104916
  -OEChem-04192416233D

 31 34  0     0  0  0  0  0  0999 V2000
    1.3450    2.5811    0.0372 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3110    0.2129    0.0557 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2846   -0.7436    0.0125 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9839    1.8170   -0.0236 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9121   -0.0255    0.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6704    1.3347    0.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2221   -0.4957    0.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7796    1.5033    0.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2444    0.4855   -0.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6362   -0.1818    0.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6985    2.2331   -0.0147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5494   -1.8660    0.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5642    0.0451   -0.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6596    0.7729   -0.0421 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9723   -1.5414    0.0481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8805   -2.2707   -0.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8879   -1.3144   -0.0304 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9960    0.3747   -0.0766 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3087   -1.9396    0.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3205   -0.9815   -0.0486 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3585   -1.5895    0.5622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5435    3.3042   -0.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7719   -2.6259    0.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3753    0.7712   -0.0512 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4747    1.8394   -0.0690 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2250   -2.3279    0.0913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1301   -3.3273   -0.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9294   -1.6223   -0.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7846    1.1200   -0.1258 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5623   -2.9956    0.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3610   -1.2915   -0.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  2 10  1  0  0  0  0
  3  5  1  0  0  0  0
  3 21  1  0  0  0  0
  4  9  1  0  0  0  0
  4 11  2  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  2  0  0  0  0
  9 13  2  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 12 23  1  0  0  0  0
 13 17  1  0  0  0  0
 13 24  1  0  0  0  0
 14 18  1  0  0  0  0
 14 25  1  0  0  0  0
 15 19  2  0  0  0  0
 15 26  1  0  0  0  0
 16 17  2  0  0  0  0
 16 27  1  0  0  0  0
 17 28  1  0  0  0  0
 18 20  2  0  0  0  0
 18 29  1  0  0  0  0
 19 20  1  0  0  0  0
 19 30  1  0  0  0  0
 20 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
104916

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.57
10 0.12
11 0.16
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 -0.16
20 -0.15
21 0.4
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 -0.52
30 0.15
31 0.15
4 -0.62
5 0.1
6 0.09
8 0.54
9 0.31

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 3 donor
1 4 acceptor
5 2 3 5 6 8 rings
6 10 14 15 18 19 20 rings
6 4 5 6 7 9 11 rings
6 7 9 12 13 16 17 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>
4

> <PUBCHEM_CONFORMER_ID>
000199D400000001

> <PUBCHEM_MMFF94_ENERGY>
81.2554

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.649

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18412263900354106302
10622 236 17126466643807954071
11045515 52 18040433291429530285
11806522 49 18335701671685578788
12107183 9 17688306785815310466
12236239 1 17894349960654880534
12553582 1 18337658785018898451
13140716 1 18340495564210914345
13167823 11 18408602539724060466
13288520 33 18412265029834987991
13544653 18 18335709359455525066
13685833 64 18335706087381847483
138480 1 15096205713561980705
13862211 1 18411132545654077414
14341114 176 18412269444982214465
14790565 3 17619352000622473497
15196674 1 18410573972287648256
15352361 1 18410855477329324886
15536298 74 18269835470336265568
15927050 60 17550949634786555124
17492 89 18122062280601368027
17804303 29 18413671318313510761
1813 80 17530963605057572636
18681886 176 18410856569437687850
19141452 34 18343304782034009951
200 152 18272931630634123491
20261772 1 17917989516249646318
20281475 54 18410296916938105052
21033648 29 17131535168355211370
21267235 1 18410301306442160802
221490 88 18263649635082137483
22950370 63 18410859866870258474
2297311 6 18271817799980989246
23366157 5 18042122236037537012
23402539 116 18342170064595939895
23557571 272 18200882773108327956
23559900 14 18339634628862435769
239999 70 18202007638392353998
2871803 45 18334009489010106826
3004659 81 18187364307883932494
335352 9 18410855448166608277
350125 39 18410859854581799881
4214541 1 18410575046013660996
465052 167 18271531999735386935
4921388 177 16154000143898102059
5104073 3 18342173337144807136
559249 180 18190174594552323154
67856867 119 18261113036673253100
7364860 26 18268991075666349824
7495541 125 17988638619086557114
77779 3 18411138005026495822
8809292 202 18334297599790294291
8863177 126 17752781392165892587
9709674 26 18263365943897209266

> <PUBCHEM_SHAPE_MULTIPOLES>
390.78
10.97
2.46
0.6
5.04
0.34
0
-5.22
-0.23
-0.82
0.01
0
-0.02
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
890.348

> <PUBCHEM_SHAPE_VOLUME>
202.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$