6057
  -OEChem-06042102323D

 24 24  0     1  0  0  0  0  0999 V2000
   -1.7727   -1.6313   -0.9931 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2183   -0.6351   -0.3947 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4801   -1.1584    0.4234 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2387    1.4947   -0.2351 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0493    1.0210    0.7633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0479    0.6553   -0.3458 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3618    0.5774    0.4529 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7803   -0.6798    0.8553 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2077    1.4373   -0.2276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5197   -0.7846   -0.2378 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0827   -1.0891    0.5690 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5101    1.0280   -0.5141 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9476   -0.2353   -0.1158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3631    0.5945    1.7261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0322    2.1089    0.9190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6246    0.8135   -1.3445 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1158   -1.3512    1.3914 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8752    2.4217   -0.5440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9777    2.4737   -0.3486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6297    1.4190    0.7038 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4114   -2.0754    0.8853 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1790    1.6973   -1.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0912   -2.5568   -0.9282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3494   -1.5339   -0.0467 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 23  1  0  0  0  0
  2 13  1  0  0  0  0
  2 24  1  0  0  0  0
  3 10  2  0  0  0  0
  4  6  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 10  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 17  1  0  0  0  0
  9 12  2  0  0  0  0
  9 18  1  0  0  0  0
 11 13  2  0  0  0  0
 11 21  1  0  0  0  0
 12 13  1  0  0  0  0
 12 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6057

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.65
10 0.66
11 -0.15
12 -0.15
13 0.08
17 0.15
18 0.15
19 0.36
2 -0.53
20 0.36
21 0.15
22 0.15
23 0.5
24 0.45
3 -0.57
4 -0.99
5 0.14
6 0.33
7 -0.14
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 donor
1 3 acceptor
1 4 cation
1 4 donor
3 1 3 10 anion
6 7 8 9 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
2

> <PUBCHEM_CONFORMER_ID>
000017A900000001

> <PUBCHEM_MMFF94_ENERGY>
24.6717

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.579

> <PUBCHEM_SHAPE_FINGERPRINT>
11401426 45 18260825969669806040
11769659 78 18341888602140244366
12897270 3 18113612430313781153
12932764 1 18129942394110394737
13296908 3 18273209815755699136
14128692 85 18413106186426960904
14325111 11 18335140912065485488
15775835 57 18114465560973810741
16945 1 18192425496627847928
17844478 74 18042131002144350971
18186145 218 17821725039901998140
19422 9 18339652238544457555
20279233 1 16988554689153481036
20645476 183 18335698308821443519
21119208 17 18408603630292033564
23402539 116 18187363195624195710
23402655 69 18040997289201717828
23552423 10 18334289902945012705
23559900 14 18059850633264985618
23598291 2 17897714375777863563
305870 269 9727642699922544684
3312278 4 18411419475307455705
465052 167 18126856117313195127
7364860 26 18128814329724976200
81228 2 16485866700213349416
93112 12 18335417954599056069
9939556 21 18408885126759599821

> <PUBCHEM_SHAPE_MULTIPOLES>
244.94
6.02
1.6
0.87
0.36
0.04
0.03
-1.03
-0.95
-0.57
-0.12
-0.03
-0.09
-0.3

> <PUBCHEM_SHAPE_SELFOVERLAP>
506.139

> <PUBCHEM_SHAPE_VOLUME>
140.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
