44381972
  -OEChem-04232408463D

 23 23  0     1  0  0  0  0  0999 V2000
   -3.1261   -0.1821    0.6240 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2312    1.1731   -0.3526 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0185    1.7595    0.1776 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9259   -1.0559    0.0131 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6817   -1.0544   -1.5634 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0398   -0.3667   -0.4541 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1941    0.4256   -0.8918 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0978    0.4877    0.3496 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4936   -1.3335    0.5914 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5017   -0.4814    1.3754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0877    0.5401    0.1368 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4967    0.0880   -0.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0377    1.4309   -1.2616 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7097   -0.0912   -1.7130 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1163    1.4945    0.7839 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0417   -2.1637    0.1121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2524   -1.7660    1.2514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0381    0.0904    2.1410 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2373   -1.0994    1.8998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0225   -0.3830   -2.2500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4885   -1.5838   -1.2363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8193    0.3910    1.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1522    0.9318   -0.5887 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 22  1  0  0  0  0
  2 12  1  0  0  0  0
  2 23  1  0  0  0  0
  3 11  2  0  0  0  0
  4 12  2  0  0  0  0
  5  6  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44381972

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
8
13
12
4
10
3
9
7
6
11
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.65
11 0.66
12 0.66
2 -0.65
20 0.36
21 0.36
22 0.5
23 0.5
3 -0.57
4 -0.57
5 -0.99
6 0.33
8 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 cation
1 5 donor
3 1 3 11 anion
3 2 4 12 anion
5 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
02A5371400000001

> <PUBCHEM_MMFF94_ENERGY>
19.9011

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.783

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 14996289123363714089
10922523 26 18199749137759624390
11062470 55 11527945642777740875
12138202 97 17489868228456297317
12423570 1 15652403128279677741
12716758 59 17632286848399432018
12932764 1 17917990607249986160
13024252 1 11746926616391172195
14325111 11 18333735693134046192
15310529 11 18343585157061041514
15775835 57 18273501177678527409
16945 1 18341604966562803810
18511873 20 18127971906280797770
20645464 45 17749105634272070208
20653085 51 18270977742753210720
20711983 171 18271812276352716749
23235685 24 18040713696821571017
3248919 1 18261945340957222906
369184 2 18202281420164615898
5084963 1 18131064931237010897
528886 8 18407758149074220954

> <PUBCHEM_SHAPE_MULTIPOLES>
218.5
4.25
1.31
1.1
1.54
0.11
-0.18
0.68
-0.01
-0.07
0.09
-0.38
-0.23
-0.3

> <PUBCHEM_SHAPE_SELFOVERLAP>
450.896

> <PUBCHEM_SHAPE_VOLUME>
126.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$