19758
  -OEChem-04262422313D

 35 37  0     0  0  0  0  0  0999 V2000
    0.0228    0.0295    2.9953 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0441    0.0199    0.9777 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6431    0.3427    0.3004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5304   -1.5916    0.3044 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1178    1.2572    0.2702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7856   -0.1017    0.9662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3016   -2.2445   -0.5510 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2751    2.4262    0.9475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7634    1.0428   -0.9000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7537   -2.0343    0.7015 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7508    0.9288   -0.8880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0482    0.1536    0.4313 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1346   -3.4668   -1.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1569    3.3643    0.4108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0262    1.2982   -1.4348 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900   -3.2567    0.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6327    1.8670   -1.4245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1685    0.8535   -0.7690 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3803   -3.9729   -0.6913 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8356    3.0848   -0.7751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7168   -0.6642    1.8916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2713   -1.8813   -0.8593 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7366    2.6678    1.8549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9004    1.3935   -1.4521 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3878   -1.4759    1.3798 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5879    0.0059   -1.4276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9375   -0.1964    0.9470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4953   -4.0247   -1.7488 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3102    4.3151    0.9129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1203    1.8405   -2.3711 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1609   -3.6499    0.4773 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1556    1.6528   -2.3521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1516    1.0509   -1.1864 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7202   -4.9244   -1.0897 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5197    3.8165   -1.1947 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  3  9  1  0  0  0  0
  4  7  2  0  0  0  0
  4 10  1  0  0  0  0
  5  8  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 21  1  0  0  0  0
  7 13  1  0  0  0  0
  7 22  1  0  0  0  0
  8 14  1  0  0  0  0
  8 23  1  0  0  0  0
  9 15  2  0  0  0  0
  9 24  1  0  0  0  0
 10 16  2  0  0  0  0
 10 25  1  0  0  0  0
 11 17  2  0  0  0  0
 11 26  1  0  0  0  0
 12 18  2  0  0  0  0
 12 27  1  0  0  0  0
 13 19  2  0  0  0  0
 13 28  1  0  0  0  0
 14 20  2  0  0  0  0
 14 29  1  0  0  0  0
 15 18  1  0  0  0  0
 15 30  1  0  0  0  0
 16 19  1  0  0  0  0
 16 31  1  0  0  0  0
 17 20  1  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
 19 34  1  0  0  0  0
 20 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
19758

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
35
1 -0.68
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 1.09
20 -0.15
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 -0.14
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
4 -0.14
5 -0.14
6 -0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
6 3 6 9 12 15 18 rings
6 4 7 10 13 16 19 rings
6 5 8 11 14 17 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
00004D2E00000001

> <PUBCHEM_MMFF94_ENERGY>
60.2126

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18122085322852731433
10871710 139 17476109846569770270
11045515 52 17830461570069877582
11101153 10 17833282926557872174
11322862 65 17908722956593350190
11578080 2 15510891269989765052
116883 192 17403733346308134300
12592029 89 18336274512853718090
12617007 42 17904187136580624773
12730499 353 18337964475791110465
13004483 165 17473817325902249055
13681431 1 18193838132835724232
13911987 19 17974316255922370486
13955234 65 18411420592663435249
14004458 79 17183909605917372364
14817 1 14802425127208415160
14955137 171 18411982434283685698
15210252 30 17105650246497339317
15502722 9 18409169887691909181
17134986 127 18337106890242614924
17357779 13 17477180757435185567
1813 80 17698173846039038775
18785283 64 18335711511624498073
19591789 44 18195252332433230703
20600515 1 17910678665873569707
20602899 9 18056500557940707704
20671657 53 17978793411303710327
21285901 2 16759703172477997045
21304303 282 17405945984694709708
21524375 3 18116428330953041601
23114952 82 18261112911855236501
23419403 2 17248137263984073594
23557571 272 17471841512023152138
23559900 14 18267568132185042837
238 59 18336529565418431917
25222932 49 15039831025486126645
298252 57 18117558646070505433
3060560 45 18410008883509546813
350125 39 18265895950349452410
3729539 64 18194713456477944366
458136 41 18338813302714457233
46194498 28 18118099409066687109
5262128 65 18118963586155585081
6442390 28 18051141577190599955
6443956 14 18051405172023428021
7364860 26 18337667521077057661
81228 2 17185035510050454464
84936 31 18270381820230154925

> <PUBCHEM_SHAPE_MULTIPOLES>
419.29
5.15
4.87
1.78
5.86
3.33
1.17
-3.15
-1.48
-5.63
-1.47
0.08
-0.28
0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
883.097

> <PUBCHEM_SHAPE_VOLUME>
235.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$