69297
  -OEChem-10091910313D

 31 32  0     0  0  0  0  0  0999 V2000
    0.0078    1.2281   -0.1517 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0009   -0.1009    0.4402 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2013   -0.1369    1.2559 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2040   -0.1374    1.2664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4784   -0.1029    0.4863 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4895   -0.1028    0.4845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0753    1.1200    0.1793 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0732   -1.2940    0.0754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0758   -1.2937    0.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0737    1.1197    0.1824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2696    1.1520   -0.5405 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2645   -1.2622   -0.6495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2700   -1.2617   -0.6470 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2650    1.1514   -0.5427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8669   -0.0387   -0.9536 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8603   -0.0397   -0.9586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2062    0.6820    1.9902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1973   -1.0541    1.8614 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2002   -1.0561    1.8694 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2090    0.6839    1.9979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6240    2.0560    0.4975 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6168   -2.2519    0.3085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6203   -2.2533    0.3033 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6226    2.0541    0.5041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7349    2.1040   -0.7787 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7278   -2.1894   -0.9739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7351   -2.1888   -0.9693 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7297    2.1033   -0.7827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7968   -0.0138   -1.5142 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7878   -0.0149   -1.5230 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0088    0.9848   -1.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 31  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  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  7  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 21  1  0  0  0  0
  8 12  1  0  0  0  0
  8 22  1  0  0  0  0
  9 13  2  0  0  0  0
  9 23  1  0  0  0  0
 10 14  2  0  0  0  0
 10 24  1  0  0  0  0
 11 15  2  0  0  0  0
 11 25  1  0  0  0  0
 12 16  2  0  0  0  0
 12 26  1  0  0  0  0
 13 15  1  0  0  0  0
 13 27  1  0  0  0  0
 14 16  1  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69297

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.3
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
2 -0.64
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 0.41
30 0.15
31 0.4
4 0.41
5 -0.14
6 -0.14
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00010EB100000001

> <PUBCHEM_MMFF94_ENERGY>
40.1121

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 16515404096930681023
10354089 29 10665231454021204166
10498660 4 17676198065911105317
11543360 7 18411981385815377408
12363563 72 15841555184143719995
12596602 18 11095880458500400878
12670546 177 18408885135291213471
12707595 3 16558746832143723130
12892183 10 9295289430491648778
13167823 11 18202001031783138775
13675066 3 9151180852191022626
1420 369 14477242665007834253
14251718 22 18273214235414040844
14252887 29 13110967505153407702
14528608 73 18335423504028936668
15188451 53 12103550975557254133
15239154 128 15430037655833101751
15375358 24 17894634777089689496
17834072 33 18411699906559549684
17870717 6 18131638867922607823
1798214 20 17917711292631412190
1813 80 14692576541261547584
18186145 218 17168145637116302626
18222031 100 14979952583924996873
19050596 39 9223227451133771675
193927 3 15913335714136323839
19784866 34 16443061698957731321
19862831 5 18407760326316620120
200 152 17918275341880079680
20281475 54 17846224306431487570
20300324 65 18409448090077892849
20325693 3 18412262831502757327
20369508 70 17346593084849970362
20432913 95 13686301274601103662
204376 136 14562529578835615673
20645477 56 13984663659135280059
20645477 70 18341335505084841550
20671657 53 17418093243298270241
20871999 31 18410011048452333387
21065199 12 9223236242926590690
21637258 2 16486983830793498654
22646028 1 15697999634606703051
22854114 59 10159696901989426451
23402539 116 18113898265188582534
23402655 69 18335144176562182436
23403322 49 17561080306937876679
23559900 14 18059565923212719176
26918003 58 10159701278508490015
29717793 49 17846785079021015188
3004659 81 18339924814655386198
3060560 45 18408606963962277710
312423 11 15985111850514515760
314173 85 14405188360862185803
32948 21 18341611469138236088
351380 3 15913329104313563415
4028521 119 17748821895731712485
42 15 10952053355218396688
4214541 1 18341332214891745449
4259306 186 17275107197776681222
465052 167 16200152139914995661
4921388 177 18040441031366681867
4990 188 18410294700987928058
5281201 14 18408890641687395092
5924683 9 8069730881109656105
633830 44 17675926477795966746
77779 3 18411702088381797869
960060 61 18410578375067002894

> <PUBCHEM_SHAPE_MULTIPOLES>
318.42
11.8
1.44
1.07
0.05
0.05
0.11
0.52
-4.74
0
-0.19
-0.01
0.05
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
671.956

> <PUBCHEM_SHAPE_VOLUME>
178.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$