -1.0470    2.8365 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3490   -1.6077    0.5159 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2665    1.3057    0.9269 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5098    1.8404   -1.9004 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6774    0.1110   -1.5236 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4996    0.6627   -2.7683 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2 16  2  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4 20  2  0  0  0  0
  5 12  1  0  0  0  0
  5 15  1  0  0  0  0
  5 31  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 32  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 30  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 17 18  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 18 19  2  3  0  0  0
 18 35  1  0  0  0  0
 19 20  1  0  0  0  0
 19 36  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
171148036

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
24
25
40
14
28
5
31
17
45
36
22
41
26
35
47
20
3
29
19
33
44
46
32
30
15
49
16
27
23
37
34
48
11
21
18
39
42
10
7
13
4
8
12
43
2
9
38
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.57
10 0.14
11 -0.14
12 -0.03
13 -0.15
14 0.03
15 0.62
16 0.62
17 0.44
18 -0.29
19 -0.14
2 -0.57
20 0.71
21 0.28
3 -0.43
30 0.15
31 0.37
32 0.37
35 0.15
36 0.15
4 -0.57
5 -0.54
6 -0.73
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 4 acceptor
1 5 donor
1 6 donor
6 5 11 12 13 14 15 rings
6 7 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_CONFORMER_ID>
0A33830400000001

> <PUBCHEM_MMFF94_ENERGY>
34.2241

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.543

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 12107792925898018222
10554248 39 17825925080163560535
10591671 39 18408319999980348527
11128504 68 18186519899969775746
11578080 2 17680979700915990693
12011746 2 17561084713463494342
12236239 1 17967529064715839226
12390115 104 18059857200238683777
12555020 224 15913325810005127791
12670543 26 18059573563938322271
12788726 201 18200596895711349344
12895836 83 18334013934464600086
12954195 1 17417536813200169201
13533116 47 12967122827119138234
13544592 145 17560793359946094850
13668630 136 15482671294655713996
13685833 64 15339120143766542726
13782708 43 14979095021407097837
14366163 111 18113335310903381288
14528608 73 18186799188565676016
14573314 32 17632854213584424121
14840074 17 17675926490686156852
14931854 50 17845951654093251846
15048467 5 16877941629018680869
15183329 4 18272655619283107152
15188451 53 10952048931592141748
15342168 16 16298111990747896386
15475509 8 18059864930356955017
15575132 122 17895469233337918101
17349148 13 12247678313557279704
17870717 6 17846785117243087063
18222031 100 14549018771859246440
19784866 240 14189577442301872384
19784866 34 16950281819483897594
200 152 14692568827495028363
20567600 75 17203608172693806525
20871999 31 18412265060248035730
21150785 3 18186801404858289671
21267235 1 18272365426224587607
21304303 64 16443352009146692780
21307412 95 17203619202417723806
21637258 2 14261353527377943126
22079108 93 15647058161501623880
2215653 11 17418370294363440532
22224240 67 14273738460570662281
22849339 104 18270969062804329510
2297311 6 18060136548932126545
23175994 123 16773791532786749225
23198884 109 18187366527706654998
23366157 5 17901940842820580947
23402539 116 13542462077546256931
23559900 14 17774431797870229056
23590187 130 18343012286102347273
23590187 198 13039183714795452469
2767999 5 16371008525084729020
2916195 48 14129053712254140413
3004659 81 18339358557840975674
335352 9 18342733032288542549
3472631 163 17968104153001057526
34797466 226 17846213418979802520
351380 3 14117803505511303004
3759504 43 18040152933218098099
392239 28 11386369222692136350
449060 50 15140678051206593747
465052 167 14476961220565626724
543368 44 17748827444555126389
59755656 215 17846493717209125671
960060 61 18059855052464696582

> <PUBCHEM_SHAPE_MULTIPOLES>
398.73
16.36
1.64
1.38
14.15
0.06
-0.15
-4.92
9.26
-0.91
0.2
1.93
0.01
-1.1

> <PUBCHEM_SHAPE_SELFOVERLAP>
832.542

> <PUBCHEM_SHAPE_VOLUME>
222.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
