69373746
  -OEChem-05062404443D

 29 30  0     1  0  0  0  0  0999 V2000
   -1.0132    2.0060    0.1424 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3397   -2.0508   -0.0939 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2211   -0.9817    0.5878 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4550   -0.4009    0.8824 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4029    1.4445    0.1341 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6072    0.2235   -0.7822 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3984    1.2242    1.2757 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0221    0.8199    0.8109 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5787    0.5568   -1.9124 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1561   -0.9681   -0.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2277    0.8035   -0.0851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7448   -0.4263    0.3722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5151    0.9387   -0.6292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5820   -1.5593    0.2807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3234   -0.1982   -0.7082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8649   -1.4320   -0.2598 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3633    1.7334    0.5808 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0761    2.2963   -0.4759 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6513   -0.0605   -1.2381 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3281    2.1419    1.8733 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7778    0.4514    1.9556 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5568    0.8621   -1.5243 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7382   -0.3140   -2.5579 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1897    1.3709   -2.5329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8798    1.8988   -0.9813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2338   -2.5280    0.6279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3233   -0.1153   -1.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5076   -2.3053   -0.3293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7051   -2.8201    0.3929 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  2 10  1  0  0  0  0
  2 29  1  0  0  0  0
  3 10  2  0  0  0  0
  4  8  2  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 13 25  1  0  0  0  0
 14 16  1  0  0  0  0
 14 26  1  0  0  0  0
 15 16  2  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69373746

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
42
38
54
63
17
62
31
43
9
57
40
23
28
49
56
61
33
19
39
26
37
46
34
22
35
5
67
15
53
27
7
32
6
12
65
14
47
13
48
2
10
4
24
50
55
21
11
52
18
25
66
36
29
30
8
16
20
44
64
59
41
60
51
58
45

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.08
10 0.66
11 0.04
12 0.23
13 -0.15
14 -0.15
15 -0.15
16 -0.15
2 -0.65
25 0.15
26 0.15
27 0.15
28 0.15
29 0.5
3 -0.57
4 -0.57
6 0.06
7 0.18
8 0.2

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
04228F3200000001

> <PUBCHEM_MMFF94_ENERGY>
23.6843

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.651

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18337101276989410379
10465860 71 18262523705432667005
11031198 65 13767921317039618304
11543360 7 17604154829922266181
12032990 46 18338794619749079537
12251169 10 10015582783508308740
12363563 72 17775012271226595652
12553582 1 18271542938958502304
12596599 1 17274552034451716191
12616999 72 18188214298737901622
12670546 177 17822573910054690613
12707595 3 17846784026585261272
13296908 3 18342734169616151145
13675066 3 14836133160582731345
14115302 16 18334014973598629422
14252887 29 16702303451538916080
14289901 80 14549017680193956146
17834072 14 18342164558284342624
17834074 16 18341609347698588011
18186145 218 18343026613791668745
19862831 5 17821444655746747417
200 152 18202842145298571674
20201158 50 18341894065259647074
20279233 1 18341608260787032272
20281475 54 18272095971742779249
20374829 77 18413101762663341483
20523700 14 18334863848072701694
20645476 183 17095517405371182611
20645477 70 17703788171348040157
20671657 53 18060139833975407704
20871999 31 18261115209688983589
22802520 49 18410853274290761649
23402539 116 17967244287368213908
23557571 272 17845369947500508312
23559900 14 18411410735313168152
2748010 2 17325200123342070457
3082319 5 18186810183650220924
3323516 105 18410854408241177427
4921388 177 16732993058674506475
633830 44 16298387941995685789
7808743 9 7997096047698653622
90316 7 13614257996238098779
9709674 26 18411985732454617342
9882013 296 11239991269893480355

> <PUBCHEM_SHAPE_MULTIPOLES>
316.4
8.14
1.92
1.17
0.15
0.11
-0.3
2.57
-2.51
-0.03
0.2
-0.89
-0.22
-0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
653.828

> <PUBCHEM_SHAPE_VOLUME>
182.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$