70679965
  -OEChem-05052420523D

 29 32  0     1  0  0  0  0  0999 V2000
   -0.5848    2.3467    0.0260 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1745    0.1491    0.1346 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4193   -0.7481   -0.1636 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1298   -1.2727    0.4278 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1559   -2.0607    0.1300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3608   -1.7318   -0.3436 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1744   -0.9604    0.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5665    0.2991    0.0416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8026    1.1394    0.0712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1502    0.5918    0.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5509   -1.0919   -0.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3191    1.4548   -0.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7630   -0.9777   -0.1724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3745    1.2277    0.1177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3865    0.2390    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3209    0.0667   -0.1194 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7093    1.3292   -0.1599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3443   -1.3125    1.5063 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1100   -2.5723   -0.8371 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3720   -2.7845    0.9214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1735   -1.7865   -1.4220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7188   -2.7022    0.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0232   -2.0683    0.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8725    2.4409   -0.1196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1676   -1.9719   -0.3056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5249    2.2893    0.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4551    0.3984    0.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4030   -0.0083   -0.1847 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3255    2.2197   -0.2538 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  6  1  0  0  0  0
  3 10  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  2  0  0  0  0
  9 10  1  0  0  0  0
 10 14  2  0  0  0  0
 11 16  1  0  0  0  0
 11 23  1  0  0  0  0
 12 17  1  0  0  0  0
 12 24  1  0  0  0  0
 13 15  2  0  0  0  0
 13 25  1  0  0  0  0
 14 15  1  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 17  2  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70679965

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.57
10 -0.24
11 -0.15
12 -0.15
13 -0.3
14 -0.15
15 -0.15
16 -0.15
17 -0.15
2 -0.48
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 0.05
4 0.3
5 0.14
6 0.26
7 -0.14
8 0.12
9 0.71

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 3 cation
5 2 4 5 7 8 rings
5 3 10 13 14 15 rings
6 2 3 4 6 9 10 rings
6 7 8 11 12 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
04367D9D00000001

> <PUBCHEM_MMFF94_ENERGY>
44.2194

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.736

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18410846668377956515
10411042 1 16249128387364802583
10608611 8 18409727352634762660
10616163 171 18341333383081048455
10967382 1 18410573989689167482
11132069 177 18412537730256900928
11471102 20 18409726253170412878
11806522 49 18338513166136591391
13140716 1 18337666524813515370
13221675 6 18411417293406118310
13380535 76 18409168822487694522
15196674 1 18410575088958046215
15442244 35 18194401078874304858
15536298 74 18342176661328115598
15775835 57 18411703183614282606
16945 1 18338229345643578306
17802600 8 18409725145369615200
18186145 218 18259981565634294430
19591789 44 18411418448910946755
200 152 18131067129959553440
20510252 161 18200876179880179441
20645477 70 18340485573611003887
21267235 1 18410865360043980119
21501502 16 18267022752130485322
22854114 111 18261111859445602994
231179 274 17676757708760632287
2334 1 18266458904634595426
23402539 116 18342730832310446350
23402655 69 18413106138966107908
23463225 33 18409166597388283750
23559900 14 18272088323366244248
25 1 18335137592134899954
2748010 2 18266464402308804834
2871803 45 18336260167567932287
335352 9 18266458698428621366
34934 24 18411693309473926103
4028521 119 18334570226949544557
4340502 62 16877947118561931307
474 4 17604716706561443372
4990 188 18060146427071811086
5104073 3 18410573976593211514
528886 8 18411414037900016418
537710 114 18410859884060859061
57096353 35 18411698824248870951
69090 78 18342454858986537534
7364860 26 18269274569499118702
77779 3 18411702088397622143
8809292 202 18260833725689990691
9709674 26 18412550907190704518
9981440 41 17470165221127615536

> <PUBCHEM_SHAPE_MULTIPOLES>
334.02
7.72
2.05
0.63
0.6
0.04
0
0.79
0.4
-0.23
0
0
-0.04
-0.23

> <PUBCHEM_SHAPE_SELFOVERLAP>
756.719

> <PUBCHEM_SHAPE_VOLUME>
176.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$