121935
  -OEChem-06042102383D

 75 78  0     1  0  0  0  0  0999 V2000
   -2.9663    2.7669   -0.3304 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7265   -1.3411    0.6671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6819    0.9468   -0.0386 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0244   -0.0234   -1.0064 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5454    0.1563   -1.0415 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1251   -0.0408    0.3895 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1508    0.5357   -0.3035 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1731    0.6383    1.3765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7633    0.1222   -2.3049 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6918    0.1733    0.4137 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3568    0.7740    1.4666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2114    0.3639   -1.8397 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1888   -0.8427   -2.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2264    1.4705    0.2307 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4527    2.4431   -0.3670 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3574   -0.5316   -0.7766 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2462   -0.4304    1.7387 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6663   -0.9860   -1.8363 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0556    1.6760    0.3436 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8567   -0.7138   -0.7201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6457    1.0580   -0.2201 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7691   -0.5449    1.7898 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3040   -1.3346    0.6004 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1166    1.6011    1.7537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1235   -0.3090    0.2830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5679   -0.5784   -0.1586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1734   -1.9052    0.3388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1546   -2.0192    1.8629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5067   -3.1252   -0.2967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1598   -1.0529   -0.6545 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7849    1.1637   -1.3993 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9436   -1.0983    0.6426 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4534   -0.3820    1.6678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5917    1.3051    2.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6904   -0.7726   -2.9313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4055    0.9719   -2.8971 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6112    1.8358    1.3989 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6669    0.4479    2.4659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6104    1.2427   -2.3578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8475   -0.4879   -2.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9887   -0.5194   -3.0435 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7387   -1.8368   -1.9023 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6151    2.6780   -0.4244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8557    2.7425   -1.3394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8316    3.1046    0.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8287   -1.4357    1.8870 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9195    0.1685    2.5973 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1913   -1.4967   -2.6401 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7397    2.2113    1.2449 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.8396    0.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5927    2.1666   -0.5187 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2182   -1.3406   -1.5457 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3521    0.2545   -0.8648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7234    1.0961   -1.3139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3523    1.8266    0.1243 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2307    0.4498    1.8233 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0727   -1.0366    2.7224 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9613   -2.3745    0.6658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9554    0.6380    2.2475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3517    2.3203    2.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0484    2.0156    2.1596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6214    3.3868    0.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4724   -1.0981   -0.1048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0585   -0.3331    1.3749 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0528   -1.8509   -0.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6212   -0.5511   -1.2546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2032    0.2422    0.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2251   -1.9103    0.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5960   -1.1312    2.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7373   -2.8883    2.1873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1390   -2.1434    2.2518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4647   -3.2298    0.0218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0342   -4.0427   -0.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5241   -3.0536   -1.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 63  1  0  0  0  0
  2 23  1  0  0  0  0
  2 66  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 30  1  0  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 31  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 32  1  0  0  0  0
  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
  7 33  1  0  0  0  0
  8 11  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 12  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 19  1  0  0  0  0
 11 38  1  0  0  0  0
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 12 41  1  0  0  0  0
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 14 21  1  0  0  0  0
 14 24  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 18  2  0  0  0  0
 16 20  1  0  0  0  0
 17 22  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 18 49  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 20 23  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 21 25  1  0  0  0  0
 21 55  1  0  0  0  0
 21 56  1  0  0  0  0
 22 23  1  0  0  0  0
 22 57  1  0  0  0  0
 22 58  1  0  0  0  0
 23 59  1  0  0  0  0
 24 60  1  0  0  0  0
 24 61  1  0  0  0  0
 24 62  1  0  0  0  0
 25 26  1  0  0  0  0
 25 64  1  0  0  0  0
 25 65  1  0  0  0  0
 26 27  1  0  0  0  0
 26 67  1  0  0  0  0
 26 68  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 69  1  0  0  0  0
 28 70  1  0  0  0  0
 28 71  1  0  0  0  0
 28 72  1  0  0  0  0
 29 73  1  0  0  0  0
 29 74  1  0  0  0  0
 29 75  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
121935

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.68
10 0.14
13 0.14
14 0.28
16 -0.28
18 -0.29
2 -0.68
20 0.14
23 0.28
49 0.15
63 0.4
66 0.4

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
3 27 28 29 hydrophobe
4 21 25 26 27 hydrophobe
5 3 4 7 9 12 rings
6 10 16 17 20 22 23 rings
6 3 4 5 6 8 11 rings
6 5 6 10 13 16 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <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>
0001DC4F00000001

> <PUBCHEM_MMFF94_ENERGY>
94.7334

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.9

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17632852044926542034
10190206 1 12252171953525380111
10693767 8 15791999061583101482
10906281 52 13973678481707365376
11135609 12 18060419135925623742
11135926 11 15068623751841410665
11456790 92 14692569897496480850
11646440 116 16486971795667446194
12011746 2 13334743401557012716
12035758 1 17418371402386031031
12166972 35 17603305963948880541
12236239 1 17458067032134437012
12422481 6 17418099849574831583
13073987 5 17059780996671723970
13140716 1 16557601197025880512
13540713 4 16771846355321487093
13782708 43 18411702058375419379
14068700 675 18261113006755908445
14251764 18 14333118689703327017
14849402 71 14979661256399006339
14931854 50 12829487005125417176
15183329 4 13695861533180045711
15188451 53 18334011705408196111
15238133 3 11743835850456213014
16728433 281 8069763917492422679
17349148 13 16950572021676215884
18222031 100 16008746909732091556
18608769 82 17988924504641740110
19611394 137 18060136574063646771
200 152 16153430510722490085
20028762 73 17240479191599279314
20105231 36 16773806887664299262
2026 5 17096920262524751818
21267235 1 17060347288626699140
21424621 283 10663826282344876703
21521239 73 15863788413174806283
21623969 137 17418377986597341151
21637258 2 18186517718020939863
21756936 100 13110958730778010213
21781051 124 17989218061904767158
22149856 69 17417830447498209651
2215653 11 14273458067614207164
22224240 67 16128657453698565127
23522609 53 17315099686985605532
23569914 152 13193663921750996795
23569943 247 17611742311418244130
23576562 1 12902129624832651315
2747138 104 17775290456131659840
2838139 119 11386633162245960683
3004659 81 13767933420436689548
3009799 131 13334735738944940669
3178227 256 16988843895467132634
335352 9 14562820914946402621
3545911 37 16917060032859390348
3633792 109 15791730793298444580
392239 28 16486969631283464505
397830 11 18272079552209654433
4340502 62 16917349234012787766
465052 167 18341612637495889112
5104073 3 16127792154673915238
5385378 56 15195575580312921030
59682541 35 17703502276802535266
6086070 43 17458897163271555413
6328613 192 9511466628021937787
999808 66 18131632279326912703

> <PUBCHEM_SHAPE_MULTIPOLES>
585.07
18.8
2.24
1.95
8.86
0.04
-0.16
15
7.48
3.6
0.21
-0.7
0.32
0.9

> <PUBCHEM_SHAPE_SELFOVERLAP>
1218.225

> <PUBCHEM_SHAPE_VOLUME>
332.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
