4781
 OpenBabel05082101303D

 43 45  0  0  0  0  0  0  0  0999 V2000
   -1.8314    2.1610    0.0140 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2625   -2.1549   -1.8039 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0206    0.6752   -0.1678 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1610   -0.6606   -0.6163 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0205    0.0171   -1.0758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2456   -0.4738   -0.3258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3088    1.1028   -0.3034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0081   -1.0876   -1.2652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2866    0.6341   -0.1679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5326    0.1267    0.5579 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1071    1.5876   -0.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1313   -1.5793   -0.1125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2024   -0.3546    1.9617 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5030    1.9877    1.2719 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1855   -2.0010   -0.9258 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7791    2.0832   -1.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0301   -2.0588    1.1953 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5646    2.8786    1.4296 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1336   -2.8980   -0.4338 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8408    2.9740   -0.9686 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9783   -2.9557    1.6873 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2334    3.3717    0.3095 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0301   -3.3753    0.8727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2790    0.4089   -2.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9292   -0.8471    0.6552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6918   -1.3242   -0.8563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9128    1.4797    0.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5776    1.0149   -1.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0043   -0.6828   -0.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2618    0.9428    0.6206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6277    0.3929    2.5175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6418   -1.2937    1.9512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1290   -0.5428    2.5145 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9892    1.6086    2.1517 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2762   -1.6344   -1.9452 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4821    1.7808   -2.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2146   -1.7394    1.8394 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8706    3.1880    2.4247 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9528   -3.2245   -1.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3619    3.3579   -1.8407 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8978   -3.3274    2.7047 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0602    4.0652    0.4324 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7685   -4.0736    1.2559 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3 11  1  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 24  1  0  0  0  0
  6  9  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 13  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 14  2  0  0  0  0
 11 16  1  0  0  0  0
 12 15  2  0  0  0  0
 12 17  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 18  1  0  0  0  0
 14 34  1  0  0  0  0
 15 19  1  0  0  0  0
 15 35  1  0  0  0  0
 16 20  2  0  0  0  0
 16 36  1  0  0  0  0
 17 21  2  0  0  0  0
 17 37  1  0  0  0  0
 18 22  2  0  0  0  0
 18 38  1  0  0  0  0
 19 23  2  0  0  0  0
 19 39  1  0  0  0  0
 20 22  1  0  0  0  0
 20 40  1  0  0  0  0
 21 23  1  0  0  0  0
 21 41  1  0  0  0  0
 22 42  1  0  0  0  0
 23 43  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
4781

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
17
18
2
5
16
7
8
3
14
10
4
9
13
15
12
11

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.57
11 0.12
12 0.12
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 -0.15
21 -0.15
22 -0.15
23 -0.15
3 -0.18
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.18
40 0.15
41 0.15
42 0.15
43 0.15
5 0.12
7 0.57
8 0.57

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 13 hydrophobe
1 2 acceptor
1 5 anion
5 3 4 5 7 8 rings
6 11 14 16 18 20 22 rings
6 12 15 17 19 21 23 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
23

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
000012AD00000011

>  <PUBCHEM_MMFF94_ENERGY>
98.222

>  <PUBCHEM_FEATURE_SELFOVERLAP>
35.522

>  <PUBCHEM_SHAPE_FINGERPRINT>
10006869 2 18059020489086152753
10162869 55 17408519543113731129
10382601 240 18341055206812917421
107951 10 17975996554623288076
11578080 2 17605540072850088484
12156800 1 15648768005573364362
12160290 23 17182476929576540142
12422481 6 17908661169895470354
12592029 89 18408887364696088984
12644460 14 18413395336631477387
12788726 201 16821336305083404675
13140716 1 18266730475606469776
133893 2 18048841282526928318
13533116 47 18410579492370436187
13540713 5 18059280063802529623
13878862 14 18339346471914021653
14178342 30 17982437497764708509
14787075 74 18116168687764653126
14790565 3 17905333175536994365
14955137 171 18057054505558319542
15475509 35 17895208662441868867
1813 80 18128255575653903295
18785283 64 18187928421409279952
20028762 73 17404029613638496351
20600515 1 17691410706882247452
20691752 17 18042675281764076212
20739085 24 18129103307887980322
21029758 27 18194398892387752782
21033648 29 16913101674819210211
21041028 32 18198904703886337761
21120745 212 17620211840543041678
21421861 104 18411980243417653232
23366157 5 18334005099231393902
23419403 2 17680183812846995530
23558518 356 17334206231296011357
23559900 14 17603873265347263439
23728640 28 17472391715067033736
25147074 1 18059560443499204815
2748010 2 17837461100042306756
283562 15 17478314796653395543
3411729 13 18341619243445792721
350125 39 18341619166068303469
394222 165 18272377515686860801
43471831 8 18122608707419228878
458136 41 18336269062471894229
58807428 26 18195232537229689480
5895379 119 16842504253697896465
59444896 2 14038778228441073655
6442390 28 17975988870436047977
6786 2 17973175203438855082
7364860 26 18342733014143335068
81228 2 17261865555989451652
90316 7 17689986839455834082
9841814 1 18338519625377274203

>  <PUBCHEM_SHAPE_MULTIPOLES>
451.63
7.83
4.66
1.59
13.45
0.16
0.32
-0.61
2.76
-7.94
0.9
0.21
0.41
-0.27

>  <PUBCHEM_SHAPE_SELFOVERLAP>
963.117

>  <PUBCHEM_SHAPE_VOLUME>
249.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
