58654736
  -OEChem-04262415393D

 35 37  0     1  0  0  0  0  0999 V2000
    2.3801   -0.4604    0.9110 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6902    0.7504   -1.8160 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8699    0.5204    1.7488 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8345    1.2313   -1.2430 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0987   -0.0017    0.1655 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9449    1.9648    0.1277 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7288   -1.5281    0.1313 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1537   -1.1946    0.3575 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2479   -0.9872    0.1921 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7469   -1.3729   -1.2032 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0118   -0.5574   -1.3614 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5406   -0.5293    0.0639 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4720    0.6232    0.3912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2372   -0.2763    0.1485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8665    0.9452    0.1212 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2250    1.3618    0.1550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3293    1.1883    0.0895 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1150    0.1641    0.9158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0733   -1.8416    0.1045 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8754   -1.8542    0.7471 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0042   -1.1964   -1.9872 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0031   -2.4393   -1.2029 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7269   -0.9973   -2.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0290   -1.4822    0.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9679    1.5879    0.2752 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3633    0.5998   -0.2431 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1828    1.8626    0.1740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5094    2.1795    0.5245 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2903    0.6627   -2.6980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0876   -2.3114    0.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7431    0.1227    1.9474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1576    0.4995    0.9746 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4666    1.2666    1.9297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1982   -2.8866   -0.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7879    1.4152   -1.1903 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
  2 11  1  0  0  0  0
  2 29  1  0  0  0  0
  3 13  1  0  0  0  0
  3 33  1  0  0  0  0
  4 17  1  0  0  0  0
  4 35  1  0  0  0  0
  5  9  1  0  0  0  0
  5 14  1  0  0  0  0
  5 16  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  2  0  0  0  0
  7 14  1  0  0  0  0
  7 19  1  0  0  0  0
  7 30  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  2  0  0  0  0
  9 10  1  0  0  0  0
  9 20  1  0  0  0  0
 10 11  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 12  1  0  0  0  0
 11 23  1  0  0  0  0
 12 13  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 15  2  0  0  0  0
 15 17  1  0  0  0  0
 16 27  1  0  0  0  0
 17 18  1  0  0  0  0
 17 28  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
 19 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
58654736

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
24
31
28
3
29
2
19
16
7
23
25
15
27
8
12
6
18
9
13
20
30
21
5
11
14
22
4
17
10
26

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.56
11 0.28
12 0.28
13 0.28
14 -0.07
15 0.05
16 0.04
17 0.46
18 0.25
19 0.44
2 -0.68
27 0.15
29 0.4
3 -0.68
30 0.4
33 0.4
34 0.06
35 0.4
4 -0.68
5 0.05
6 -0.57
7 -0.53
8 -0.7
9 0.54

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 7 donor
3 5 6 16 cation
3 7 8 19 cation
5 1 9 10 11 12 rings
5 5 6 14 15 16 rings
7 7 8 14 15 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
2

> <PUBCHEM_CONFORMER_ID>
037F001000000001

> <PUBCHEM_MMFF94_ENERGY>
39.488

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.017

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 17822009813339713153
11132069 177 18410295795898574963
11578080 2 17387665366995961716
12173636 292 18195533597484071237
12236239 1 17603587422378288938
12403814 3 17530970168268702133
128620 24 18334301967355140422
13214271 11 18272081716735767767
13224815 77 18342463633662576582
13296908 3 18202290186198362831
13675066 3 17894351042612190466
14004511 7 12468357946688923117
15219456 202 17989209230934820278
15375358 24 18201997716052405866
15788980 27 17313103038171928378
16945 1 18340209583602597745
17349148 13 17313106349844992978
17834072 33 14764341656526640650
17980427 23 18261389005364526180
18186145 218 18189910711829943031
192875 21 17022623083037153804
19433438 15 16950566558229597063
200 152 15140678094261748467
20279233 1 18130790040181570158
20510252 161 18129667379017887233
20645477 70 16629966512569548692
21069387 34 15863790590965786162
21079973 296 18413110584315236003
23402539 116 18335133194214846606
23557571 272 18342466945425175158
23559900 14 18340775819369752086
2748010 2 18339918337723020737
296302 2 17418373592740120176
3286 77 15430324645579482006
34934 24 18410848829136630203
4175511 318 17968095275219299565
449060 50 17346882273081672202
474 4 16590014842873134292
5104073 3 18342742866624505842
633830 44 16343435998505759983
7364860 26 18127416871942001825
77492 1 17531253845925416286
81228 2 18266199256581495529
8272917 22 14835858239298866220
9709674 26 17986960635040267718

> <PUBCHEM_SHAPE_MULTIPOLES>
347.61
8.95
1.71
1.21
1.92
0.09
0.23
-0.5
-1.58
-1.06
0.1
1.06
-0.11
0.86

> <PUBCHEM_SHAPE_SELFOVERLAP>
741.448

> <PUBCHEM_SHAPE_VOLUME>
191

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$