23073195
  -OEChem-09192615223D

 38 40  0     0  0  0  0  0  0999 V2000
   -2.3302   -3.3096    0.2626 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9506   -1.9653   -0.5939 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0536    0.0451    0.8216 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3284    0.1965    0.2569 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6233    0.8921    0.6980 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5983   -1.2622   -0.1363 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7123    0.7839   -0.3670 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6891   -1.3668   -1.1998 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2733    0.2718    1.3589 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9716   -0.6667   -0.7614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8988    1.0193    0.3401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6454   -1.1853    0.7211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0669    0.3792   -0.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8927   -1.0115    0.1670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7206    2.4040    0.2449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1095    1.1571   -0.6209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7683    3.1552   -0.2954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8143   -2.0803   -0.0945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9453    2.5434   -0.7223 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9611    0.7254   -0.6342 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9857    0.4457    1.6329 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4279    1.9510    0.9057 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6965   -1.7334   -0.5387 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8988   -1.8414    0.7461 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6384    1.2353    0.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4130    1.3558   -1.2540 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3307   -0.9198   -2.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8990   -2.4216   -1.4100 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2697    1.2527    1.8468 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4520   -0.4703    2.1465 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7074   -0.7026   -1.5727 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4076   -1.2038    0.0899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1317   -2.0755    1.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1929    2.8905    0.5695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0351    0.7012   -0.9598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6616    4.2333   -0.3847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7459    3.1485   -1.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9770   -4.0227    0.0740 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 38  1  0  0  0  0
  2 18  2  0  0  0  0
  3  9  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 20  1  0  0  0  0
  5  7  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 10  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  2  0  0  0  0
 12 14  2  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  2  0  0  0  0
 14 18  1  0  0  0  0
 15 17  1  0  0  0  0
 15 34  1  0  0  0  0
 16 19  1  0  0  0  0
 16 35  1  0  0  0  0
 17 19  2  0  0  0  0
 17 36  1  0  0  0  0
 19 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
23073195

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
18
29
12
27
30
17
24
21
9
14
28
16
19
25
8
3
20
6
11
22
4
23
10
26
2
13
7
15
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.65
11 -0.15
12 -0.3
14 -0.09
15 -0.15
16 -0.15
17 -0.15
18 0.81
19 -0.15
2 -0.57
3 0.05
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.5
9 0.26

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 cation
3 1 2 18 anion
5 3 11 12 13 14 rings
6 11 13 15 16 17 19 rings
6 4 5 6 7 8 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
016011AB00000001

> <PUBCHEM_MMFF94_ENERGY>
27.0579

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.67

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18334851706210919700
11640471 11 17386287588889858124
12173636 292 18192424178231566157
12500047 106 18337110038854212268
12553582 1 18191857023795416379
12788726 201 18260822726505462819
14790565 3 18123755257930764185
15475509 8 18341894113285002871
15961568 22 18044932618208395932
16945 1 18265031588576713129
17134986 127 17758107103645267197
17357779 13 18198045057977035991
17780758 139 10375592522080747996
1813 80 18123492702178867027
18186145 218 18126845997784397544
18785283 64 17184756788670403393
19141452 34 18059018401388804275
19591789 44 18123469380748627369
200 152 16702015323668543376
20645476 183 18115588123907348537
20645477 56 18336830792686355968
20645477 70 17131830937605490444
20693207 138 18059593372981691102
20871999 31 18410288116734407237
21524375 3 17682117673206060761
21713013 43 18202294597609661462
221490 88 18272657861688630326
22182313 1 18124571318769597233
22393880 68 18339931416267955926
22802520 49 18272923921162741016
23227448 37 18408323276434130508
23352939 185 18198632227193212201
23402539 116 18333443258044198864
23557571 272 18411982489896376300
23559900 14 18199182898457561074
2748010 2 18049697888522368729
2871803 45 18340203085285846126
3268164 11 18113615698773272846
4028521 119 18261392174755172940
458136 41 17763465011508171345
4921388 177 18410860936290624636
6049 1 18131344241582145608
6913067 236 17913750972270972322
7364860 26 17473539630733590217
7399639 24 17985533692718263032
81228 2 18335982055883138545
9709674 26 18343301427548189150

> <PUBCHEM_SHAPE_MULTIPOLES>
374.29
8.38
3.2
0.99
9.22
0.19
-0.05
0.9
2.77
-4.24
0.35
0.45
0
0.84

> <PUBCHEM_SHAPE_SELFOVERLAP>
805.965

> <PUBCHEM_SHAPE_VOLUME>
206

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$