10138
  -OEChem-04252422393D

 34 37  0     1  0  0  0  0  0999 V2000
    2.2603   -1.8073   -0.5487 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3016   -2.2894    1.5575 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6550   -0.6253   -0.5926 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8634    2.7835   -0.3659 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4349    0.5371    0.0046 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9537    2.0314    0.0975 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0659   -1.8904    0.2378 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1458   -0.3871    0.1456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4943   -2.3842   -0.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4172    0.0284    0.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3016   -1.1225   -0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9608   -2.3734   -0.7779 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1564    0.2889    0.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2896   -0.4677   -0.2358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9553    1.3533   -0.1839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6314   -0.9903   -0.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3417    1.6235    0.5033 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5620    0.1143   -0.2449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2864    1.5429   -0.2021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2195    0.3790   -0.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6134    2.2033    0.4850 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7214    1.4519    0.1054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8461   -3.0937    0.7235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5783   -2.8495   -1.0228 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0811   -3.4603   -0.7055 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6646   -2.1423   -1.8092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2946    2.1987   -0.3246 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3647   -3.2598    1.5672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3015   -1.8413   -0.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5151    2.2346    0.8509 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7237    3.2428    0.7830 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3595   -1.5278   -0.8042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8286    2.6635   -0.3512 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8689    2.9609    0.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 14  1  0  0  0  0
  2  7  1  0  0  0  0
  2 28  1  0  0  0  0
  3 18  1  0  0  0  0
  3 32  1  0  0  0  0
  4 19  1  0  0  0  0
  4 33  1  0  0  0  0
  5 20  2  0  0  0  0
  6 22  1  0  0  0  0
  6 34  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  8 10  2  0  0  0  0
  8 13  1  0  0  0  0
  9 11  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  2  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 14  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
 15 27  1  0  0  0  0
 16 20  1  0  0  0  0
 16 29  1  0  0  0  0
 17 21  2  0  0  0  0
 17 30  1  0  0  0  0
 18 22  2  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 21 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10138

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.36
11 -0.14
12 0.28
13 0.03
14 0.08
15 -0.15
16 -0.14
17 -0.15
18 0.08
19 0.09
2 -0.68
20 0.54
21 -0.15
22 0.08
27 0.15
28 0.4
29 0.15
3 -0.53
30 0.15
31 0.15
32 0.45
33 0.45
34 0.45
4 -0.53
5 -0.57
6 -0.53
7 0.42
8 -0.17
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 donor
1 4 donor
1 5 acceptor
1 6 donor
5 7 8 9 10 11 rings
6 1 7 8 12 13 14 rings
6 10 11 15 16 19 20 rings
6 13 14 17 18 21 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
181

> <PUBCHEM_CONFORMER_ID>
0000279A00000002

> <PUBCHEM_MMFF94_ENERGY>
73.8042

> <PUBCHEM_FEATURE_SELFOVERLAP>
56.031

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17691972561667123902
10498660 4 18261105223911515853
10608611 8 18411981390105056757
10646746 165 18408604755615611156
10948715 1 18410292501590340566
10967382 1 18411982442372044261
1100329 8 17188134492369315792
11370993 70 18411696603714063036
12173636 292 18338512048959668167
12403259 226 18055350503042853355
12403259 415 18410295808836646708
12403260 363 18338505443447731038
12592029 89 18334574616163677778
12730499 353 18411708677352545819
12788726 201 16883310750677646762
13140716 1 18338791329186946018
13402501 40 18411138051828485709
13464514 151 18339082570914071098
138480 1 17835240039057007447
14790565 3 18339932532374351417
15196674 1 18412263968888362494
15536298 74 18343021085957560790
16945 1 18340482356596154814
18186145 218 18201729439562969408
19591789 44 18410292497516815363
200 152 17561083635315751069
20510252 161 18341053020674395265
20645477 70 17704080577343326740
21267235 1 18340496594496883807
21279426 13 18268433443356506406
21524375 3 18408604764174027035
221357 26 18272088266962152197
23227448 37 18342174522397661239
23402539 116 18339071717526407132
23558518 356 18261674903598375370
23559900 14 18343585166394794092
238 59 17613961176673013149
25 1 18411135801423449494
2748010 2 17908428300457317158
3004659 81 18261683567776747398
335352 9 18412265013172200734
350125 39 18411142458681040305
3524813 1 18335698304299636053
4340502 62 17022625252465111171
474 4 17894920628432378957
495365 180 17417520419631643128
5104073 3 18410575114764923611
59755656 215 18410577253964448679
6138700 20 18267026060089415598
633830 44 18410569595716097446
69090 78 18271805769477165991
7364860 26 18341331072340884439
7808743 9 18192992836497307816
9709674 26 18341336698790298854
9981440 41 18335697307993993298

> <PUBCHEM_SHAPE_MULTIPOLES>
417.53
8.79
2.88
0.77
0.7
0.12
0.12
-5.02
-0.86
0.03
0.06
-0.14
0.24
0.68

> <PUBCHEM_SHAPE_SELFOVERLAP>
950.667

> <PUBCHEM_SHAPE_VOLUME>
218.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$