70585623
  -OEChem-04262402263D

 30 30  0     1  0  0  0  0  0999 V2000
    1.0301   -0.0686   -0.7127 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6852   -0.8441   -1.2778 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3950   -1.3683    0.8412 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0030    3.5805    0.8320 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9485   -2.8484   -0.2842 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2852    2.6764   -0.8080 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6854   -1.5291    0.3555 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2240   -0.7024    0.0678 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7293   -0.9997    0.1067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2645    0.2085   -0.3625 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0082   -1.6756    0.9383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6560    1.5077   -0.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1965   -0.8289   -0.3309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5199   -0.5671    0.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9796    1.7695    0.3148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9116    0.7321    0.3462 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3005    2.6053   -0.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4925   -1.6480    0.0568 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4262    0.3348    0.3552 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3736   -0.9461    1.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5339   -2.0058   -0.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8741   -2.7078    0.5979 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7048   -1.5980    1.9870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8675   -1.8295   -0.5978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3182    2.7730    0.5591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9385    0.9572    0.6221 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5099   -1.7578   -1.5611 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8673   -2.0028    1.4068 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6462    4.3156    0.8063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6123   -3.5703   -0.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2  8  1  0  0  0  0
  2 27  1  0  0  0  0
  3 11  1  0  0  0  0
  3 28  1  0  0  0  0
  4 17  1  0  0  0  0
  4 29  1  0  0  0  0
  5 18  1  0  0  0  0
  5 30  1  0  0  0  0
  6 17  2  0  0  0  0
  7 18  2  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 15  1  0  0  0  0
 12 17  1  0  0  0  0
 13 14  2  0  0  0  0
 13 24  1  0  0  0  0
 14 16  1  0  0  0  0
 14 18  1  0  0  0  0
 15 16  2  0  0  0  0
 15 25  1  0  0  0  0
 16 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70585623

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
16
30
29
15
26
23
25
31
24
33
17
8
27
12
21
32
10
2
19
11
28
20
3
6
18
7
9
14
22
34
4
13
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.36
10 0.08
11 0.28
12 0.09
13 -0.15
14 0.09
15 -0.15
16 -0.15
17 0.63
18 0.63
2 -0.68
24 0.15
25 0.15
26 0.15
27 0.4
28 0.4
29 0.5
3 -0.68
30 0.5
4 -0.65
5 -0.65
6 -0.57
7 -0.57
8 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
3 4 6 17 anion
3 5 7 18 anion
6 10 12 13 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
1

> <PUBCHEM_CONFORMER_ID>
04350D1700000001

> <PUBCHEM_MMFF94_ENERGY>
58.7754

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.032

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18053924188372137234
10989021 7 18339928215883972997
11265709 11 18409730664080837267
11578080 2 17750495395205184348
12553582 1 18411428314429752847
13140716 1 18413107238509709056
14081887 123 18268982095068556114
14420673 8 17475229103608069354
14787075 74 18187926252777706680
15042514 8 18266462005643129203
15375462 189 18113907026283758179
16945 1 18196664994606141757
18186145 218 12324250446752337534
18222031 100 18272933846885085167
200 152 17530964648982752858
20510252 161 17840021840885206456
20600515 1 18198632037893319661
20645477 70 18122058965129020527
20671657 53 18334012826109667863
21339142 51 18337100160239800269
21452121 71 18335711592901738111
21501502 16 18268160910465185009
21650355 55 18339637841455476233
2297311 6 18342466889912724238
2306618 200 17823972334221163284
23366157 5 18116720814041993997
23402539 116 18340758252389145223
23419403 2 18191278641713069613
23557571 272 18058182639196134214
23559900 14 18338226154445785376
2748010 2 18342444950539391573
3071541 250 18340216305026066509
43471831 8 17691120861040598241
5493415 88 18410007762675790253
5902787 121 18410296929696185630
7364860 26 18126008401651637053
81228 2 18124889957681400197
8863177 126 17680444526506543011
90316 7 18265054630749286256

> <PUBCHEM_SHAPE_MULTIPOLES>
329.35
7.88
3.35
0.86
6.47
2.41
-0.04
-7.53
1.58
-1.23
0.32
0.6
0.02
-0.65

> <PUBCHEM_SHAPE_SELFOVERLAP>
686.876

> <PUBCHEM_SHAPE_VOLUME>
186.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$