71464241
  -OEChem-04252409493D

 31 33  0     1  0  0  0  0  0999 V2000
    3.5042    2.1130    0.6079 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5573   -0.7864   -0.2777 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4210    1.9848   -0.3517 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2464   -0.2008   -0.5345 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4312    1.2146   -1.0963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6060   -0.2004    0.7347 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6497   -0.0163    0.0515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0729   -0.1248    0.4151 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8874   -2.1097   -0.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5986    1.4275    0.1378 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6969   -0.8901    0.2749 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2179   -2.2060    0.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6995    1.1163    0.3030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8074   -1.2962    0.2309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0608    1.1861    0.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1686   -1.2264   -0.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7953    0.0148   -0.1776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2202   -0.8259   -1.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8192    1.1486   -2.1209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4915    1.7949   -1.1441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3246    0.6197    1.4085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4298   -1.1145    1.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3205    2.9947   -0.3213 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1594   -2.8703   -0.5502 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7013   -0.6114    0.5630 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7819   -3.1247    0.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1463    2.0381    0.4604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3303   -2.2692    0.3132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5497    2.1524   -0.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7406   -2.1384   -0.2095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8554    0.0690   -0.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2  9  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 23  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 18  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 12  2  0  0  0  0
  9 24  1  0  0  0  0
 11 12  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 15  1  0  0  0  0
 13 27  1  0  0  0  0
 14 16  2  0  0  0  0
 14 28  1  0  0  0  0
 15 17  2  0  0  0  0
 15 29  1  0  0  0  0
 16 17  1  0  0  0  0
 16 30  1  0  0  0  0
 17 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71464241

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
8
9
11
7
1
12
10
5
3
6
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.57
10 0.71
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
2 0.05
23 0.37
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.73
30 0.15
31 0.15
4 0.26
5 0.3
6 0.14
7 -0.24
8 -0.14
9 -0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0442753100000002

> <PUBCHEM_MMFF94_ENERGY>
31.3329

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.548

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18409728456768424825
10616163 171 18268433623413498735
10922523 26 18259987054918918917
10980938 120 18410858793360556004
11370993 70 18411132571597896195
11405975 8 18411422770037787507
11471102 20 18410011026924606436
116883 192 18263927626977794044
12251169 10 18342453721025984342
12346645 6 18410574024296864788
13167823 11 18343580742162033831
13296908 3 18113908164745542475
13533116 47 18413107256295953635
13675066 3 18113344102706762857
14251717 144 18410011035356636190
14289901 80 18272086128036498091
14790565 3 18046916149864149076
14866123 147 16612518113187709731
15196674 1 18410293614524745457
15375462 478 18060135392900102037
15375462 6 18412826914678906161
15442244 35 18267307538595715281
15501101 241 18333733503043545356
15536298 74 18411419518315066281
15848700 24 18188208702258423406
15848702 151 18338796711087163103
17492 89 18411420639629533095
18186145 218 17821726122497526819
19050596 39 18343586239677630379
19591789 44 16179052116641274801
200 152 18202278096324191463
20645477 70 18412826876077175591
21065199 12 18409168831235507977
21267235 1 18411147913400425395
21501925 9 18412259523639591098
221490 88 18336837467012922987
2255824 54 18187372034134394254
22854114 111 18342177803525815153
23402539 116 18200022946731603045
23557571 272 15912774856159186337
23559900 14 18270957947222621730
2838139 119 15051163640642373560
33824 294 18408884070466592402
3545911 37 18409452513772771505
4214541 1 18339361868880374433
474 4 18114746056724585373
5104073 3 18410296908812089739
633830 44 16950288399279043861
69090 78 18410571782461203151
7364860 26 18413390942779693714
74978 22 16009325308714200219
77779 3 18411702084577473523
9709674 26 18336552706718624659
9971528 1 18113616785321111349
9981440 41 17686061999562484777

> <PUBCHEM_SHAPE_MULTIPOLES>
334.02
8.63
2.21
0.79
6
0.06
0.05
-0.89
-0.55
-1.86
0.04
-0.05
0.1
0.18

> <PUBCHEM_SHAPE_SELFOVERLAP>
729.03

> <PUBCHEM_SHAPE_VOLUME>
180.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$