122324
  -OEChem-04252408133D

 37 39  0     1  0  0  0  0  0999 V2000
   -0.7087    1.3208    0.0040 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1612   -2.7520    0.5139 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7797   -1.9438    0.2404 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3472    4.0378    0.1153 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9806    0.0089   -0.4981 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5657    1.8243   -0.4323 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0325   -0.9726    0.1950 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3977   -0.5248    0.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6923    0.8251   -0.2322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4295   -0.3374   -0.2349 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7726    3.1340    0.3266 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4371   -1.4495    0.2122 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0345    1.2053   -0.3854 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7649   -1.0495    0.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0629    0.2752   -0.2248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1091   -1.2002   -1.0957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0883    0.2060    0.8686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4452   -1.5192   -0.8533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4244   -0.1129    1.1111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1028   -0.9755    0.2501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8165    0.0179   -1.5850 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4878    2.0315   -1.5085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1751   -1.9743   -0.2279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2483   -1.0229    1.2703 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6890    3.6416    0.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8583    2.9361    1.4021 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2978    2.2280   -0.6402 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0932    0.6001   -0.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6069   -1.6316   -1.9576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5804    0.8707    1.5620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2256    4.8706    0.6898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2099    3.5956    0.4303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9734   -2.1914   -1.5232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9360    0.3079    1.9718 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0018   -3.2352    0.5945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1429   -1.2245    0.4394 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6286   -1.4870    0.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2 12  1  0  0  0  0
  2 35  1  0  0  0  0
  3 14  1  0  0  0  0
  3 37  1  0  0  0  0
  4 11  1  0  0  0  0
  4 31  1  0  0  0  0
  4 32  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 21  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 16  2  0  0  0  0
 10 17  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 13 27  1  0  0  0  0
 14 15  1  0  0  0  0
 15 28  1  0  0  0  0
 16 18  1  0  0  0  0
 16 29  1  0  0  0  0
 17 19  2  0  0  0  0
 17 30  1  0  0  0  0
 18 20  2  0  0  0  0
 18 33  1  0  0  0  0
 19 20  1  0  0  0  0
 19 34  1  0  0  0  0
 20 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
122324

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.56
10 -0.14
11 0.27
12 0.08
13 -0.15
14 0.08
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.53
20 -0.15
27 0.15
28 0.15
29 0.15
3 -0.53
30 0.15
31 0.36
32 0.36
33 0.15
34 0.15
35 0.45
36 0.15
37 0.45
4 -0.99
5 0.42
6 0.42
7 0.14
8 -0.14
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 donor
1 3 donor
1 4 cation
1 4 donor
6 1 5 6 7 8 9 rings
6 10 16 17 18 19 20 rings
6 8 9 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
19

> <PUBCHEM_CONFORMER_ID>
0001DDD400000001

> <PUBCHEM_MMFF94_ENERGY>
53.2515

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.624

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18337672031051051356
11471102 20 18334857259439888742
11578080 2 17844502505651318193
12107183 9 17693948397305160331
12236239 1 18202567302421597339
12553582 1 18411412908286785174
13009979 54 17917162666509844657
13134695 92 18337953492905886325
13140716 1 17977100485366378496
13533116 47 18266742583673515787
13544653 18 18333171656553736661
138480 1 18339079405560792273
13862211 1 18335416851214778922
13965767 371 17339597828539046529
14178342 30 17975963273153793490
14787075 74 18260552255440386914
14790565 3 17905051700544621860
15042514 8 18050851018242286456
15196674 1 18409167688447250436
15375462 189 18411419518341479075
17357779 13 17967799570810313245
1813 80 18271255953438511351
18222031 100 18342164579432488543
18785283 64 17827642765980692085
200 152 18408038498453183638
20645477 70 18114457963313918007
20671657 1 18124879207700063797
21041028 32 18409733919771776437
21250096 35 18410571786291777911
21267235 1 18410301293557460358
21478907 32 18265612083138897644
21641784 216 17968676938250862916
221490 88 18119250816235965859
2255824 54 18195811992578866453
22950370 63 18412269423634303422
23402539 116 18342172237311633038
23558518 356 17901395493721532026
23559900 14 18266732662172156411
23598291 2 17915453011775362037
2871803 45 18186516583907253286
3091708 16 9066556952760890656
314194 84 18409451418424658099
345986 75 18263351512880701450
352729 6 17692807086649483652
46194498 28 17386563708247917535
474 4 17979913040621779785
5104073 3 18410573967982262281
602551 16 15984815003966306423
6443956 14 18408884061586786965
7164475 11 18337113341911163108
7364860 26 18196368336740698045
7471813 234 18059283370758587373
83771 10 18409446972890341919
84936 182 17626387088381006073
9981440 41 17116622797333586761

> <PUBCHEM_SHAPE_MULTIPOLES>
389
9.23
3.04
0.87
5.18
2.91
0.01
-5.58
-0.47
-2.08
-0.25
0.72
-0.11
-0.87

> <PUBCHEM_SHAPE_SELFOVERLAP>
847.046

> <PUBCHEM_SHAPE_VOLUME>
210.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$