13851765
  -OEChem-04232422473D

 38 41  0     1  0  0  0  0  0999 V2000
   -0.1306   -1.8983   -1.3832 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4095   -1.4015   -1.2105 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1080    0.7800   -0.2706 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3566    3.0045   -0.2449 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6355    0.3607    0.4373 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0113    2.2620    1.2420 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2502   -3.1891    1.0126 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0899   -1.7706   -0.6932 N   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3591    0.9726   -0.1027 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1606   -1.7419    0.8154 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0196   -2.5404    1.3248 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1276   -1.1967   -0.6039 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1818   -2.7450    0.3964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8021    0.3294   -0.7031 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6695    0.6072   -0.4138 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5758   -0.4756   -0.4126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8053    1.1501    0.1277 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1541    1.9019   -0.1799 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9302   -0.2487   -0.1284 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5061    2.1155    0.0926 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3914    1.0419    0.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8000    1.2685    0.4068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1464    1.4134    0.3669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7579   -1.1760    1.5141 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2834   -2.4852    2.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1992   -3.6710    0.1158 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1257   -2.6591    0.9465 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1615   -3.7583   -0.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9429    0.6162   -1.7569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7271    2.2208   -0.0542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6649    0.9864    1.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5150   -0.7731   -1.9436 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6209   -1.0892   -0.1270 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8630    3.1275    0.2711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1752    2.9265   -1.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1058    2.3114    0.5974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4191    0.2670   -0.8290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2318    1.3387    0.2623 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 12  1  0  0  0  0
  2 12  1  0  0  0  0
  2 32  1  0  0  0  0
  3 17  1  0  0  0  0
  3 23  1  0  0  0  0
  4 18  1  0  0  0  0
  4 35  1  0  0  0  0
  5 22  2  0  0  0  0
  6 23  2  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 26  1  0  0  0  0
  8 13  1  0  0  0  0
  8 16  1  0  0  0  0
  9 23  1  0  0  0  0
  9 37  1  0  0  0  0
  9 38  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 24  1  0  0  0  0
 11 13  1  0  0  0  0
 11 25  1  0  0  0  0
 12 14  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 14 29  1  0  0  0  0
 15 16  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 19 33  1  0  0  0  0
 20 21  1  0  0  0  0
 20 34  1  0  0  0  0
 21 22  1  0  0  0  0
 22 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
13851765

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
5
4
8
1
7
3
6
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.26
10 -0.04
11 -0.04
12 0.65
13 0.46
14 0.14
15 -0.14
16 0.1
17 0.28
18 0.08
19 -0.15
2 -0.68
20 -0.15
21 0.09
22 0.42
23 0.78
24 0.1
25 0.1
26 0.36
3 -0.43
32 0.4
33 0.15
34 0.15
35 0.45
36 0.06
37 0.37
38 0.37
4 -0.53
5 -0.57
6 -0.57
7 -0.68
8 -0.49
9 -0.8

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 2 acceptor
1 2 donor
1 4 donor
1 5 acceptor
1 6 acceptor
1 7 cation
1 7 donor
1 9 donor
6 1 8 12 14 15 16 rings
6 15 16 18 19 20 21 rings
7 1 7 8 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
6

> <PUBCHEM_CONFORMER_ID>
00D35C7500000005

> <PUBCHEM_MMFF94_ENERGY>
85.3897

> <PUBCHEM_FEATURE_SELFOVERLAP>
56.422

> <PUBCHEM_SHAPE_FINGERPRINT>
10382601 240 18266184919949032409
10493431 412 18410575089042819136
10906281 52 18339934796227863188
10948715 1 18342459226952284315
10967382 1 18410292463151860836
1100329 8 18410293657316780136
11036077 3 18335422344261010066
12592029 89 18334858273004789169
12633257 1 18187351156588428040
12716301 132 17972351587271850902
12788726 201 17904214967736451207
13140716 1 18338233890067513936
13583140 156 15791998000372815708
14022347 108 18336274457731455476
14787075 74 18343861121890493937
14790565 3 18409456868891579356
15295992 7 18059009622111557584
15420108 30 18057036913952952517
16945 1 17906739455271595070
19591789 44 18049726218057853876
20691752 17 18187363190490692567
20739085 24 18044670697642238092
21197605 99 18194977446896578171
21403212 168 18336253549028837856
21421861 104 17828770534245703913
21524375 3 18412825793956257669
22182313 1 18057351507089965774
2334 1 18266458900466326316
23419403 2 17267560167011900118
23558518 356 18049156966965565613
23559900 14 18412549821639580084
2748010 2 18341629143429780454
298252 57 17775282768156193143
335352 9 18411699885955365868
34934 24 18342168921981931157
350125 39 18192719070743943021
404807 14 15547447674193633486
4340502 62 18334021566895597033
474 4 18410573985478836581
5104073 3 18263632035335229488
58807428 26 18335690633835906338
5939293 188 17692251833477832269
9981440 41 16764757034325165032

> <PUBCHEM_SHAPE_MULTIPOLES>
423.17
7.77
3.44
1.02
0.5
1.35
-0.01
-5.92
-1.56
-0.94
-0.83
-0.41
0.44
-0.28

> <PUBCHEM_SHAPE_SELFOVERLAP>
929.975

> <PUBCHEM_SHAPE_VOLUME>
224.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$