170832
  -OEChem-05032421163D

 40 42  0     1  0  0  0  0  0999 V2000
    0.5813    1.8823   -0.4263 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3689    2.1616    1.6608 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5531    0.2174   -0.4294 N   0  0  2  0  0  0  0  0  0  0  0  0
    2.1417   -0.0700    0.9591 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1893   -1.0203   -1.1398 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5951    0.0408    1.0263 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1086   -0.9116    0.0198 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6561   -0.9732   -1.3275 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6117   -1.5114    1.1956 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6312   -2.1451   -0.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6121   -0.6910   -0.0653 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9714    0.5456   -0.5472 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2026    1.4803    0.8203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4471   -1.2163    0.9183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1479    0.0356   -1.1263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8251   -1.0141    0.8407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5260    0.2379   -1.2038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3645   -0.2871   -0.2203 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2669    3.2387   -0.7571 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5884    0.6275    1.6781 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6636   -1.1004   -2.1245 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2711   -0.2257    2.0422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0097   -1.9254    0.4370 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3307   -1.8643   -1.8805 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4308   -0.1202   -1.9755 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9643   -2.0621    1.8857 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6242   -1.5232    1.6164 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6513   -2.4698   -0.4356 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9851   -3.0269   -0.2571 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6416   -0.2380   -0.1794 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1900    1.4656    0.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2242    0.7426   -1.5947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0389   -1.7826    1.7511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5348    0.4765   -1.9034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4779   -1.4219    1.6068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9462    0.8077   -2.0274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4372   -0.1284   -0.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6158    3.4290   -1.7754 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7809    3.9230   -0.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8153    3.3959   -0.7213 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 19  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  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  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 14 16  1  0  0  0  0
 14 33  1  0  0  0  0
 15 17  2  0  0  0  0
 15 34  1  0  0  0  0
 16 18  2  0  0  0  0
 16 35  1  0  0  0  0
 17 18  1  0  0  0  0
 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
170832

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
4
3
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.43
11 -0.14
12 0.27
13 0.66
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.28
2 -0.57
3 -0.81
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
4 0.27
5 0.27
6 0.06
7 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 3 cation
6 11 14 15 16 17 18 rings
8 3 4 5 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
00029B5000000002

> <PUBCHEM_MMFF94_ENERGY>
57.7804

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 18130514015650415449
10618630 7 18272653394052392810
10863032 1 17749103379081995414
11086676 242 18060416880988620074
11578080 2 15576926950411105437
11680611 10 17974286521942206082
116883 192 18195525878926446580
12491281 212 15068915134985691627
13134695 92 18130776872112624993
13172582 1 18060411434738077447
14181834 199 17986092214101381305
15848700 24 18272358750943186727
16945 1 18336536235286305676
17357779 13 18201711808859622917
18175812 5 11600005453187741443
18186145 218 17822013055992802143
18785283 64 17827652653127289285
20233049 118 17822280271756892961
21501502 16 18057332673805695162
21524375 3 17401484248097846193
23175994 123 18336549326452359399
23402539 116 18413103983488741198
23419403 2 17484480557098052584
23526113 38 18113902675640383475
23559900 14 18115014192065891234
2748010 2 18128809751041470524
296302 2 18333731338000304238
31174 14 18190466150355100811
54040823 5 18333734649525701594
7364860 26 18192996147721758341
7495541 125 18042129911312464891
74978 22 18338513157546845075
77492 1 16487254391762729695
81228 2 18125163727613363233
9981440 41 14422400279234619502

> <PUBCHEM_SHAPE_MULTIPOLES>
374.29
6.34
2.34
1.4
3.75
1.94
-0.09
-2.18
0.66
-0.93
-0.07
0.02
0.08
0.24

> <PUBCHEM_SHAPE_SELFOVERLAP>
801.888

> <PUBCHEM_SHAPE_VOLUME>
207.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$